NASA Technical Reports Server (NTRS)
Chiu, Huei-Huang
1989-01-01
A theoretical method is being developed by which the structure of a radiation field can be predicted by a radiation potential theory, similar to a classical potential theory. The introduction of a scalar potential is justified on the grounds that the spectral intensity vector is irrotational. The vector is also solenoidal in the limits of a radiation field in complete radiative equilibrium or in a vacuum. This method provides an exact, elliptic type equation that will upgrade the accuracy and the efficiency of the current CFD programs required for the prediction of radiation and flow fields. A number of interesting results emerge from the present study. First, a steady state radiation field exhibits an optically modulated inverse square law distribution character. Secondly, the unsteady radiation field is structured with two conjugate scalar potentials. Each is governed by a Klein-Gordon equation with a frictional force and a restoring force. This steady potential field structure and the propagation of radiation potentials are consistent with the well known results of classical electromagnetic theory. The extension of the radiation potential theory for spray combustion and hypersonic flow is also recommended.
Noncommutative potential theory: A survey
NASA Astrophysics Data System (ADS)
Cipriani, Fabio
2016-07-01
The aim of these notes is to provide an introduction to Noncommutative Potential Theory as given at I.N.D.A.M.-C.N.R.S. ;Noncommutative Geometry and Applications; Lectures, Villa Mondragone-Frascati June 2014.
Potential theory for directed networks.
Zhang, Qian-Ming; Lü, Linyuan; Wang, Wen-Qiang; Zhu, Yu-Xiao; Zhou, Tao
2013-01-01
Uncovering factors underlying the network formation is a long-standing challenge for data mining and network analysis. In particular, the microscopic organizing principles of directed networks are less understood than those of undirected networks. This article proposes a hypothesis named potential theory, which assumes that every directed link corresponds to a decrease of a unit potential and subgraphs with definable potential values for all nodes are preferred. Combining the potential theory with the clustering and homophily mechanisms, it is deduced that the Bi-fan structure consisting of 4 nodes and 4 directed links is the most favored local structure in directed networks. Our hypothesis receives strongly positive supports from extensive experiments on 15 directed networks drawn from disparate fields, as indicated by the most accurate and robust performance of Bi-fan predictor within the link prediction framework. In summary, our main contribution is twofold: (i) We propose a new mechanism for the local organization of directed networks; (ii) We design the corresponding link prediction algorithm, which can not only testify our hypothesis, but also find out direct applications in missing link prediction and friendship recommendation.
Field Analysis and Potential Theory
1985-06-01
distance measured from a point singularity P, then the total source strength associated with a neighbourhood of P remains finite if foIt’ n is bounded...a neighbourhood of the source, where it takes the form ii 296 FIELD ANALYSIS AND POTENTIAL THEORY [Sec.4.11 T- 1k + U where r’ is distance measured ...8217,t) + f2(x~yzt) in a neighbourhood of the point P, where r’ is distance measured from P and fj and f 2 are well-behaved functions of space and time
General Potential Theory of Arbitrary Wing Sections
NASA Technical Reports Server (NTRS)
Theodorsen, T.; Garrick, I. E.
1979-01-01
The problem of determining the two dimensional potential flow around wing sections of any shape is examined. The problem is condensed into the compact form of an integral equation capable of yielding numerical solutions by a direct process. An attempt is made to analyze and coordinate the results of earlier studies relating to properties of wing sections. The existing approximate theory of thin wing sections and the Joukowski theory with its numerous generalizations are reduced to special cases of the general theory of arbitrary sections, permitting a clearer perspective of the entire field. The method which permits the determination of the velocity at any point of an arbitrary section and the associated lift and moments is described. The method is also discussed in terms for developing new shapes of preassigned aerodynamical properties.
The effective potential in nonconformal gauge theories
NASA Astrophysics Data System (ADS)
Brandt, F. T.; Chishtie, F. A.; McKeon, D. G. C.
2017-01-01
By using the renormalization group (RG) equation it has proved possible to sum logarithmic corrections to quantities that arise due to quantum effects in field theories. In particular, the effective potential V in the Standard Model in the limit that there are no massive parameters in the classical action (the “conformal limit”) has been subject to this analysis, as has the effective potential in a scalar theory with a quartic self-coupling and in massless scalar electrodynamics. Having multiple coupling constants and/or mass parameters in the initial action complicates this analysis, as then several mass scales arise. We show how to address this problem by considering the effective potential in a Yukawa model when the scalar field has a tree-level mass term. In addition to summing logarithmic corrections by using the RG equation, we also consider the consequences of the condition V‧(v) = 0 where v is the vacuum expectation value of the scalar. If V is expanded in powers of logarithms that arise, then it proves possible to show that either v is zero or that V is independent of the scalar. (That is, either there is no spontaneous symmetry breaking or the vacuum expectation value is not determined by minimizing V as V is “flat”.)
Aerodynamic preliminary analysis system. Part 1: Theory. [linearized potential theory
NASA Technical Reports Server (NTRS)
Bonner, E.; Clever, W.; Dunn, K.
1978-01-01
A comprehensive aerodynamic analysis program based on linearized potential theory is described. The solution treats thickness and attitude problems at subsonic and supersonic speeds. Three dimensional configurations with or without jet flaps having multiple non-planar surfaces of arbitrary planform and open or closed slender bodies of non-circular contour may be analyzed. Longitudinal and lateral-directional static and rotary derivative solutions may be generated. The analysis was implemented on a time sharing system in conjunction with an input tablet digitizer and an interactive graphics input/output display and editing terminal to maximize its responsiveness to the preliminary analysis problem. Nominal case computation time of 45 CPU seconds on the CDC 175 for a 200 panel simulation indicates the program provides an efficient analysis for systematically performing various aerodynamic configuration tradeoff and evaluation studies.
Theory of scattering by complex potentials
Thylwe, K.; Froeman, N.
1983-10-15
The scattering problem for a non-relativistic spinless particle under the influence of a complex effective potential, which is spherically symmetric and tends to zero faster than 1/r at infinity, is considered. Certain general relations, which illuminate the influence of the imaginary part of the potential on the scattering process, are derived with the use of the expression for the probability current density. The rigorous phase-integral method developed by N. Froeman and P. O. Froeman is used for obtaining an exact, general formula for the scattering matrix, or equivalently, for the phase shift. The formula is expressed in terms of phase-integral approximations of an arbitrary order and certain quantities defined by convergent series. Estimating the latter quantities and omitting small corrections, an approximate formula is derived for the phase shift, valid for the case that only one complex turning point contributes essentially to the phase shift. Criteria for classifying a scattering problem as such a one-turning-point problem are given. The treatment is made general enough to also cover situations of interest in Regge-pole or complex angular momentum theory.
Theory of ionization potentials of nonmetallic solids
NASA Astrophysics Data System (ADS)
Kumagai, Yu; Butler, Keith T.; Walsh, Aron; Oba, Fumiyasu
2017-03-01
Since the ionization potential (IP) is one of the fundamental quantities in a solid, ruling the physical and chemical properties and electronic device performances, many researchers have quantified the IPs using first-principles calculations of slab models recently. However, the breakdown into bulk and surface contributions has remained a contentious issue. In this study, we discuss how to decompose the IP into the bulk and surface contributions by using the macroscopic average technique. Although this procedure quantifies well-defined macroscopic dipoles and corroborates with the continuous model, it is not consistent with the physical intuition. This is because the strong charge fluctuation inside solids significantly contributes to the macroscopic dipole potential. We also discuss the possibility of an alternative splitting procedure that can be consistent with the physical intuition, and conclude that it is possible only when both bulk and surface charge density is well decomposed into a superposition of spherical charges. In the latter part, we evaluate the IPs of typical semiconductors and insulators such as Si, diamond, GaAs, GaN, ZnO, and MgO, using atomic-charge and molecular-charge approximations, in which the charge density of a solid is described as a superposition of charge density of the constituent atoms and molecules, respectively. We find that the atomic-charge approximation also known as the model-solid theory can successfully reproduce the IPs of covalent materials, but works poorly for ionic materials. On the other hand, the molecular-charge approximation, which partly takes into account the charge transfer from cations to anions, shows better predictive performance overall.
Nucleon Optical Potential in Brueckner Theory
Haider, Wasi
2008-10-13
Recent results of g-matrix calculation of the nucleon optical potential are presented and their predictions are compared with experimental data for Sn-isotopes. Corrections to spin-orbit part of the potential are discussed. Extension of Bethe's method to calculate three nucleon interaction effects in the nucleon optical potential is presented.
Use of Holland's Vocational Theory with Potential High School Dropouts
ERIC Educational Resources Information Center
Cunningham, Claude H.; And Others
1977-01-01
The construct validity for potential high school dropouts (N=252) of Holland's theory of vocational choice as measured by the Vocational Preference Inventory (VPI) was studied. Results indicate Holland's theory is appropriate for potential high school dropouts and by implication, for other high school students. (Author)
General Potential Theory of Arbitrary Wing Section
NASA Technical Reports Server (NTRS)
Theodorsen, T; Garrick, I E
1934-01-01
This report gives the exact treatment of the problem of determining the 2-dimensional potential flow around wing sections of any type. The treatment is based directly on the solution of this problem as advanced by Theodorsen in NACA-TR-411. The problem condenses into the compact form of an integral equation capable of yielding numerical solutions by a direct process.
NASA Astrophysics Data System (ADS)
Pribram-Jones, Aurora
Warm dense matter (WDM) is a high energy phase between solids and plasmas, with characteristics of both. It is present in the centers of giant planets, within the earth's core, and on the path to ignition of inertial confinement fusion. The high temperatures and pressures of warm dense matter lead to complications in its simulation, as both classical and quantum effects must be included. One of the most successful simulation methods is density functional theory-molecular dynamics (DFT-MD). Despite great success in a diverse array of applications, DFT-MD remains computationally expensive and it neglects the explicit temperature dependence of electron-electron interactions known to exist within exact DFT. Finite-temperature density functional theory (FT DFT) is an extension of the wildly successful ground-state DFT formalism via thermal ensembles, broadening its quantum mechanical treatment of electrons to include systems at non-zero temperatures. Exact mathematical conditions have been used to predict the behavior of approximations in limiting conditions and to connect FT DFT to the ground-state theory. An introduction to FT DFT is given within the context of ensemble DFT and the larger field of DFT is discussed for context. Ensemble DFT is used to describe ensembles of ground-state and excited systems. Exact conditions in ensemble DFT and the performance of approximations depend on ensemble weights. Using an inversion method, exact Kohn-Sham ensemble potentials are found and compared to approximations. The symmetry eigenstate Hartree-exchange approximation is in good agreement with exact calculations because of its inclusion of an ensemble derivative discontinuity. Since ensemble weights in FT DFT are temperature-dependent Fermi weights, this insight may help develop approximations well-suited to both ground-state and FT DFT. A novel, highly efficient approach to free energy calculations, finite-temperature potential functional theory, is derived, which has the
Kramers' theory for diffusion on a periodic potential.
Ianconescu, Reuven; Pollak, Eli
2016-12-22
Kramers' turnover theory, based on the dynamics of the collective unstable normal mode (also known as PGH theory), is extended to the motion of a particle on a periodic potential interacting bilinearly with a dissipative harmonic bath. This is achieved by considering the small parameter of the problem to be the deviation of the collective bath mode from its value along the reaction coordinate, defined by the unstable normal mode. With this change, the effective potential along the unstable normal mode remains periodic, albeit with a renormalized mass, or equivalently a renormalized lattice length. Using second order classical perturbation theory, this not only enables the derivation of the hopping rates and the diffusion coefficient, but also the derivation of finite barrier corrections to the theory. The analytical results are tested against numerical simulation data for a simple cosine potential, ohmic friction, and different reduced barrier heights.
Effective potential kinetic theory for strongly coupled plasmas
NASA Astrophysics Data System (ADS)
Baalrud, Scott D.; Daligault, Jérôme
2016-11-01
The effective potential theory (EPT) is a recently proposed method for extending traditional plasma kinetic and transport theory into the strongly coupled regime. Validation from experiments and molecular dynamics simulations have shown it to be accurate up to the onset of liquid-like correlation parameters (corresponding to Γ ≃ 10-50 for the one-component plasma, depending on the process of interest). Here, this theory is briefly reviewed along with comparisons between the theory and molecular dynamics simulations for self-diffusivity and viscosity of the one-component plasma. A number of new results are also provided, including calculations of friction coefficients, energy exchange rates, stopping power, and mobility. The theory is also cast in the Landau and Fokker-Planck kinetic forms, which may prove useful for enabling efficient kinetic computations.
Nonisentropic unsteady three dimensional small disturbance potential theory
NASA Technical Reports Server (NTRS)
Gibbons, M. D.; Whitlow, W., Jr.; Williams, M. H.
1986-01-01
Modifications that allow for more accurate modeling of flow fields when strong shocks are present were made into three dimensional transonic small disturbance (TSD) potential theory. The Engquist-Osher type-dependent differencing was incorporated into the solution algorithm. The modified theory was implemented in the XTRAN3S computer code. Steady flows over a rectangular wing with a constant NACA 0012 airfoil section and an aspect ratio of 12 were calculated for freestream Mach numbers (M) of 0.82, 0.84, and 0.86. The obtained results are compared using the modified and unmodified TSD theories and the results from a three dimensional Euler code are presented. Nonunique solutions in three dimensions are shown to appear for the rectangular wing as aspect ratio increases. Steady and unsteady results are shown for the RAE tailplane model at M = 0.90. Calculations using unmodified theory, modified theory and experimental data are compared.
A defence of the potential future of value theory
Marquis, D
2002-01-01
In this issue of the journal Mark Brown has offered a new argument against my potential future of value theory. I argue that even though the premises of this new argument are far more defensible than the premises of his old argument, the new argument does not show that the potential future of value theory of the wrongness of killing is false. If the considerations to which Brown appeals are used, not to show that the potential future of value theory is false, but to show that abortion is morally permissible, they are also unsuccessful. I also argue that Brown's clarified self-represented future of value account and Simon Parsons's account of the wrongness of killing are both subject to major difficulties. Finally, I show, in an appendix, that Brown's assertion that my discussion of his views suffers from major logical errors is false. PMID:12042410
Subsonic potential aerodynamics for complex configurations - A general theory
NASA Technical Reports Server (NTRS)
Morino, L.; Kuo, C.-C.
1974-01-01
A general theory of subsonic potential aerodynamic flow around a lifting body having arbitrary shape and motion is presented. By using the Green function method, an integral representation for the velocity potential is obtained for both supersonic and subsonic flow. Under the small perturbation assumption, the potential at any point in the field depends only upon the values of the potential and its normal derivative on the surface of the body. On the surface of the body, this representation reduces to an integro-differential equation relating the potential and its normal derivative (which is known from the boundary conditions) on the surface. The theory is applied to finite-thickness wings in subsonic steady and oscillatory flows.
Fast Galerkin BEM for 3D Potential Theory
Nintcheu Fata, Sylvain
2008-01-01
This paper is concerned with the development of a fast spectral method for solving direct and indirect boundary integral equations in 3D-potential theory. Based on a Galerkin approximation and the Fast Fourier Transform, the proposed method is a generalization of the precorrected-FFT technique to handle not only single-layer potentials but also double-layer potentials and higher-order basis functions. Numerical examples utilizing piecewise linear shape functions are presented to illustrate the performance of the method.
Effective Potential Theory for Transport Coefficients across Coupling Regimes
NASA Astrophysics Data System (ADS)
Baalrud, Scott D.
2013-10-01
Plasmas in several modern experiments, including dense, ultracold and dusty plasmas, can reach strong coupling where the Coulomb potential energy of interacting particles exceeds their average kinetic energy. Understanding how the many-body physics of correlations affects plasma transport properties in this regime is interesting both from a basic physics standpoint and as a practical matter. Transport coefficients are essential input required for accurate hydrodynamic modeling of these systems, which can include weakly coupled and strongly coupled components simultaneously. We discuss a physically motivated extension of plasma transport theory that is computationally efficient and versatile enough that it can be applied to essentially any transport property. Like conventional plasma theories, ours is based on a binary collision picture, but where particles interact via an effective potential that accounts for average affects of the intervening medium. This includes both correlations and screening. Hypernetted chain (HNC) theory, which is a well-established approximation for the pair correlation function, is used to derive the effective potential. The theory is shown to compare well with ion velocity relaxation in an ultracold plasma experiment, as well as classical molecular dynamics simulations of temperature relaxation in electron-ion plasmas, and diffusion in both one-component plasmas and ionic mixtures. This research was conducted in collaboration with Jerome Daligault and was supported by a Richard P. Feynman Postdoctoral Fellowship and the LDRD program at Los Alamos National Laboratory.
Algebraic perturbation theory for dense liquids with discrete potentials.
Adib, Artur B
2007-06-01
A simple theory for the leading-order correction g{1}(r) to the structure of a hard-sphere liquid with discrete (e.g., square-well) potential perturbations is proposed. The theory makes use of a general approximation that effectively eliminates four-particle correlations from g{1}(r) with good accuracy at high densities. For the particular case of discrete perturbations, the remaining three-particle correlations can be modeled with a simple volume-exclusion argument, resulting in an algebraic and surprisingly accurate expression for g{1}(r). The structure of a discrete "core-softened" model for liquids with anomalous thermodynamic properties is reproduced as an application.
Time-dependent potential-functional embedding theory
Huang, Chen; Libisch, Florian; Carter, Emily A.
2014-03-28
We introduce a time-dependent potential-functional embedding theory (TD-PFET), in which atoms are grouped into subsystems. In TD-PFET, subsystems can be propagated by different suitable time-dependent quantum mechanical methods and their interactions can be treated in a seamless, first-principles manner. TD-PFET is formulated based on the time-dependent quantum mechanics variational principle. The action of the total quantum system is written as a functional of the time-dependent embedding potential, i.e., a potential-functional formulation. By exploiting the Runge-Gross theorem, we prove the uniqueness of the time-dependent embedding potential under the constraint that all subsystems share a common embedding potential. We derive the integral equation that such an embedding potential needs to satisfy. As proof-of-principle, we demonstrate TD-PFET for a Na{sub 4} cluster, in which each Na atom is treated as one subsystem and propagated by time-dependent Kohn-Sham density functional theory (TDDFT) using the adiabatic local density approximation (ALDA). Our results agree well with a direct TDDFT calculation on the whole Na{sub 4} cluster using ALDA. We envision that TD-PFET will ultimately be useful for studying ultrafast quantum dynamics in condensed matter, where key regions are solved by highly accurate time-dependent quantum mechanics methods, and unimportant regions are solved by faster, less accurate methods.
Time-dependent potential-functional embedding theory.
Huang, Chen; Libisch, Florian; Peng, Qing; Carter, Emily A
2014-03-28
We introduce a time-dependent potential-functional embedding theory (TD-PFET), in which atoms are grouped into subsystems. In TD-PFET, subsystems can be propagated by different suitable time-dependent quantum mechanical methods and their interactions can be treated in a seamless, first-principles manner. TD-PFET is formulated based on the time-dependent quantum mechanics variational principle. The action of the total quantum system is written as a functional of the time-dependent embedding potential, i.e., a potential-functional formulation. By exploiting the Runge-Gross theorem, we prove the uniqueness of the time-dependent embedding potential under the constraint that all subsystems share a common embedding potential. We derive the integral equation that such an embedding potential needs to satisfy. As proof-of-principle, we demonstrate TD-PFET for a Na4 cluster, in which each Na atom is treated as one subsystem and propagated by time-dependent Kohn-Sham density functional theory (TDDFT) using the adiabatic local density approximation (ALDA). Our results agree well with a direct TDDFT calculation on the whole Na4 cluster using ALDA. We envision that TD-PFET will ultimately be useful for studying ultrafast quantum dynamics in condensed matter, where key regions are solved by highly accurate time-dependent quantum mechanics methods, and unimportant regions are solved by faster, less accurate methods.
A General Theory of Unsteady Compressible Potential Aerodynamics
NASA Technical Reports Server (NTRS)
Morino, L.
1974-01-01
The general theory of potential aerodynamic flow around a lifting body having arbitrary shape and motion is presented. By using the Green function method, an integral representation for the potential is obtained for both supersonic and subsonic flow. Under small perturbation assumption, the potential at any point, P, in the field depends only upon the values of the potential and its normal derivative on the surface, sigma, of the body. Hence, if the point P approaches the surface of the body, the representation reduces to an integro-differential equation relating the potential and its normal derivative (which is known from the boundary conditions) on the surface sigma. For the important practical case of small harmonic oscillation around a rest position, the equation reduces to a two-dimensional Fredholm integral equation of second-type. It is shown that this equation reduces properly to the lifting surface theories as well as other classical mathematical formulas. The question of uniqueness is examined and it is shown that, for thin wings, the operator becomes singular as the thickness approaches zero. This fact may yield numerical problems for very thin wings.
Density functional theory based generalized effective fragment potential method
Nguyen, Kiet A. E-mail: ruth.pachter@wpafb.af.mil; Pachter, Ruth E-mail: ruth.pachter@wpafb.af.mil; Day, Paul N.
2014-06-28
We present a generalized Kohn-Sham (KS) density functional theory (DFT) based effective fragment potential (EFP2-DFT) method for the treatment of solvent effects. Similar to the original Hartree-Fock (HF) based potential with fitted parameters for water (EFP1) and the generalized HF based potential (EFP2-HF), EFP2-DFT includes electrostatic, exchange-repulsion, polarization, and dispersion potentials, which are generated for a chosen DFT functional for a given isolated molecule. The method does not have fitted parameters, except for implicit parameters within a chosen functional and the dispersion correction to the potential. The electrostatic potential is modeled with a multipolar expansion at each atomic center and bond midpoint using Stone's distributed multipolar analysis. The exchange-repulsion potential between two fragments is composed of the overlap and kinetic energy integrals and the nondiagonal KS matrices in the localized molecular orbital basis. The polarization potential is derived from the static molecular polarizability. The dispersion potential includes the intermolecular D3 dispersion correction of Grimme et al. [J. Chem. Phys. 132, 154104 (2010)]. The potential generated from the CAMB3LYP functional has mean unsigned errors (MUEs) with respect to results from coupled cluster singles, doubles, and perturbative triples with a complete basis set limit (CCSD(T)/CBS) extrapolation, of 1.7, 2.2, 2.0, and 0.5 kcal/mol, for the S22, water-benzene clusters, water clusters, and n-alkane dimers benchmark sets, respectively. The corresponding EFP2-HF errors for the respective benchmarks are 2.41, 3.1, 1.8, and 2.5 kcal/mol. Thus, the new EFP2-DFT-D3 method with the CAMB3LYP functional provides comparable or improved results at lower computational cost and, therefore, extends the range of applicability of EFP2 to larger system sizes.
Traditional Chinese medicine: potential approaches from modern dynamical complexity theories.
Ma, Yan; Zhou, Kehua; Fan, Jing; Sun, Shuchen
2016-03-01
Despite the widespread use of traditional Chinese medicine (TCM) in clinical settings, proving its effectiveness via scientific trials is still a challenge. TCM views the human body as a complex dynamical system, and focuses on the balance of the human body, both internally and with its external environment. Such fundamental concepts require investigations using system-level quantification approaches, which are beyond conventional reductionism. Only methods that quantify dynamical complexity can bring new insights into the evaluation of TCM. In a previous article, we briefly introduced the potential value of Multiscale Entropy (MSE) analysis in TCM. This article aims to explain the existing challenges in TCM quantification, to introduce the consistency of dynamical complexity theories and TCM theories, and to inspire future system-level research on health and disease.
The Potential and Flux Landscape Theory of Ecology
Zhang, Kun; Wang, Erkang; Wang, Jin
2014-01-01
The species in ecosystems are mutually interacting and self sustainable stable for a certain period. Stability and dynamics are crucial for understanding the structure and the function of ecosystems. We developed a potential and flux landscape theory of ecosystems to address these issues. We show that the driving force of the ecological dynamics can be decomposed to the gradient of the potential landscape and the curl probability flux measuring the degree of the breaking down of the detailed balance (due to in or out flow of the energy to the ecosystems). We found that the underlying intrinsic potential landscape is a global Lyapunov function monotonically going down in time and the topology of the landscape provides a quantitative measure for the global stability of the ecosystems. We also quantified the intrinsic energy, the entropy, the free energy and constructed the non-equilibrium thermodynamics for the ecosystems. We studied several typical and important ecological systems: the predation, competition, mutualism and a realistic lynx-snowshoe hare model. Single attractor, multiple attractors and limit cycle attractors emerge from these studies. We studied the stability and robustness of the ecosystems against the perturbations in parameters and the environmental fluctuations. We also found that the kinetic paths between the multiple attractors do not follow the gradient paths of the underlying landscape and are irreversible because of the non-zero flux. This theory provides a novel way for exploring the global stability, function and the robustness of ecosystems. PMID:24497975
The potential and flux landscape theory of ecology.
Xu, Li; Zhang, Feng; Zhang, Kun; Wang, Erkang; Wang, Jin
2014-01-01
The species in ecosystems are mutually interacting and self sustainable stable for a certain period. Stability and dynamics are crucial for understanding the structure and the function of ecosystems. We developed a potential and flux landscape theory of ecosystems to address these issues. We show that the driving force of the ecological dynamics can be decomposed to the gradient of the potential landscape and the curl probability flux measuring the degree of the breaking down of the detailed balance (due to in or out flow of the energy to the ecosystems). We found that the underlying intrinsic potential landscape is a global Lyapunov function monotonically going down in time and the topology of the landscape provides a quantitative measure for the global stability of the ecosystems. We also quantified the intrinsic energy, the entropy, the free energy and constructed the non-equilibrium thermodynamics for the ecosystems. We studied several typical and important ecological systems: the predation, competition, mutualism and a realistic lynx-snowshoe hare model. Single attractor, multiple attractors and limit cycle attractors emerge from these studies. We studied the stability and robustness of the ecosystems against the perturbations in parameters and the environmental fluctuations. We also found that the kinetic paths between the multiple attractors do not follow the gradient paths of the underlying landscape and are irreversible because of the non-zero flux. This theory provides a novel way for exploring the global stability, function and the robustness of ecosystems.
Effective potential theory for diffusion in binary ionic mixtures.
Shaffer, Nathaniel R; Baalrud, Scott D; Daligault, Jérôme
2017-01-01
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the effective potential theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees with molecular dynamics from weak coupling well into the strong-coupling regime, which is a similar range of coupling strengths as previously observed in comparisons with the one-component plasma. Within this range, typical relative errors of approximately 20% and worst-case relative errors of approximately 40% are observed. We also examine the Darken model, which approximates the interdiffusion coefficients based on the self-diffusion coefficients.
Effective potential theory for diffusion in binary ionic mixtures
NASA Astrophysics Data System (ADS)
Shaffer, Nathaniel R.; Baalrud, Scott D.; Daligault, Jérôme
2017-01-01
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the effective potential theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees with molecular dynamics from weak coupling well into the strong-coupling regime, which is a similar range of coupling strengths as previously observed in comparisons with the one-component plasma. Within this range, typical relative errors of approximately 20% and worst-case relative errors of approximately 40% are observed. We also examine the Darken model, which approximates the interdiffusion coefficients based on the self-diffusion coefficients.
The potential and flux landscape theory of evolution
NASA Astrophysics Data System (ADS)
Zhang, Feng; Xu, Li; Zhang, Kun; Wang, Erkang; Wang, Jin
2012-08-01
We established the potential and flux landscape theory for evolution. We found explicitly the conventional Wright's gradient adaptive landscape based on the mean fitness is inadequate to describe the general evolutionary dynamics. We show the intrinsic potential as being Lyapunov function(monotonically decreasing in time) does exist and can define the adaptive landscape for general evolution dynamics for studying global stability. The driving force determining the dynamics can be decomposed into gradient of potential landscape and curl probability flux. Non-zero flux causes detailed balance breaking and measures how far the evolution from equilibrium state. The gradient of intrinsic potential and curl flux are perpendicular to each other in zero fluctuation limit resembling electric and magnetic forces on electrons. We quantified intrinsic energy, entropy and free energy of evolution and constructed non-equilibrium thermodynamics. The intrinsic non-equilibrium free energy is a Lyapunov function. Both intrinsic potential and free energy can be used to quantify the global stability and robustness of evolution. We investigated an example of three allele evolutionary dynamics with frequency dependent selection (detailed balance broken). We uncovered the underlying single, triple, and limit cycle attractor landscapes. We found quantitative criterions for stability through landscape topography. We also quantified evolution pathways and found paths do not follow potential gradient and are irreversible due to non-zero flux. We generalized the original Fisher's fundamental theorem to the general (i.e., frequency dependent selection) regime of evolution by linking the adaptive rate with not only genetic variance related to the potential but also the flux. We show there is an optimum potential where curl flux resulting from biotic interactions of individuals within a species or between species can sustain an endless evolution even if the physical environment is unchanged. We
Discrete perturbation theory for continuous soft-core potential fluids.
Cervantes, L A; Jaime-Muñoz, G; Benavides, A L; Torres-Arenas, J; Sastre, F
2015-03-21
In this work, we present an equation of state for an interesting soft-core continuous potential [G. Franzese, J. Mol. Liq. 136, 267 (2007)] which has been successfully used to model the behavior of single component fluids that show some water-type anomalies. This equation has been obtained using discrete perturbation theory. It is an analytical expression given in terms of density, temperature, and the set of parameters that characterize the intermolecular interaction. Theoretical results for the vapor-liquid phase diagram and for supercritical pressures are compared with previous and new simulation data and a good agreement is found. This work also clarifies discrepancies between previous Monte Carlo and molecular dynamics simulation results for this potential.
Estimations of expectedness and potential surprise in possibility theory
NASA Technical Reports Server (NTRS)
Prade, Henri; Yager, Ronald R.
1992-01-01
This note investigates how various ideas of 'expectedness' can be captured in the framework of possibility theory. Particularly, we are interested in trying to introduce estimates of the kind of lack of surprise expressed by people when saying 'I would not be surprised that...' before an event takes place, or by saying 'I knew it' after its realization. In possibility theory, a possibility distribution is supposed to model the relative levels of mutually exclusive alternatives in a set, or equivalently, the alternatives are assumed to be rank-ordered according to their level of possibility to take place. Four basic set-functions associated with a possibility distribution, including standard possibility and necessity measures, are discussed from the point of view of what they estimate when applied to potential events. Extensions of these estimates based on the notions of Q-projection or OWA operators are proposed when only significant parts of the possibility distribution are retained in the evaluation. The case of partially-known possibility distributions is also considered. Some potential applications are outlined.
Potential theory, path integrals and the Laplacian of the indicator
NASA Astrophysics Data System (ADS)
Lange, Rutger-Jan
2012-11-01
This paper links the field of potential theory — i.e. the Dirichlet and Neumann problems for the heat and Laplace equation — to that of the Feynman path integral, by postulating the following seemingly ill-defined potential: V(x):=∓ {{σ^2}}/2nabla_x^2{1_{{xin D}}} where the volatility is the reciprocal of the mass (i.e. m = 1/ σ 2) and ħ = 1. The Laplacian of the indicator can be interpreted using the theory of distributions: it is the d-dimensional analogue of the Dirac δ'-function, which can formally be defined as partial_x^2{1_{x>0 }} . We show, first, that the path integral's perturbation series (or Born series) matches the classical single and double boundary layer series of potential theory, thereby connecting two hitherto unrelated fields. Second, we show that the perturbation series is valid for all domains D that allow Green's theorem (i.e. with a finite number of corners, edges and cusps), thereby expanding the classical applicability of boundary layers. Third, we show that the minus (plus) in the potential holds for the Dirichlet (Neumann) boundary condition; showing for the first time a particularly close connection between these two classical problems. Fourth, we demonstrate that the perturbation series of the path integral converges as follows:
NASA Astrophysics Data System (ADS)
Sahni, Viraht; Qian, Zhixin
2007-03-01
In previous work, it has been shown that for spherically symmetric or sphericalized systems, the asymptotic near nucleus structure of the electron-interaction potential is vee(r) = vee(0) + βr + γr^2. In this paper we prove via time-independent Quantal Density Functional Theory[1](Q-DFT): (i) correlations due to the Pauli exclusion principle and Coulomb repulsion do not contribute to the linear structure;(ii) these Pauli and Coulomb correlations contribute quadratically; (iii) the linear structure is solely due to Correlation-Kinetic effects, the coefficient β being determined analytically. By application of adiabatic coupling constant perturbation theory via QDFT we further prove: (iv) the Kohn-Sham (KS-DFT) `exchange' potential vx(r) approaches the nucleus linearly, this structure being due solely to lowest- order Correlation-Kinetic effects: (v) the KS-DFT `correlation' potential vc(r) also approaches the nucleus linearly, being solely due to higher-order Correlation-Kinetic contributions. The above conclusions are equally valid for system of arbitrary symmetry, provided spherical averages of the properties are employed. 1 Quantal Density Functional Theory, V. Sahni (Springer-Verlag 2004)
The role of the chemical potential in the BCS theory
NASA Astrophysics Data System (ADS)
Anghel, Dragoş-Victor; Nemnes, George Alexandru
2016-12-01
We study the effect of the chemical potential on the results of the BCS theory of superconductivity. We assume that the pairing interaction is manifested between electrons of single-particle energies in an interval [ μ - ħωc , μ + ħωc ] , where μ and ωc are parameters of the model- μ need not be equal to the chemical potential of the system, denoted here by μR. The BCS results are recovered if μ =μR. If μ ≠μR the physical properties change significantly: the energy gap Δ is smaller than the BCS gap, a population imbalance appears, and the superconductor-normal metal phase transition is of the first order. The quasiparticle imbalance is an equilibrium property that appears due to the asymmetry with respect to μR of the single-particle energy interval in which the pairing potential is manifested. For μR - μ taking values in some ranges, the equation for Δ may have more than one solution at the same temperature, forming branches of solutions when Δ is plotted vs. μR - μ at fixed T. The solution with the highest energy gap, which corresponds to the BCS solution when μ =μR, ceases to exist if | μ -μR | ≥ 2Δ0 (Δ0 is the BCS gap at zero temperature). Therefore the superconductivity is conditioned by the existence of the pairing interaction and also by the value of μR - μ.
Einstein-Maxwell-dilaton theories with a Liouville potential
Charmousis, Christos; Gouteraux, Blaise; Soda, Jiro
2009-07-15
We find and analyze solutions of Einstein's equations in arbitrary dimensions and in the presence of a scalar field with a Liouville potential coupled to a Maxwell field. We consider spacetimes of cylindrical symmetry or again subspaces of dimension d-2 with constant curvature and analyze in detail the field equations and manifest their symmetries. The field equations of the full system are shown to reduce to a single or couple of ordinary differential equations, which can be used to solve analytically or numerically the theory for the symmetry at hand. Further solutions can also be generated by a solution-generating technique akin to the electromagnetic duality in the absence of a cosmological constant. We then find and analyze explicit solutions including black holes and gravitating solitons for the case of four-dimensional relativity and the higher-dimensional oxidized five-dimensional spacetime. The general solution is obtained for a certain relation between couplings in the case of cylindrical symmetry.
Effective Potential Theory for Diffusion in Binary Ionic Mixtures
NASA Astrophysics Data System (ADS)
Shaffer, Nathaniel R.; Baalrud, Scott D.; Daligault, Jerome
2016-10-01
We present theoretical predictions of diffusion coefficients for classical binary ionic mixtures spanning weak to strong coupling. Strongly coupled, classical ionic mixtures are realized in non-neutral plasmas, and they serve as a useful reference system for ultracold plasmas and warm dense matter. We model many-body correlation effects on transport by treating binary interactions via the potential of mean force and by treating the Coulomb hole around each ion with an effective exclusion radius. This approach is known to agree closely with molecular dynamics results for the transport properties of single-component plasmas - including warm dense matter - up to the onset of liquid-like correlations, and we find a comparable range of agreement for the interdiffusion coefficient of binary ionic mixtures. We also present the self-diffusion coefficients of the two ion species in a mixture, in light of recent measurements in ultracold neutral plasmas. An outlook for applying the theory to electron-ion transport in the strong coupling regime is also considered. The authors gratefully acknowledge support from NSF Grant PHY-1453736.
Mode Decomposition of a Supersonic Jet Using Momentum Potential Theory
NASA Astrophysics Data System (ADS)
Sasidharan Nair, Unnikrishnan; Gaitonde, Datta
2015-11-01
We adopt Doak's momentum potential theory to investigate the acoustic, thermal and hydrodynamic modes in a Mach 1.3 cold jet. A statistically stationary LES of the jet is subjected to Helmholtz decomposition to yield the solenoidal and irrotational components of the momentum density. The irrotational component is further decomposed into acoustic and thermal modes. The data confirms the quantitative radial decay rates of the hydrodynamic and acoustic fields as well as the experimentally observed universal spectrum specific to the downstream and sideline directions. The irrotational field in the core exhibits an axially coherent jittering wave-packet with an internal frequency of St 0.4, yielding the highly directional downstream radiation at St 0.2. The intrusion of rolled up vortices from the expanding shear layer into the core induces a coherent perturbation zone in the irrotational component, which persists and propagates into the nearfield resulting in intermittent noise events. The interaction of the fluctuating solenoidal field with the fluctuating Lamb vector in the core of the jet is found to be the most prominent source, while its interaction with the fluctuating entropy gradient is found to be a sink in this cold jet.
Nonisentropic unsteady three dimensional small disturbance potential theory
NASA Technical Reports Server (NTRS)
Gibbons, M. D.; Williams, M. H.; Whitlow, W., Jr.
1986-01-01
Nonisentropic modifications to the three-dimensional transonic small disturbance (TSD) theory, which allows for more accurate modeling of transonic flow fields, are described. The modified flux equation and entropy corrections are presented; the Engquist-Osher differencing (1980) is added to the solution algorithm in order to eliminate the velocity overshoots upstream of shocks. The modified theory is tested in the XTRAN3S finite difference computer code. Steady flows over a rectangular NACA 0012 wing with an aspect ratio of 12 are calculated and compared to Euler equation solutions; good correlation is observed between the data and the modified TSD theory provides more accurate data, particularly for the lift curve slope. The nonisentropic theory is evaluated on an RAE tailplane model for steady and unsteady flows and the modified theory results agree well with the experimental data.
Forensic anogenital exam interventions: potential contributions of cognitive appraisal theory.
Waibel-Duncan, Mary Katherine; Sandier, Howard M
2002-02-01
This manuscript proposes that Smith and Lazarus's cognitive appraisal theory offers a useful conceptual guide for exploring the mechanisms underlying psychoeducation's apparent efficacy at reducing children's forensic anogenital exam distress. After presenting an overview of Smith and Lazarus's cognitive emotional relational theory of emotions, the authors suggest how this model of cognition-emotion associations might inform the refinement and evaluation of current preparatory interventions as well as the design of future patient/family education programs. Empirical evidence from the broader pediatric literature and direct observations of children's anogenital exam experiences suggest how cognitive appraisal theory translates into clinical research and practice. Avenues for future research are proposed.
Infinitesimal generators and quasi-units in potential theory
Arsove, Maynard; Leutwiler, Heinz
1975-01-01
The underlying structure is taken as a strongly superharmonic cone [unk], defined as a partially ordered abelian semigroup with identity 0 which admits a multiplication by nonnegative scalars and satisfies two fundamental axioms of a potentialtheoretic character. In terms of a fixed nonzero element e there is introduced on [unk] a one-parameter family of nonlinear operators Sλ (λ ≥ 0) closely connected with the abstract theory of quasibounded and singular elements. The semigroup {Sλ} admits an infinitesimal generator A, and the elements invariant under A, called quasi-units, generalize the Yosida quasi-units in the theory of Riesz spaces. Quasi-units in [unk] are studied, both from a potentialtheoretic and a function-alanalytic viewpoint, culminating in a spectral representation theorem for quasi-bounded elements which extends the classical Freudenthal spectral theorem of Riesz space theory. PMID:16592260
Kinetic theory for dilute cohesive granular gases with a square well potential.
Takada, Satoshi; Saitoh, Kuniyasu; Hayakawa, Hisao
2016-07-01
We develop the kinetic theory of dilute cohesive granular gases in which the attractive part is described by a square well potential. We derive the hydrodynamic equations from the kinetic theory with the microscopic expressions for the dissipation rate and the transport coefficients. We check the validity of our theory by performing the direct simulation Monte Carlo.
Potential Applications of Social Norms Theory to Academic Advising
ERIC Educational Resources Information Center
Demetriou, Cynthia
2005-01-01
Since the mid-1990s, social norms theory has become prevalent in student development literature and research. Subsequently, social norms interventions to change student behavior have spread across campuses nationwide through marketing campaigns. Theorists and practitioners have applied the social norms approach to primarily health-related student…
Theory of spacecraft potential jump in geosynchronous plasma
NASA Astrophysics Data System (ADS)
Huang, Jianguo; Liu, Guoqing; Jiang, Lixiang
2015-12-01
For disturbed geosynchronous plasma, the onset of spacecraft charging and its evolution become more complex than quiet environment. A sudden jump of spacecraft potential can occur in specific environment conditions which can be detrimental to onboard electronics. In this paper, the potential jump for geosynchronous spacecraft charging is theoretically modeled and comprehensively characterized. Two types of potential jump in opposite directions are elucidated, and the threshold conditions for both types of jump are determined. At both thresholds, the spacecraft potentials are semisteady, but in opposite directions, with the possibility of a jump to a stable potential. The polarity of movement across the thresholds from different plasma will cause a spacecraft to experience irreversible charging histories which result in significant hysteresis. Generally, the jump to negative potential occurs with greater magnitude as compared to a potential jump in positive direction. Ion distribution has negligible influence to the threshold condition for jump to negative potential. However, ion distribution significantly affects the threshold for jump to positive potential and subsequently modifies the parametric domains of spacecraft charging.
Catastrophe Theory: State of the Art and Potential Applications
1983-08-31
program that forms the basis of modern catastrophe theory. I refer, of course, to Apollonius of Perga (262- 200 B.C.), who wrote his famous treatise On...the staff was Apollonius of Perga . Apollonius (1952) established his mathematical fame (during the Middle Ages he was referred to by the title "The...Conies at the Museum at Alexandria ( Apollonius , 1952). In the current generation there has appeared another great geometer, Rene Thom (1972), who
Fast Model Generalized Pseudopotential Theory Interatomic Potential Routine
2015-03-18
MGPT is an unclassified source code for the fast evaluation and application of quantum-based MGPT interatomic potentials for mrtals. The present version of MGPT has been developed entirely at LLNL, but is specifically designed for implementation in the open-source molecular0dynamics code LAMMPS maintained by Sandia National Laboratories. Using MGPT in LAMMPS, with separate input potential data, one can perform large-scale atomistic simulations of the structural, thermodynamic, defeat and mechanical properties of transition metals with quantum-mechanical realism.
Probability theory versus simulation of petroleum potential in play analysis
Crovelli, R.A.
1987-01-01
An analytic probabilistic methodology for resource appraisal of undiscovered oil and gas resources in play analysis is presented. This play-analysis methodology is a geostochastic system for petroleum resource appraisal in explored as well as frontier areas. An objective was to replace an existing Monte Carlo simulation method in order to increase the efficiency of the appraisal process. Underlying the two methods is a single geologic model which considers both the uncertainty of the presence of the assessed hydrocarbon and its amount if present. The results of the model are resource estimates of crude oil, nonassociated gas, dissolved gas, and gas for a geologic play in terms of probability distributions. The analytic method is based upon conditional probability theory and a closed form solution of all means and standard deviations, along with the probabilities of occurrence. ?? 1987 J.C. Baltzer A.G., Scientific Publishing Company.
2D Potential theory using complex functions and conformal mapping
NASA Astrophysics Data System (ADS)
Le Maire, Pauline; Munschy, Marc
2016-04-01
For infinitely horizontally extended bodies, functions that describe potential and field equations (gravity and magnetics) outside bodies are 2D and harmonic. The consequence of this property is that potential and field equations can be written as complex analytic functions. We define these complex functions whose real part is the commonly used real function and imaginary part is its Hilbert transform. Using data or synthetic cases the transformation is easily performed in the Fourier domain by setting to zero all values for negative frequencies. Written as complex functions of the complex variable, equations of potential and field in gravity and magnetics for different kinds of geometries are simple and correspond to powers of the inverse of the distance. For example, it is easily shown that for a tilted dyke, the dip and the apparent inclination have the same effect on the function and consequently that it is not possible, with data, to compute one of both values without knowing the other. Conformal mapping is an original way to display potential field functions. Considering that the complex variable corresponds to the real axis, complex potential field functions resume to a limaçon, a curve formed by the path of the point fixed to a circle when that circle rolls around the outside of another circle. For example, the point corresponding to the maximum distance to the origin of the complex magnetic field due to a cylinder, corresponds to the maximum of the analytic signal as defined by Nabighan in 1972 and its phase corresponds to the apparent inclination. Several applications are shown in different geological contexts using aeromagnetic data.
Absorption and Fluorescence Lineshape Theory for Polynomial Potentials.
Anda, André; De Vico, Luca; Hansen, Thorsten; Abramavičius, Darius
2016-12-13
The modeling of vibrations in optical spectra relies heavily on the simplifications brought about by using harmonic oscillators. However, realistic molecular systems can deviate substantially from this description. We develop two methods which show that the extension to arbitrarily shaped potential energy surfaces is not only straightforward, but also efficient. These methods are applied to an electronic two-level system with potential energy surfaces of polynomial form and used to study anharmonic features such as the zero-phonon line shape and mirror-symmetry breaking between absorption and fluorescence spectra. The first method, which constructs vibrational wave functions as linear combinations of the harmonic oscillator wave functions, is shown to be extremely robust and can handle large anharmonicities. The second method uses the cumulant expansion, which is readily solved, even at high orders, thanks to an ideally suited matrix theorem.
Hydrodynamic potential-modulated reflectance spectroscopy: theory and experiment.
Wang, R L; Peter, L M; Qiu, F L; Fisher, A C
2001-05-15
This article describes the development and application of a new electrochemical methodology based on potential-modulated UV-vis reflectance spectroscopy (PMRS). The device configuration is based upon a thin-layer flow-through channel cell incorporating a platinum working electrode. Reagent solutions are pumped through the cell under well-defined hydrodynamic conditions and electrolyzed at the platinum working electrode. Measurements are presented for linear sweep and fixed dc potentials with a superimposed small amplitude sinusoidal potential perturbation. A UV-vis source is employed to irradiate the electrode region, and the resulting reflected signal is analyzed using a phase sensitive detector. Experimental studies using tris(4-bromophenyl) amine (TBPA) in acetonitrile are presented which quantify the relationship between the absorption spectrum and reflected light intensity as a function of the transport rate, electrolysis reactions, and the modulation frequency of the incident irradiation. The experimental results are analyzed using numerical simulations based on a finite difference strategy. These permit the quantitative prediction of the concentration distribution of reagents within the cell. A fast Fourier transform (FFT) routine was used to analyze the frequency response of the numerically predicted reflectance signal. Excellent agreement was observed between the numerical predictions and experimental observations.
NASA Technical Reports Server (NTRS)
Stepniewski, W. Z.
1979-01-01
The concept of rotary-wing aircraft in general is defined. The energy effectiveness of helicopters is compared with that of other static thrust generators in hover, as well as with various air and ground vehicles in forward translation. The most important aspects of rotor-blade dynamics and rotor control are reviewed. The simple physicomathematical model of the rotor offered by the momentum theory is introduced and its usefulness and limitations are assessed. The combined blade-element and momentum theory approach, which provides greater accuracy in performance predictions, is described as well as the vortex theory which models a rotor blade by means of a vortex filament or vorticity surface. The application of the velocity and acceleration potential theory to the determination of flow fields around three dimensional, non-rotating bodies as well as to rotor aerodynamic problems is described. Airfoil sections suitable for rotors are also considered.
Hard sphere perturbation theory for fluids with soft-repulsive-core potentials
NASA Astrophysics Data System (ADS)
Ben-Amotz, Dor; Stell, George
2004-03-01
The thermodynamic properties of fluids with very soft repulsive-core potentials, resembling those of some liquid metals, are predicted with unprecedented accuracy using a new first-order thermodynamic perturbation theory. This theory is an extension of Mansoori-Canfield/Rasaiah-Stell (MCRS) perturbation theory, obtained by including a configuration integral correction recently identified by Mon, who evaluated it by computer simulation. In this work we derive an analytic expression for Mon's correction in terms of the radial distribution function of the soft-core fluid, g0(r), approximated using Lado's self-consistent extension of Weeks-Chandler-Andersen (WCA) theory. Comparisons with WCA and MCRS predictions show that our new extended-MCRS theory outperforms other first-order theories when applied to fluids with very soft inverse-power potentials (n⩽6), and predicts free energies that are within 0.3kT of simulation results up to the fluid freezing point.
Theory of two-dimensional potential flow about arbitrary wing sections
NASA Technical Reports Server (NTRS)
Gebelein, H
1939-01-01
Three general theories treating the potential flow about an arbitrary wing section are discussed in this report. The first theory treats the method of conformal transformation as laid down by Theodorsen and Garrick; the second is a generalization of Birnbaum's theory for moderately thick airfoils; the third is a general investigation of the complex velocity function with particular reference to the relations first discussed by F. Weinig.
Vos, W K; Bergveld, P; Marani, E
2003-10-01
Human living skin generates an increase in the skin potential when compressed. This was measured on eight subjects with a matrix of nine Ag/AgCl electrodes. The potential increased with the pressure until it reached a maximum. When the pressure was increased stepwise, the response showed an overshoot at each step. Human cadaver skin did not show these potential increments. Neither did pads of collagen, paper tissue soaked in a KCl solution, nor layers of cultured keratinocytes. Three theories are described that may explain the origin of the measured skin potentials. The first is based on the piezoelectric characteristics of proteins in the skin. The second theory assumes that the skin is a charged membrane which generates a streaming potential when deformed. A third theory is proposed in which deformation of absorbed charged protein layers on structures in the skin change the alignment of Donnan potentials in the surrounding tissue.
On the theory of interaction potentials in ionic crystals
NASA Astrophysics Data System (ADS)
Acevedo, Roberto; Soto-Bubert, Andrés
2008-11-01
The aim of this research work is to report a more comprehensive and detailed study of both, the intermolecular and intramolecular potencial functions with reference to the various families of the elpasolite type crystals. The cohesive energy has been thought as a sum of three terms; the long range (Coulombic), the Born and the van der Waals contributions to the total energy. The Born-Mayer-Buckingham potential1 has been employed in all of these current studies and a number of convergence tests are analyzed from a formal viewpoint. Our work has been focused to the following systems: Cs2NaLnF6, Cs2NaLnCl6, Cs2NaLnBr6, Rb2NaLnF6 and Cs2KLnF6 in the Fm3m space group. A substantial amount of theoretical models have been analyzed and several computing simulations have been undertaken to estimate the reticular energies and the corresponding heat of formation for these crystals. To achieve this goal, a Born-Haber thermodynamic cycle has been introduced in our model. It is shown that the calculated energy values are reasonable and follow the expected trend along the lanthanide series in the periodic chart. We also discuss the advantages and disadvantages of the current and proposed generalized model. The most likely sources for improvement are discussed in detail. New convergence tests as well as some master equations have been introduced to study the various diagonal contributions to the total energy.
NASA Astrophysics Data System (ADS)
Drinkard, Lynne Bradford
1995-01-01
Early systems theory was a precursor of complexity theory, a global theory that suggests that the universe is an open system interacting on many dimensions. Chaos theory, a subset of complexity theory, states that in seeming chaos there is an underlying order. Between chaos and order lies emergence, from which healthy growth and change occur. Twenty years ago, chaos theory did not have a name and dissociative disorders were largely written off as rare or more imaginative than real. After physicists and mathematicians explained chaos and complexity in language understood by those outside their fields, scientists and practitioners from disparate disciplines were struck by the potential for applying the theories to their respective fields. Complexity and chaos theory combine reductionistic and holistic approaches to explain phenomena. Many mental health practitioners have suggested that a systems framework based in complexity theory may lead to greater understanding of human nature and ultimately toward more effective treatment of different disorders. This paper proposes that complexity and chaos theories may offer insight into the efficacy of various treatments for dissociative disorders.
A note on Kahler potential of charged matter in F-theory
NASA Astrophysics Data System (ADS)
Kawano, Teruhiko; Tsuchiya, Yoichi; Watari, Taizan
2012-03-01
We study the Kahler potential of charged matter fields, whose profiles have a peak on their matter curve - on an "intersection" of 7-branes, in an F-theory compactification. It is shown that the Kahler potential is exactly given by the integral over the matter curve, but not by the integral over the whole GUT surface of 7-branes.
NASA Technical Reports Server (NTRS)
Paine, D. A.; Kaplan, M. L.
1976-01-01
Potential vorticity theory is developed in a description of an equivalent potential temperature topography, and a new theory suited to the description of scale interaction is elaborated. Macroscale triggering of ageostrophic flow fields at the mesoscale, in turn leading to release of convective instability along narrow zones at the microscale, is examined. Correlation of appreciable decrease in potential vorticity with such phenomena as cumulonimbi, tornados, and duststorms is examined. The relevance of a multiscale energy-momentum cascade in numerical prediction of severe mesoscale and microscale phenomena from radiosonde data is reviewed. Hypotheses for mesoscale dynamics are constructed.
Streaming potential in porous media: 1. Theory of the zeta potential
NASA Astrophysics Data System (ADS)
Revil, A.; Pezard, P. A.; Glover, P. W. J.
1999-09-01
Electrokinetic phenomena are responsible for several electrical properties of fluid-saturated porous materials. Geophysical applications of these phenomena could include the use of streaming potentials for mapping subsurface fluid flow, the study of hydrothermal activity of geothermal areas, and in the context of earthquake prediction and volcanic activity forecasting, for example. The key parameter of electrokinetic phenomena is the ξ potential, which represents roughly the electrical potential at the mineral/water interface. We consider silica-dominated porous materials filled with a binary symmetric 1:1 electrolyte such as NaCl. When in contact with this electrolyte, the silica/water interface gets an excess of charge through chemical reactions. Starting with these chemical reactions, we derive analytical equations for the ξ potential and the specific surface conductance. These equations can be used to predict the variations of these parameters with the pore fluid salinity, temperature, and pH (within a /pH range of 6-8). The input parameters to these equations fall into two categories: (1) mineral/fluid interaction geochemistry (including mineral surface site density and surface equilibrium constants of mineral/fluid reactions), and (2) pore fluid /pH, salinity, and temperature. The ξ potential is shown to increase with increasing temperature and pH and to decrease with increasing salinity. The proposed model is in agreement with available experimental data. The application of this model to electric potentials generated in porous media by fluid flow is explored in the companion paper.
NASA Astrophysics Data System (ADS)
Bruno, Ezio; Mammano, Francesco; Fiorino, Antonino; Morabito, Emanuela V.
2008-04-01
The class of the generalized coherent-potential approximations (GCPAs) to the density functional theory (DFT) is introduced within the multiple scattering theory formalism with the aim of dealing with ordered or disordered metallic alloys. All GCPA theories are based on a common ansatz for the kinetic part of the Hohenberg-Kohn functional and each theory of the class is specified by an external model concerning the potential reconstruction. Most existing DFT implementations of CPA-based theories belong to the GCPA class. The analysis of the formal properties of the density functional defined by GCPA theories shows that it consists of marginally coupled local contributions. Furthermore, it is shown that the GCPA functional does not depend on the details of the charge density and that it can be exactly rewritten as a function of the appropriate charge multipole moments to be associated with each lattice site. A general procedure based on the integration of the qV laws is described that allows for the explicit construction of the same function. The coarse-grained nature of the GCPA density functional implies a great deal of computational advantages and is connected with the O(N) scalability of GCPA algorithms. Moreover, it is shown that a convenient truncated series expansion of the GCPA functional leads to the charge-excess functional (CEF) theory [E. Bruno , Phys. Rev. Lett. 91, 166401 (2003)], which here is offered in a generalized version that includes multipolar interactions. CEF and the GCPA numerical results are compared with status of art linearized augmented plane wave (LAPW) full-potential density functional calculations for 62 bcc- and fcc-based ordered CuZn alloys, in all the range of concentrations. Two facts clearly emerge from these extensive tests. In the first place, the discrepancies between GCPA and CEF results are always within the numerical accuracy of the calculations, both for the site charges and the total energies. In the second place, the
Advanced Small Perturbation Potential Flow Theory for Unsteady Aerodynamic and Aeroelastic Analyses
NASA Technical Reports Server (NTRS)
Batina, John T.
2005-01-01
An advanced small perturbation (ASP) potential flow theory has been developed to improve upon the classical transonic small perturbation (TSP) theories that have been used in various computer codes. These computer codes are typically used for unsteady aerodynamic and aeroelastic analyses in the nonlinear transonic flight regime. The codes exploit the simplicity of stationary Cartesian meshes with the movement or deformation of the configuration under consideration incorporated into the solution algorithm through a planar surface boundary condition. The new ASP theory was developed methodically by first determining the essential elements required to produce full-potential-like solutions with a small perturbation approach on the requisite Cartesian grid. This level of accuracy required a higher-order streamwise mass flux and a mass conserving surface boundary condition. The ASP theory was further developed by determining the essential elements required to produce results that agreed well with Euler solutions. This level of accuracy required mass conserving entropy and vorticity effects, and second-order terms in the trailing wake boundary condition. Finally, an integral boundary layer procedure, applicable to both attached and shock-induced separated flows, was incorporated for viscous effects. The resulting ASP potential flow theory, including entropy, vorticity, and viscous effects, is shown to be mathematically more appropriate and computationally more accurate than the classical TSP theories. The formulaic details of the ASP theory are described fully and the improvements are demonstrated through careful comparisons with accepted alternative results and experimental data. The new theory has been used as the basis for a new computer code called ASP3D (Advanced Small Perturbation - 3D), which also is briefly described with representative results.
Density dependence of microscopic nucleon optical potential in first order Brueckner theory
NASA Astrophysics Data System (ADS)
Saliem, S. M.; Haider, W.
2002-06-01
In the present work we apply the lowest order Brueckner theory of infinite nuclear matter to obtain nucleon-nucleus optical potential for p-40Ca elastic scattering at 200 MeV using Urbana V14 soft core internucleon potential. We have investigated the effect of target density on the calculated nucleon-nucleus optical potential. We find that the calculated optical potentials depend quite sensitively on the density distribution of the target nucleus. The important feature is that the real part of calculated central optical potential for all densities shows a wine-bottle-bottom type behaviour at this energy. We also discuss the effect of our new radial dependent effective mass correction. Finally, we compare the prediction of our calculated nucleon optical potential using V14 with the prediction using older hard core Hamada-Johnston internucleon potential for p-40Ca elastic scattering at 200 MeV.
Computer Series 41: Potential-Energy Surfaces and Transition-State Theory.
ERIC Educational Resources Information Center
Moss, S. J.; Coady, C. J.
1983-01-01
Describes computer programs involving the London-Eyring-Polany-Sato method (LEPS). The programs provide a valuable means of introducing students to potential energy surfaces and to the foundations of transition state theory. Program listings (with copies of student scripts) or programs on DOS 3.3 disc are available from authors. (JN)
Verma, Prakash; Bartlett, Rodney J.
2014-05-14
This paper's objective is to create a “consistent” mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (V{sub XC}). None of the prominently used DFT approaches show these properties: the optimized effective potential V{sub XC} based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a “consistent” KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.
Kobryn, Alexander E; Nikolić, Dragan; Lyubimova, Olga; Gusarov, Sergey; Kovalenko, Andriy
2014-10-16
We present a method of DPD simulation based on a coarse-grained effective pair potential obtained from the DRISM-KH molecular theory of solvation. The theory is first used to calculate the radial distribution functions of all-atom solute monomers in all-atom solvent and then to invert them into an effective pair potential between coarse-grained beads such that their fluid without solvent accounts for molecular specificities and solvation effects in the all-atom system. Bonded interactions are sampled in relatively short MD of the all-atom system and modeled with best multi-Gaussian fit. Replacing the heuristically defined conservative force potential in DPD, the coarse-grained effective pair potential is free from the artificial restrictions on potential range and shape and on equal volume of solute and solvent blobs inherent in standard DPD. The procedure is flexible in specifying coarse-grained mapping and enormously increases computational efficiency by eliminating solvent. The method is validated on polystyrene chains of various length in toluene at finite concentrations for room and polystyrene glass transition temperature. It yields the chain elastic properties and diffusion coefficient in good agreement with experiment and all-atom MD simulations. DPD with coarse-grained effective pair potential is capable of predicting both structural and dynamic properties of polymer solutions and soft matter with high accuracy and computational efficiency.
Cheng, Jin; Yu, Kuang; Libisch, Florian; Dieterich, Johannes M; Carter, Emily A
2017-03-14
Quantum mechanical embedding theories partition a complex system into multiple spatial regions that can use different electronic structure methods within each, to optimize trade-offs between accuracy and cost. The present work incorporates accurate but expensive correlated wave function (CW) methods for a subsystem containing the phenomenon or feature of greatest interest, while self-consistently capturing quantum effects of the surroundings using fast but less accurate density functional theory (DFT) approximations. We recently proposed two embedding methods [for a review, see: Acc. Chem. Res. 2014 , 47 , 2768 ]: density functional embedding theory (DFET) and potential functional embedding theory (PFET). DFET provides a fast but non-self-consistent density-based embedding scheme, whereas PFET offers a more rigorous theoretical framework to perform fully self-consistent, variational CW/DFT calculations [as defined in part 1, CW/DFT means subsystem 1(2) is treated with CW(DFT) methods]. When originally presented, PFET was only tested at the DFT/DFT level of theory as a proof of principle within a planewave (PW) basis. Part 1 of this two-part series demonstrated that PFET can be made to work well with mixed Gaussian type orbital (GTO)/PW bases, as long as optimized GTO bases and consistent electron-ion potentials are employed throughout. Here in part 2 we conduct the first PFET calculations at the CW/DFT level and compare them to DFET and full CW benchmarks. We test the performance of PFET at the CW/DFT level for a variety of types of interactions (hydrogen bonding, metallic, and ionic). By introducing an intermediate CW/DFT embedding scheme denoted DFET/PFET, we show how PFET remedies different types of errors in DFET, serving as a more robust type of embedding theory.
Tamagawa, Hirohisa; Funatani, Makoto; Ikeda, Kota
2016-01-26
The potential between two electrolytic solutions separated by a membrane impermeable to ions was measured and the generation mechanism of potential measured was investigated. From the physiological point of view, a nonzero membrane potential or action potential cannot be observed across the impermeable membrane. However, a nonzero membrane potential including action potential-like potential was clearly observed. Those observations gave rise to a doubt concerning the validity of currently accepted generation mechanism of membrane potential and action potential of cell. As an alternative theory, we found that the long-forgotten Ling's adsorption theory was the most plausible theory. Ling's adsorption theory suggests that the membrane potential and action potential of a living cell is due to the adsorption of mobile ions onto the adsorption site of cell, and this theory is applicable even to nonliving (or non-biological) system as well as living system. Through this paper, the authors emphasize that it is necessary to reconsider the validity of current membrane theory and also would like to urge the readers to pay keen attention to the Ling's adsorption theory which has for long years been forgotten in the history of physiology.
The ionization potential of aqueous hydroxide computed using many-body perturbation theory
Opalka, Daniel Sprik, Michiel; Pham, Tuan Anh; Galli, Giulia
2014-07-21
The ionization potentials of electrolyte solutions provide important information about the electronic structure of liquids and solute-solvent interactions. We analyzed the positions of solute and solvent bands of aqueous hydroxide and the influence of the solvent environment on the ionization potential of hydroxide ions. We used the concept of a computational hydrogen electrode to define absolute band positions with respect to vacuum. We found that many-body perturbation theory in the G{sub 0} W{sub 0} approximation substantially improves the relative and absolute positions of the band edges of solute and solvent with respect to those obtained within Density Functional Theory, using semi-local functionals, yielding results in satisfactory agreement with recent experiments.
Intrinsic carrier mobility of Dirac cones: the limitations of deformation potential theory.
Li, Zhenzhu; Wang, Jinying; Liu, Zhirong
2014-10-14
An analytic formula for the intrinsic carrier mobility of Dirac cones under acoustic phonon scattering conditions was obtained for 2D systems such as graphene and graphyne. The influences of both the transverse acoustic (TA) and longitudinal acoustic phonon modes and that of the anisotropy were considered. Some extraordinary characteristics unlike those predicted by the deformation potential theory were revealed: the mobility at the neutrality point is proportional to 1/T(3), where T is the temperature; also, carrier scattering by the TA phonons dominates the mobility of graphene, which explains the overestimation of the measured deformation potential of graphene in previous experiments. The theory was combined with first-principles calculations to determine the mobility of graphene and five graphynes with Dirac cones. It was predicted that most graphynes will have much higher mobility than graphene because of the suppression of the scattering by the TA phonons.
Subleading Spin-Orbit Correction to the Newtonian Potential in Effective Field Theory Formalism
NASA Astrophysics Data System (ADS)
Perrodin, Delphine L.
We study the gravitational dynamics in the early inspiral phase of coalescing compact binaries using Non-Relativistic General Relativity (NRGR) - an effective field theory formalism based on the post-Newtonian expansion, but which provides a consistent lagrangian framework and a systematic way in which to study binary dynamics and gravitational wave emission. We calculate in this framework the spin-orbit correction to the newtonian potential at 2.5 PN.
Overlap Dirac operator at nonzero chemical potential and random matrix theory.
Bloch, Jacques; Wettig, Tilo
2006-07-07
We show how to introduce a quark chemical potential in the overlap Dirac operator. The resulting operator satisfies a Ginsparg-Wilson relation and has exact zero modes. It is no longer gamma5 Hermitian, but its nonreal eigenvalues still occur in pairs. We compute the spectral density of the operator on the lattice and show that, for small eigenvalues, the data agree with analytical predictions of non-Hermitian chiral random matrix theory for both trivial and nontrivial topology. We also explain an observed change in the number of zero modes as a function of chemical potential.
A Fast Spectral Galerkin Method for Hypersingular Boundary Integral Equations in Potential Theory
Nintcheu Fata, Sylvain; Gray, Leonard J
2009-01-01
This research is focused on the development of a fast spectral method to accelerate the solution of three-dimensional hypersingular boundary integral equations of potential theory. Based on a Galerkin approximation, the Fast Fourier Transform and local interpolation operators, the proposed method is a generalization of the Precorrected-FFT technique to deal with double-layer potential kernels, hypersingular kernels and higher-order basis functions. Numerical examples utilizing piecewise linear shape functions are included to illustrate the performance of the method.
Gaussian effective potential for the standard model SU(2)xU(1) electroweak theory
Siringo, Fabio; Marotta, Luca
2008-07-01
The Gaussian effective potential is derived for the non-Abelian SU(2)xU(1) gauge theory of electroweak interactions. At variance with naive derivations, the Gaussian effective potential is proven to be a genuine variational tool in any gauge. The role of ghosts is discussed and the unitarity gauge is shown to be the only choice which allows calculability without insertion of further approximations. The full non-Abelian calculation confirms the existence of a light Higgs boson in the nonperturbative strong coupling regime of the Higgs sector.
Miehe, C.; Hildebrand, F. E.; Böger, L.
2014-01-01
This work shows that the Cahn–Hilliard theory of diffusive phase separation is related to an intrinsic mixed variational principle that determines the rate of concentration and the chemical potential. The principle characterizes a canonically compact model structure, where the two balances involved for the species content and microforce appear as the Euler equations of a variational statement. The existence of the variational principle underlines an inherent symmetry in the two-field representation of the Cahn–Hilliard theory. This can be exploited in the numerical implementation by the construction of time- and space-discrete incremental potentials, which fully determine the update problems of typical time-stepping procedures. The mixed variational principles provide the most fundamental approach to the finite-element solution of the Cahn–Hilliard equation based on low-order basis functions, leading to monolithic symmetric algebraic systems of iterative update procedures based on a linearization of the nonlinear problem. They induce in a natural format the choice of symmetric solvers for Newton-type iterative updates, providing a speed-up and reduction of data storage when compared with non-symmetric implementations. In this sense, the potentials developed are believed to be fundamental ingredients to a deeper understanding of the Cahn–Hilliard theory. PMID:24711722
NASA Astrophysics Data System (ADS)
Hu, Jinniu; Toki, Hiroshi; Shen, Hong
2016-10-01
We study the properties of nuclear matter with lattice nucleon-nucleon (NN) potential in the relativistic Brueckner-Hartree-Fock (RBHF) theory. To use this potential in such a microscopic many-body theory, we firstly have to construct a one-boson-exchange potential (OBEP) based on the latest lattice NN potential. Three mesons, pion, σ meson, and ω meson, are considered. Their coupling constants and cut-off momenta are determined by fitting the on-shell behaviors and phase shifts of the lattice force, respectively. Therefore, we obtain two parameter sets of the OBEP potential (named as LOBEP1 and LOBEP2) with these two fitting ways. We calculate the properties of symmetric and pure neutron matter with LOBEP1 and LOBEP2. In non-relativistic Brueckner-Hartree-Fock case, the binding energies of symmetric nuclear matter are around ‑3 and ‑5 MeV at saturation density, while it becomes ‑8 and ‑12 MeV in relativistic framework with 1S0, 3S1, and 3D1 channels using our two parameter sets. For the pure neutron matter, the equations of state in non-relativistic and relativistic cases are very similar due to only consideration 1S0 channel with isospin T = 1 case.
Hu, Jinniu; Toki, Hiroshi; Shen, Hong
2016-01-01
We study the properties of nuclear matter with lattice nucleon-nucleon (NN) potential in the relativistic Brueckner-Hartree-Fock (RBHF) theory. To use this potential in such a microscopic many-body theory, we firstly have to construct a one-boson-exchange potential (OBEP) based on the latest lattice NN potential. Three mesons, pion, σ meson, and ω meson, are considered. Their coupling constants and cut-off momenta are determined by fitting the on-shell behaviors and phase shifts of the lattice force, respectively. Therefore, we obtain two parameter sets of the OBEP potential (named as LOBEP1 and LOBEP2) with these two fitting ways. We calculate the properties of symmetric and pure neutron matter with LOBEP1 and LOBEP2. In non-relativistic Brueckner-Hartree-Fock case, the binding energies of symmetric nuclear matter are around −3 and −5 MeV at saturation density, while it becomes −8 and −12 MeV in relativistic framework with 1S0, 3S1, and 3D1 channels using our two parameter sets. For the pure neutron matter, the equations of state in non-relativistic and relativistic cases are very similar due to only consideration 1S0 channel with isospin T = 1 case. PMID:27752124
Numerical Density-to-Potential Inversions in Time-dependent Density Functional Theory
NASA Astrophysics Data System (ADS)
Jensen, Daniel; Inchaustegui, Jean Pierre; Wasserman, Adam
2014-03-01
Time-dependent Density Functional Theory (TDDFT) is a formally exact method for solving the quantum many-body problem. In Kohn-Sham TDDFT, a fictitious noninteracting system is defined that exactly reproduces the time-dependent density of the interacting system. The potential that determines this noninteracting system (the time-dependent Kohn-Sham potential) has been proven to exist under certain restrictions, but finding the exact Kohn-Sham potential for a given density remains challenging. We show that this ill-posed inverse problem requires some form of regularization to produce realistic Kohn-Sham potentials. We explore various forms of regularization and illustrate how they work on simple one-dimensional model systems. We also show how our method can be applied to problems with both particle-in-a-box and periodic boundary conditions subject to oscillating electric fields.
Dynamic kinetic energy potential for orbital-free density functional theory.
Neuhauser, Daniel; Pistinner, Shlomo; Coomar, Arunima; Zhang, Xu; Lu, Gang
2011-04-14
A dynamic kinetic energy potential (DKEP) is developed for time-dependent orbital-free (TDOF) density function theory applications. This potential is constructed to affect only the dynamical (ω ≠ 0) response of an orbital-free electronic system. It aims at making the orbital-free simulation respond in the same way as that of a noninteracting homogenous electron gas (HEG), as required by a correct kinetic energy, therefore enabling extension of the success of orbital-free density functional theory in the static case (e.g., for embedding and description of processes in bulk materials) to dynamic processes. The potential is constructed by expansions of terms, each of which necessitates only simple time evolution (concurrent with the TDOF evolution) and a spatial convolution at each time-step. With 14 such terms a good fit is obtained to the response of the HEG at a large range of frequencies, wavevectors, and densities. The method is demonstrated for simple jellium spheres, approximating Na(9)(+) and Na(65)(+) clusters. It is applicable both to small and large (even ultralarge) excitations and the results converge (i.e., do not blow up) as a function of time. An extension to iterative frequency-resolved extraction is briefly outlined, as well as possibly numerically simpler expansions. The approach could also be extended to fit, instead of the HEG susceptibility, either an experimental susceptibility or a theoretically derived one for a non-HEG system. The DKEP potential should be a powerful tool for embedding a dynamical system described by a more accurate method (such as time-dependent density functional theory, TDDFT) in a large background described by TDOF with a DKEP potential. The type of expansions used and envisioned should be useful for other approaches, such as memory functionals in TDDFT. Finally, an appendix details the formal connection between TDOF and TDDFT.
NASA Astrophysics Data System (ADS)
Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia
2014-09-01
Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G0W0. Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.
Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia
2014-09-10
Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G(0)W(0). Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.
NASA Astrophysics Data System (ADS)
Zhou, Chenyi; Guo, Hong
2017-01-01
We report a diagrammatic method to solve the general problem of calculating configurationally averaged Green's function correlators that appear in quantum transport theory for nanostructures containing disorder. The theory treats both equilibrium and nonequilibrium quantum statistics on an equal footing. Since random impurity scattering is a problem that cannot be solved exactly in a perturbative approach, we combine our diagrammatic method with the coherent potential approximation (CPA) so that a reliable closed-form solution can be obtained. Our theory not only ensures the internal consistency of the diagrams derived at different levels of the correlators but also satisfies a set of Ward-like identities that corroborate the conserving consistency of transport calculations within the formalism. The theory is applied to calculate the quantum transport properties such as average ac conductance and transmission moments of a disordered tight-binding model, and results are numerically verified to high precision by comparing to the exact solutions obtained from enumerating all possible disorder configurations. Our formalism can be employed to predict transport properties of a wide variety of physical systems where disorder scattering is important.
Thermodynamic potentials from shifted boundary conditions: the scalar-field theory case
NASA Astrophysics Data System (ADS)
Giusti, Leonardo; Meyer, Harvey B.
2011-11-01
In a thermal field theory, the cumulants of the momentum distribution can be extracted from the dependence of the Euclidean path integral on a shift in the fields built into the temporal boundary condition. When combined with the Ward identities associated with the invariance of the theory under the Poincaré group, thermodynamic potentials such as the entropy or the pressure can be directly inferred from the response of the system to the shift. Crucially the argument holds, up to harmless finite-size and discretization effects, even if translational and rotational invariance are broken to a discrete subgroup of finite shifts and rotations such as in a lattice box. The formulas are thus applicable at finite lattice spacing and volume provided the derivatives are replaced by their discrete counterpart, and no additive or multiplicative ultraviolet-divergent renormalizations are needed to take the continuum limit. In this paper we present a complete derivation of the relevant formulas in the scalar field theory, where several technical complications are avoided with respect to gauge theories. As a by-product we obtain a recursion relation among the cumulants of the momentum distribution, and formulæ for finite-volume corrections to several well-known thermodynamic identities.
The biopsychosocial model and its potential for a new theory of homeopathy.
Schmidt, Josef M
2012-04-01
Since the nineteenth century the theory of conventional medicine has been developed in close alignment with the mechanistic paradigm of natural sciences. Only in the twentieth century occasional attempts were made to (re)introduce the 'subject' into medical theory, as by Thure von Uexküll (1908-2004) who elaborated the so-called biopsychosocial model of the human being, trying to understand the patient as a unit of organic, mental, and social dimensions of life. Although widely neglected by conventional medicine, it is one of the most coherent, significant, and up-to-date models of medicine at present. Being torn between strict adherence to Hahnemann's original conceptualization and alienation caused by contemporary scientific criticism, homeopathy today still lacks a generally accepted, consistent, and definitive theory which would explain in scientific terms its strength, peculiarity, and principles without relapsing into biomedical reductionism. The biopsychosocial model of the human being implies great potential for a new theory of homeopathy, as may be demonstrated with some typical examples.
Field emission theory for an enhanced surface potential: a model for carbon field emitters
NASA Astrophysics Data System (ADS)
Choy, T. C.; Harker, A. H.; Stoneham, A. M.
2004-02-01
We propose a non-JWKB-based theory of electron field emission for carbon field emitters in which, for electrons with energy in the vicinity of the order of ϑ to the Fermi level, the effective (1/x) surface potential is strongly enhanced. The model grossly violates the WKB validity criteria and necessitates an analytic treatment of the one-dimensional Schrödinger equation, which we first obtain. We determine ϑ (which is field-dependent) from the wavefunction matching point close to the surface. For reasonable values of the surface parameters—work function \\varphi \\approx 2 -5 eV, electron affinity \\chi \\approx 2 \\varphi and an empirical electron loss factor \\sigma \\approx 10^{-3} (and with no other adjustable parameters)—the theory provides an intriguing agreement with experimental data from carbon epoxy graphite composite (PFE) and certain graphitized carbon nanotube field emitters. We speculate on the surface potential enhancement, which can be interpreted as a massive (field-induced) dielectric effect of dynamic origin. This can be related via time-dependent perturbation theory to second-order non-linear polarizability enhancements at ultraviolet {\\sim }3000~\\AA wavelengths near the tunnelling region. Finally some exact mathematical results are included in the appendix for future reference.
A potential vorticity theory for the formation of elongate channels in river deltas and lakes
NASA Astrophysics Data System (ADS)
Falcini, Federico; Jerolmack, Douglas J.
2010-12-01
Rivers empty into oceans and lakes as turbulent sediment-laden jets, which can be characterized by a Gaussian horizontal velocity profile that spreads and decays downstream because of shearing and lateral mixing at the jet margins. Recent experiments demonstrate that this velocity field controls river-mouth sedimentation patterns. In nature, diffuse jets are associated with mouth bar deposition forming bifurcating distributary networks, while focused jets are associated with levee deposition and the growth of elongate channels that do not bifurcate. River outflows from elongate channels are similar in structure to cold filaments observed in ocean currents, where high potential vorticity helps to preserve coherent structure over large distances. Motivated by these observations, we propose a hydrodynamic theory that seeks to predict the conditions under which elongate channels form. Our approach models jet velocity patterns using the flow vorticity. Both shearing and lateral spreading are directly related to the vertical component of vorticity. We introduce a new kind of potential vorticity that incorporates sediment concentration and thus allows study of jet sedimentation patterns. The potential vorticity equation reduces the number of fluid momentum equations to one without losing generality. This results in a compact analytical solution capable of describing the streamwise evolution of the potential vorticity of a sediment-laden jet from initial conditions at the river mouth. Our theory predicts that high potential vorticity is a necessary condition for focused levee deposition and the creation of elongate channels. Comparison to numerical, laboratory, and field studies indicates that potential vorticity is a primary control on channel morphology. Our results may be useful for designing river delta restoration schemes such as the proposed Mississippi Delta diversion.
NASA Astrophysics Data System (ADS)
Reščič, J.; Kalyuzhnyi, Y. V.; Cummings, P. T.
2016-10-01
The approach developed earlier to describe the dimerizing shielded attractive shell (SAS) primitive model of chemical association due to Cummings and Stell is generalized and extended to include a description of a polymerizing SAS model. Our extension is based on the combination of the resummed thermodynamic perturbation theory for central force (RTPT-CF) associating potential and self consistent scheme, which takes into account the changes in the system free volume due to association. Theoretical results for thermodynamical properties of the model at different bonding length, density and temperature are compared against newly generated computer simulation results. The theory gives very accurate predictions for the model with bonding length L * from the range 0 < L * < 0.6 at all values of the density and temperature studied, including the limit of infinitely large temperature.
Control theory based airfoil design for potential flow and a finite volume discretization
NASA Technical Reports Server (NTRS)
Reuther, J.; Jameson, A.
1994-01-01
This paper describes the implementation of optimization techniques based on control theory for airfoil design. In previous studies it was shown that control theory could be used to devise an effective optimization procedure for two-dimensional profiles in which the shape is determined by a conformal transformation from a unit circle, and the control is the mapping function. The goal of our present work is to develop a method which does not depend on conformal mapping, so that it can be extended to treat three-dimensional problems. Therefore, we have developed a method which can address arbitrary geometric shapes through the use of a finite volume method to discretize the potential flow equation. Here the control law serves to provide computationally inexpensive gradient information to a standard numerical optimization method. Results are presented, where both target speed distributions and minimum drag are used as objective functions.
Zarzycki, Piotr P.; Rosso, Kevin M.; Chatman, Shawn ME; Preocanin, Tajana; Kallay, Nikola; Piasecki, Wojciech
2010-10-01
In this feature article we discuss recent advances and challenges in measuring, analyzing and interpreting the electrostatic potential development at crystal/electrolyte interfaces. We highlight progress toward fundamental understanding of historically difficult aspects, including point of zero potential estimation for single faces of single crystals, the non-equilibrium pH titration hysteresis loop, and the origin of nonlinearities in the titration response. It has been already reported that the electrostatic potential is strongly affected by many second order type phenomena such as: surface heterogeneity, (sub)surface transformations, charge transfer reactions, and additional potential jumps at crystal face edges and/or Schottky barriers. Single-crystal electrode potentials seem particularly sensitive to these phenomena, which makes interpretation of experimental observations complicated. We hope that recent theory developments in our research group including an analytical model of titration hysteresis, a perturbative surface potential expansion, and a new surface complexation model that incorporates charge transfer processes will help experimental data analysis, and provide unique insights into the electrostatic response of nonpolarizable single-crystal electrodes.
Potential theory for shock reflection by a large-angle wedge
Chen, Gui-Qiang; Feldman, Mikhail
2005-01-01
When a plane shock hits a wedge head on, it experiences a reflection, and then a self-similar reflected shock moves outward as the original shock moves forward in time. Experimental, computational, and asymptotic analysis has shown that various patterns of reflected shocks may occur, including regular and Mach reflection. However, most fundamental issues for shock reflection phenomena have not been understood, such as the transition among the different patterns of shock reflection; therefore, it is essential to establish a global existence and stability theory for shock reflection. On the other hand, there has been no rigorous mathematical result on the global existence and stability of solutions to shock reflection, especially for potential flow, which has widely been used in aerodynamics. The theoretical problems involve several challenging difficulties in the analysis of nonlinear partial differential equations including elliptic-hyperbolic mixed type, free-boundary problems, and corner singularity, especially when an elliptic degenerate curve meets a free boundary. Here we develop a potential theory to overcome these difficulties and to establish the global existence and stability of solutions to shock reflection by a large-angle wedge for potential flow. The techniques and ideas developed will be useful to other nonlinear problems involving similar difficulties. PMID:16230619
Full canonical information from grand-potential density-functional theory.
de Las Heras, Daniel; Schmidt, Matthias
2014-12-05
We present a general and formally exact method to obtain the canonical one-body density distribution and the canonical free energy from direct decomposition of classical density functional results in the grand ensemble. We test the method for confined one-dimensional hard-core particles for which the exact grand potential density functional is explicitly known. The results agree to within high accuracy with those from exact methods and our Monte Carlo many-body simulations. The method is relevant for treating finite systems and for dynamical density functional theory.
Contribution to the theory of tidal oscillations of an elastic earth. External tidal potential
NASA Technical Reports Server (NTRS)
Musen, P.
1974-01-01
The differential equations of the tidal oscillations of the earth were established under the assumption that the interior of the earth is laterally inhomogeneous. The theory was developed using vectorial and dyadic symbolism to shorten the exposition and to reduce the differential equations to a symmetric form convenient for programming and for numerical integration. The formation of tidal buldges on the surfaces of discontinuity and the changes in the internal density produce small periodic variations in the exterior geopotential which are reflected in the motion of artificial satellites. The analoques of Love elastic parameters in the expansion of exterior tidal potential reflect the asymmetric and inhomogeneous structure of the interior of the earth.
Metric-space approach to potentials and its relevance to density-functional theory
NASA Astrophysics Data System (ADS)
Sharp, P. M.; D'Amico, I.
2016-12-01
External potentials play a crucial role in modeling quantum systems, since, for a given interparticle interaction, they define the system Hamiltonian. We use the metric-space approach to quantum mechanics to derive, from the energy conservation law, two natural metrics for potentials. We show that these metrics are well defined for physical potentials, regardless of whether the system is in an eigenstate or if the potential is bounded. In addition, we discuss the gauge freedom of potentials and how to ensure that the metrics preserve physical relevance. Our metrics for potentials, together with the metrics for wave functions and densities from I. D'Amico et al. [Phys. Rev. Lett. 106, 050401 (2011), 10.1103/PhysRevLett.106.050401] paves the way for a comprehensive study of the two fundamental theorems of density-functional theory. We explore these by analyzing two many-body systems for which the related exact Kohn-Sham systems can be derived. First we consider the information provided by each of the metrics, and we find that the density metric performs best in distinguishing two many-body systems. Next we study for the systems at hand the one-to-one relationships among potentials, ground-state wave functions, and ground-state densities defined by the Hohenberg-Kohn theorem as relationships in metric spaces. We find that, in metric space, these relationships are monotonic and incorporate regions of linearity, at least for the systems considered. Finally, we use the metrics for wave functions and potentials in order to assess quantitatively how close the many-body and Kohn-Sham systems are: We show that, at least for the systems analyzed, both metrics provide a consistent picture, and for large regions of the parameter space the error in approximating the many-body wave function with the Kohn-Sham wave function lies under a threshold of 10%.
Discrete perturbation theory for the hard-core attractive and repulsive Yukawa potentials
NASA Astrophysics Data System (ADS)
Torres-Arenas, J.; Cervantes, L. A.; Benavides, A. L.; Chapela, G. A.; del Río, F.
2010-01-01
In this work we apply the discrete perturbation theory [A. L. Benavides and A. Gil-Villegas, Mol. Phys. 97, 1225 (1999)] to obtain an equation of state for the case of two continuous potentials: the hard-core attractive Yukawa potential and the hard-core repulsive Yukawa potential. The main advantage of the presented equation of state is that it is an explicit analytical expression in the parameters that characterize the intermolecular interactions. With a suitable choice of their inverse screening length parameter one can model the behavior of different systems. This feature allows us to make a systematic study of the effect of the variation in the parameters on the thermodynamic properties of this system. We analyze single phase properties at different conditions of density and temperature, and vapor-liquid phase diagrams for several values of the reduced inverse screening length parameter within the interval κ∗=0.1-5.0. The theoretical predictions are compared with available and new Monte Carlo simulation data. Good agreement is found for most of the cases and better predictions are found for the long-range ones. The Yukawa potential is an example of a family of hard-core plus a tail (attractive or repulsive) function that asymptotically goes to zero as the separations between particles increase. We would expect that similar results could be found for other potentials with these characteristics.
Discrete perturbation theory for the hard-core attractive and repulsive Yukawa potentials.
Torres-Arenas, J; Cervantes, L A; Benavides, A L; Chapela, G A; del Río, F
2010-01-21
In this work we apply the discrete perturbation theory [A. L. Benavides and A. Gil-Villegas, Mol. Phys. 97, 1225 (1999)] to obtain an equation of state for the case of two continuous potentials: the hard-core attractive Yukawa potential and the hard-core repulsive Yukawa potential. The main advantage of the presented equation of state is that it is an explicit analytical expression in the parameters that characterize the intermolecular interactions. With a suitable choice of their inverse screening length parameter one can model the behavior of different systems. This feature allows us to make a systematic study of the effect of the variation in the parameters on the thermodynamic properties of this system. We analyze single phase properties at different conditions of density and temperature, and vapor-liquid phase diagrams for several values of the reduced inverse screening length parameter within the interval kappa( *)=0.1-5.0. The theoretical predictions are compared with available and new Monte Carlo simulation data. Good agreement is found for most of the cases and better predictions are found for the long-range ones. The Yukawa potential is an example of a family of hard-core plus a tail (attractive or repulsive) function that asymptotically goes to zero as the separations between particles increase. We would expect that similar results could be found for other potentials with these characteristics.
NASA Astrophysics Data System (ADS)
Moszynski, Robert; Wormer, Paul E. S.; Jeziorski, Bogumil; van der Avoird, Ad
1994-08-01
Symmetry-adapted perturbation theory has been applied to compute the HeHF intermolecular potential energy surface for three internuclear distances in the HF subunit. The interaction energy is found to be dominated by the first-order exchange contribution and by the dispersion energy (including the intramonomer correlation effects). However, smaller corrections as the electrostatics, induction, and second-order exchange are found to be nonnegligible, and the final shape of the potential results from a delicate balance of attractive and repulsive contributions due to the four fundamental intermolecular interactions: electrostatics, exchange, induction, and dispersion. For a broad range of He-HF configurations the theoretical potential agrees very well with the empirical potential of Lovejoy and Nesbitt [C. M. Lovejoy and D. J. Nesbitt, J. Chem. Phys. 93, 5387 (1990)], which was adjusted to reproduce the near-infrared spectrum of the complex. Our potential has a global minimum of ɛm=-39.68 cm-1 for the linear He-HF geometry at Rm=6.16 bohr, and a secondary minimum of ɛm=-36.13 cm-1 for the linear He-FH geometry at Rm=5.59 bohr. These values are in very good agreement with the corresponding empirical results: ɛm=-39.20 cm-1 and Rm=6.17 bohr for the global minimum, and ɛm=-35.12 cm-1 and Rm=5.67 bohr for the secondary minimum.
Anisotropic heavy quark potential in strongly-coupled N =4 SYM theory in a magnetic field
NASA Astrophysics Data System (ADS)
Rougemont, R.; Critelli, R.; Noronha, J.
2015-03-01
In this work we use the gauge/gravity duality to study the anisotropy in the heavy quark potential in strongly coupled N =4 super-Yang Mills (SYM) theory (both at zero and nonzero temperature) induced by a constant and uniform magnetic field B . At zero temperature, the inclusion of the magnetic field decreases the attractive force between heavy quarks with respect to its B =0 value and the force associated with the parallel potential is the least attractive force. We find that the same occurs at nonzero temperature and, thus, at least in the case of strongly coupled N =4 SYM, the presence of a magnetic field generally weakens the interaction between heavy quarks in the plasma.
Bauer, Greta R
2014-06-01
Intersectionality theory, developed to address the non-additivity of effects of sex/gender and race/ethnicity but extendable to other domains, allows for the potential to study health and disease at different intersections of identity, social position, processes of oppression or privilege, and policies or institutional practices. Intersectionality has the potential to enrich population health research through improved validity and greater attention to both heterogeneity of effects and causal processes producing health inequalities. Moreover, intersectional population health research may serve to both test and generate new theories. Nevertheless, its implementation within health research to date has been primarily through qualitative research. In this paper, challenges to incorporation of intersectionality into population health research are identified or expanded upon. These include: 1) confusion of quantitative terms used metaphorically in theoretical work with similar-sounding statistical methods; 2) the question of whether all intersectional positions are of equal value, or even of sufficient value for study; 3) distinguishing between intersecting identities, social positions, processes, and policies or other structural factors; 4) reflecting embodiment in how processes of oppression and privilege are measured and analysed; 5) understanding and utilizing appropriate scale for interactions in regression models; 6) structuring interaction or risk modification to best convey effects, and; 7) avoiding assumptions of equidistance or single level in the design of analyses. Addressing these challenges throughout the processes of conceptualizing and planning research and in conducting analyses has the potential to improve researchers' ability to more specifically document inequalities at varying intersectional positions, and to study the potential individual- and group-level causes that may drive these observed inequalities. A greater and more thoughtful incorporation
Size-dependent error of the density functional theory ionization potential in vacuum and solution
Sosa Vazquez, Xochitl A.; Isborn, Christine M.
2015-12-28
Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. In vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.
Size-dependent error of the density functional theory ionization potential in vacuum and solution
Sosa Vazquez, Xochitl A.; Isborn, Christine M.
2015-12-22
Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.
NASA Astrophysics Data System (ADS)
Mughal, Umair Najeeb
2017-01-01
Flow around an airfoil to calculate pressure co-efficient variations at different relative velocities have always been an important/basic part of Aerodynamic Study. Potential flow theory is used to study flow behavior on rankine half body, non-rotating cylinder and rotating cylinder as it is more trackable. Falkan-Skan Similarity Solution is taken to simulate the flow behavior on wedge. However, to use potential flow theory on usable airfoils the author have used conformal mapping to show a relation between realistic airfoil shapes and the knowledge gained from flow about cylinders. This method can further be used in the designing of an airfoil section. The author has used Joukowski Tranform to generate the flow around airfoils of various geometries and then utilized Kutta condition to force the stagnation point at the trailing edge. Co-efficient of pressure over the entire airfoil surface were calculated and corrected using Karman-Tsien compressibility correction equations. On the basis of this, the location of the ports to install the flush measurement system is suggested.
Regularization and the potential of effective field theory in nucleon-nucleon scattering
Phillips, D.R.
1998-04-01
This paper examines the role that regularization plays in the definition of the potential used in effective field theory (EFT) treatments of the nucleon-nucleon interaction. The author considers N N scattering in S-wave channels at momenta well below the pion mass. In these channels (quasi-)bound states are present at energies well below the scale m{sub {pi}}{sup 2}/M expected from naturalness arguments. He asks whether, in the presence of such a shallow bound state, there is a regularization scheme which leads to an EFT potential that is both useful and systematic. In general, if a low-lying bound state is present then cutoff regularization leads to an EFT potential which is useful but not systematic, and dimensional regularization with minimal subtraction leads to one which is systematic but not useful. The recently-proposed technique of dimensional regularization with power-law divergence subtraction allows the definition of an EFT potential which is both useful and systematic.
Size-dependent error of the density functional theory ionization potential in vacuum and solution
Sosa Vazquez, Xochitl A.; Isborn, Christine M.
2015-12-22
Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potentialmore » for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.« less
Loss of 'complexity' and aging. Potential applications of fractals and chaos theory to senescence.
Lipsitz, L A; Goldberger, A L
1992-04-01
The concept of "complexity," derived from the field of nonlinear dynamics, can be adapted to measure the output of physiologic processes that generate highly variable fluctuations resembling "chaos." We review data suggesting that physiologic aging is associated with a generalized loss of such complexity in the dynamics of healthy organ system function and hypothesize that such loss of complexity leads to an impaired ability to adapt to physiologic stress. This hypothesis is supported by observations showing an age-related loss of complex variability in multiple physiologic processes including cardiovascular control, pulsatile hormone release, and electroencephalographic potentials. If further research supports this hypothesis, measures of complexity based on chaos theory and the related geometric concept of fractals may provide new ways to monitor senescence and test the efficacy of specific interventions to modify the age-related decline in adaptive capacity.
Loss of 'complexity' and aging. Potential applications of fractals and chaos theory to senescence
NASA Technical Reports Server (NTRS)
Lipsitz, L. A.; Goldberger, A. L.
1992-01-01
The concept of "complexity," derived from the field of nonlinear dynamics, can be adapted to measure the output of physiologic processes that generate highly variable fluctuations resembling "chaos." We review data suggesting that physiologic aging is associated with a generalized loss of such complexity in the dynamics of healthy organ system function and hypothesize that such loss of complexity leads to an impaired ability to adapt to physiologic stress. This hypothesis is supported by observations showing an age-related loss of complex variability in multiple physiologic processes including cardiovascular control, pulsatile hormone release, and electroencephalographic potentials. If further research supports this hypothesis, measures of complexity based on chaos theory and the related geometric concept of fractals may provide new ways to monitor senescence and test the efficacy of specific interventions to modify the age-related decline in adaptive capacity.
Salam, A.
2014-01-28
Molecular quantum electrodynamics is used to obtain an expression for the retarded dispersion energy shift between three arbitrarily electrically polarizable atoms or molecules. A generalized Craig-Power Hamiltonian that depends quadratically on the electric displacement field is employed together with third-order diagrammatic perturbation theory. This approach simplifies the calculation relative to the use of the usual multipolar coupling Hamiltonian that is linear in the displacement field. Specific higher multipole non-additive contributions are then extracted. These include dipole-dipole-quadrupole, dipole-quadrupole-quadrupole, and dipole-dipole-octupole potentials valid for oriented and isotropic species with arbitrary separation distances between particles, extending recent work in which these energy shifts were given for equilateral triangle and collinear geometries. Near-zone limiting forms are found to agree with earlier works in which static inter-particle couplings were used.
NASA Technical Reports Server (NTRS)
Stewart, Eric C.
1991-01-01
An analysis of flight measurements made near a wake vortex was conducted to explore the feasibility of providing a pilot with useful wake avoidance information. The measurements were made with relatively low cost flow and motion sensors on a light airplane flying near the wake vortex of a turboprop airplane weighing approximately 90000 lbs. Algorithms were developed which removed the response of the airplane to control inputs from the total airplane response and produced parameters which were due solely to the flow field of the vortex. These parameters were compared with values predicted by potential theory. The results indicated that the presence of the vortex could be detected by a combination of parameters derived from the simple sensors. However, the location and strength of the vortex cannot be determined without additional and more accurate sensors.
Dehghani, M. H.; Pakravan, J.; Hendi, S. H.
2006-11-15
We construct a class of charged rotating solutions in (n+1)-dimensional Maxwell-Brans-Dicke theory with flat horizon in the presence of a quadratic potential and investigate their properties. These solutions are neither asymptotically flat nor (anti)-de Sitter. We find that these solutions can present black brane, with inner and outer event horizons, an extreme black brane or a naked singularity provided the parameters of the solutions are chosen suitably. We compute the finite Euclidean action through the use of counterterm method, and obtain the conserved and thermodynamic quantities by using the relation between the action and free energy in grand-canonical ensemble. We find that these quantities satisfy the first law of thermodynamics, and the entropy does not follow the area law.
Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory
NASA Astrophysics Data System (ADS)
Pellegrini, Camilla; Flick, Johannes; Tokatly, Ilya V.; Appel, Heiko; Rubio, Angel
2015-08-01
We propose an orbital exchange-correlation functional for applying time-dependent density functional theory to many-electron systems coupled to cavity photons. The time nonlocal equation for the electron-photon optimized effective potential (OEP) is derived. In the static limit our OEP energy functional reduces to the Lamb shift of the ground state energy. We test the new approximation in the Rabi model. It is shown that the OEP (i) reproduces quantitatively the exact ground-state energy from the weak to the deep strong coupling regime and (ii) accurately captures the dynamics entering the ultrastrong coupling regime. The present formalism opens the path to a first-principles description of correlated electron-photon systems, bridging the gap between electronic structure methods and quantum optics for real material applications.
Salam, A
2014-01-28
Molecular quantum electrodynamics is used to obtain an expression for the retarded dispersion energy shift between three arbitrarily electrically polarizable atoms or molecules. A generalized Craig-Power Hamiltonian that depends quadratically on the electric displacement field is employed together with third-order diagrammatic perturbation theory. This approach simplifies the calculation relative to the use of the usual multipolar coupling Hamiltonian that is linear in the displacement field. Specific higher multipole non-additive contributions are then extracted. These include dipole-dipole-quadrupole, dipole-quadrupole-quadrupole, and dipole-dipole-octupole potentials valid for oriented and isotropic species with arbitrary separation distances between particles, extending recent work in which these energy shifts were given for equilateral triangle and collinear geometries. Near-zone limiting forms are found to agree with earlier works in which static inter-particle couplings were used.
NASA Astrophysics Data System (ADS)
Wang, Hao; Yang, Weitao
2016-06-01
We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniform external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics' force fields and nontransferable molecule-specific atomic polarizabilities.
Caldwell, Kate; Harris, Sarah Parker; Renko, Maija
2012-12-01
Contemporary policy encourages self-employment and entrepreneurship as a vehicle for empowerment and self-sufficiency among people with disabilities. However, such encouragement raises important citizenship questions concerning the participation of people with intellectual and developmental disabilities (IDD). As an innovative strategy for addressing pressing social and economic problems, "social entrepreneurship" has become a phrase that is gaining momentum in the IDD community--one that carries with it a very distinct history. Although social entrepreneurship holds the potential to be an empowering source of job creation and social innovation, it also has the potential to be used to further disenfranchise this marginalized population. It is crucial that in moving forward society takes care not to perpetuate existing models of oppression, particularly in regard to the social and economic participation of people with IDD. The conceptual tools addressed in this article can inform the way that researchers, policymakers, and practitioners approach complex issues, such as social entrepreneurship, to improve communication among disciplines while retaining an integral focus on rights and social justice by framing this issue within citizenship theory.
Probing theories of gravity with phase space-inferred potentials of galaxy clusters
NASA Astrophysics Data System (ADS)
Stark, Alejo; Miller, Christopher J.; Kern, Nicholas; Gifford, Daniel; Zhao, Gong-Bo; Li, Baojiu; Koyama, Kazuya; Nichol, Robert C.
2016-04-01
Modified theories of gravity provide us with a unique opportunity to generate innovative tests of gravity. In Chameleon f (R ) gravity, the gravitational potential differs from the weak-field limit of general relativity (GR) in a mass dependent way. We develop a probe of gravity which compares high mass clusters, where Chameleon effects are weak, to low mass clusters, where the effects can be strong. We utilize the escape velocity edges in the radius/velocity phase space to infer the gravitational potential profiles on scales of 0.3-1 virial radii. We show that the escape edges of low mass clusters are enhanced compared to GR, where the magnitude of the difference depends on the background field value |fR 0 ¯ | . We validate our probe using N-body simulations and simulated light cone galaxy data. For a Dark Energy Spectroscopic Instrument Bright Galaxy Sample, including observational systematics, projection effects, and cosmic variance, our test can differentiate between GR and Chameleon f (R ) gravity models, |fR 0 ¯ |=4 ×10-6 (2 ×10-6) at >5 σ (>2 σ ), more than an order of magnitude better than current cluster-scale constraints.
Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics.
Cheng, Jun; Sulpizi, Marialore; Sprik, Michiel
2009-10-21
The density functional theory based molecular dynamics (DFTMD) method for the computation of redox free energies presented in previous publications and the more recent modification for computation of acidity constants are reviewed. The method uses a half reaction scheme based on reversible insertion/removal of electrons and protons. The proton insertion is assisted by restraining potentials acting as chaperones. The procedure for relating the calculated deprotonation free energies to Brønsted acidities (pK(a)) and the oxidation free energies to electrode potentials with respect to the normal hydrogen electrode is discussed in some detail. The method is validated in an application to the reduction of aqueous 1,4-benzoquinone. The conversion of hydroquinone to quinone can take place via a number of alternative pathways consisting of combinations of acid dissociations, oxidations, or dehydrogenations. The free energy changes of all elementary steps (ten in total) are computed. The accuracy of the calculations is assessed by comparing the energies of different pathways for the same reaction (Hess's law) and by comparison to experiment. This two-sided test enables us to separate the errors related with the restrictions on length and time scales accessible to DFTMD from the errors introduced by the DFT approximation. It is found that the DFT approximation is the main source of error for oxidation free energies.
Wang, Hao; Yang, Weitao
2016-06-14
We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniform external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics' force fields and nontransferable molecule-specific atomic polarizabilities.
The potential of critical social theory as an educational framework for people with epilepsy.
Bennett, Louise; Bergin, Michael; Wells, John S G
2016-01-01
Effective education can support people with epilepsy to develop the attributes and skills required to function as equal partners with clinical service providers, make informed decisions, and competently self-manage their healthcare. However, despite knowledge deficits, unmet information needs, and a poor sense of empowerment, the study of education for people with epilepsy is often neglected and is a poorly understood component of holistic practice within epilepsy healthcare. Historically, the only debate with regard to education and people with epilepsy has been guided either within a positivist or within a constructivist philosophy. We argue that new pedagogies are warranted, recognizing the views of people with epilepsy regarding their illness. Therefore, this paper explores the potential of an educational framework for people with epilepsy based upon critical social theory (CST). By utilizing a CST approach for education, people with epilepsy are engaged with as active 'participants'. This is a key difference that distinguishes CST from other metatheoretical frameworks. It has the potential to support people with epilepsy to acquire the skills and confidence to manage the biopsychosocial challenges associated with their condition.
[Business organization theory: its potential use in the organization of the operating room].
Bartz, H-J
2005-07-01
The paradigm of patient care in the German health system is changing. The introduction of German Diagnosis Related Groups (G-DRGs), a diagnosis-related coding system, has made process-oriented thinking increasingly important. The treatment process is viewed and managed as a whole from the admission to the discharge of the patient. The interfaces of departments and sectors are diminished. A main objective of these measures is to render patient care more cost efficient. Within the hospital, the operating room (OR) is the most expensive factor accounting for 25 - 50 % of the costs of a surgical patient and is also a bottleneck in the surgical patient care. Therefore, controlling of the perioperative treatment process is getting more and more important. Here, the business organisation theory can be a very useful tool. Especially the concepts of process organisation and process management can be applied to hospitals. Process-oriented thinking uncovers and solves typical organisational problems. Competences, responsibilities and tasks are reorganised by process orientation and the enterprise is gradually transformed to a process-oriented system. Process management includes objective-oriented controlling of the value chain of an enterprise with regard to quality, time, costs and customer satisfaction. The quality of the process is continuously improved using process-management techniques. The main advantage of process management is consistent customer orientation. Customer orientation means to be aware of the customer's needs at any time during the daily routine. The performance is therefore always directed towards current market requirements. This paper presents the basics of business organisation theory and to point out its potential use in the organisation of the OR.
NASA Technical Reports Server (NTRS)
Hemsch, Michael J.
1990-01-01
The accuracy of high-alpha slender-body theory (HASBT) for bodies with elliptical cross-sections is presently demonstrated by means of a comparison with exact solutions for incompressible potential flow over a wide range of ellipsoid geometries and angles of attack and sideslip. The addition of the appropriate trigonometric coefficients to the classical slender-body theory decomposition yields the formally correct HASBT, and results in accuracies previously considered unattainable.
NASA Astrophysics Data System (ADS)
Hwang, Sungmin
2017-03-01
We present our calculation of the non-relativistic corrections to the heavy quark-antiquark potential up to leading and next-to-leading order (NLO) via the effective string theory (EST). Full systematics of effective field theory (EFT) are discussed in order for including the NLO contribution that arises in the EST. We also show how the number of dimensionful parameters arising from the EST are reduced by the constraints between the Wilson coeffcients from non-relativistic EFTs for QCD.
Hughes, Adam P; Thiele, Uwe; Archer, Andrew J
2017-02-14
For a film of liquid on a solid surface, the binding potential g(h) gives the free energy as a function of the film thickness h and also the closely related (structural) disjoining pressure Π=-∂g/∂h. The wetting behaviour of the liquid is encoded in the binding potential and the equilibrium film thickness corresponds to the value at the minimum of g(h). Here, the method we developed in the work of Hughes et al. [J. Chem. Phys. 142, 074702 (2015)], and applied with a simple discrete lattice-gas model, is used with continuum density functional theory (DFT) to calculate the binding potential for a Lennard-Jones fluid and other simple liquids. The DFT used is based on fundamental measure theory and so incorporates the influence of the layered packing of molecules at the surface and the corresponding oscillatory density profile. The binding potential is frequently input in mesoscale models from which liquid drop shapes and even dynamics can be calculated. Here we show that the equilibrium droplet profiles calculated using the mesoscale theory are in good agreement with the profiles calculated directly from the microscopic DFT. For liquids composed of particles where the range of the attraction is much less than the diameter of the particles, we find that at low temperatures g(h) decays in an oscillatory fashion with increasing h, leading to highly structured terraced liquid droplets.
NASA Astrophysics Data System (ADS)
Hughes, Adam P.; Thiele, Uwe; Archer, Andrew J.
2017-02-01
For a film of liquid on a solid surface, the binding potential g(h) gives the free energy as a function of the film thickness h and also the closely related (structural) disjoining pressure Π =-∂g /∂h . The wetting behaviour of the liquid is encoded in the binding potential and the equilibrium film thickness corresponds to the value at the minimum of g(h). Here, the method we developed in the work of Hughes et al. [J. Chem. Phys. 142, 074702 (2015)], and applied with a simple discrete lattice-gas model, is used with continuum density functional theory (DFT) to calculate the binding potential for a Lennard-Jones fluid and other simple liquids. The DFT used is based on fundamental measure theory and so incorporates the influence of the layered packing of molecules at the surface and the corresponding oscillatory density profile. The binding potential is frequently input in mesoscale models from which liquid drop shapes and even dynamics can be calculated. Here we show that the equilibrium droplet profiles calculated using the mesoscale theory are in good agreement with the profiles calculated directly from the microscopic DFT. For liquids composed of particles where the range of the attraction is much less than the diameter of the particles, we find that at low temperatures g(h) decays in an oscillatory fashion with increasing h, leading to highly structured terraced liquid droplets.
Lorenzen, Kai
2005-01-29
The population dynamics of fisheries stock enhancement, and its potential for generating benefits over and above those obtainable from optimal exploitation of wild stocks alone are poorly understood and highly controversial. I review pertinent knowledge of fish population biology, and extend the dynamic pool theory of fishing to stock enhancement by unpacking recruitment, incorporating regulation in the recruited stock, and accounting for biological differences between wild and hatchery fish. I then analyse the dynamics of stock enhancement and its potential role in fisheries management, using the candidate stock of North Sea sole as an example and considering economic as well as biological criteria. Enhancement through release of recruits or advanced juveniles is predicted to increase total yield and stock abundance, but reduce abundance of the naturally recruited stock component through compensatory responses or overfishing. Economic feasibility of enhancement is subject to strong constraints, including trade-offs between the costs of fishing and hatchery releases. Costs of hatchery fish strongly influence optimal policy, which may range from no enhancement at high cost to high levels of stocking and fishing effort at low cost. Release of genetically maladapted fish reduces the effectiveness of enhancement, and is most detrimental overall if fitness of hatchery fish is only moderately compromised. As a temporary measure for the rebuilding of depleted stocks, enhancement cannot substitute for effort limitation, and is advantageous as an auxiliary measure only if the population has been reduced to a very low proportion of its unexploited biomass. Quantitative analysis of population dynamics is central to the responsible use of stock enhancement in fisheries management, and the necessary tools are available.
Person perception precedes theory of mind: an event related potential analysis.
Wang, Y W; Lin, C D; Yuan, B; Huang, L; Zhang, W X; Shen, D L
2010-09-29
Prior to developing an understanding of another person's mental state, an ability termed "theory of mind" (ToM), a perception of that person's appearance and actions is required. However the relationship between this "person perception" and ToM is unclear. To investigate the time course of ToM and person perception, event-related potentials (ERP) were recorded while 17 normal adults received three kinds of visual stimuli: cartoons involving people (person perception cartoons), cartoons involving people and also requiring ToM for comprehension (ToM cartoons), and scene cartoons. We hypothesized that the respective patterns of brain activation would be different under these three stimuli, at different stages in time. Our findings supported this proposal: the peak amplitudes of P200 for scene cartoons were significantly lower than for person perception or ToM cartoons, while there were no significant differences between the latter two for P200. During the 1000-1300 ms epoch, the mean amplitudes of the late positive components (LPC) for person perception were more positive than for scene representation, while the mean amplitudes of the LPC for ToM were more positive than for person perception. The present study provides preliminary evidence of the neural dynamic that underlies the dissociation between person perception and ToM.
Van Strien, Jan W.; Isbell, Lynne A.
2017-01-01
Studies of event-related potentials in humans have established larger early posterior negativity (EPN) in response to pictures depicting snakes than to pictures depicting other creatures. Ethological research has recently shown that macaques and wild vervet monkeys respond strongly to partially exposed snake models and scale patterns on the snake skin. Here, we examined whether snake skin patterns and partially exposed snakes elicit a larger EPN in humans. In Task 1, we employed pictures with close-ups of snake skins, lizard skins, and bird plumage. In task 2, we employed pictures of partially exposed snakes, lizards, and birds. Participants watched a random rapid serial visual presentation of these pictures. The EPN was scored as the mean activity (225–300 ms after picture onset) at occipital and parieto-occipital electrodes. Consistent with previous studies, and with the Snake Detection Theory, the EPN was significantly larger for snake skin pictures than for lizard skin and bird plumage pictures, and for lizard skin pictures than for bird plumage pictures. Likewise, the EPN was larger for partially exposed snakes than for partially exposed lizards and birds. The results suggest that the EPN snake effect is partly driven by snake skin scale patterns which are otherwise rare in nature. PMID:28387376
NASA Astrophysics Data System (ADS)
Bravo, IváN.; Aranda, Alfonso; Hurley, Michael D.; Marston, George; Nutt, David R.; Shine, Keith P.; Smith, Kevin; Wallington, Timothy J.
2010-12-01
Experimentally and theoretically determined infrared spectra are reported for a series of straight-chain perfluorocarbons: C2F6, C3F8, C4F10, C5F12, C6F14, and C8F18. Theoretical spectra were determined using both density functional (DFT) and ab initio methods. Radiative efficiencies (REs) were determined using the method of Pinnock et al. (1995) and combined with atmospheric lifetimes from the literature to determine global warming potentials (GWPs). Theoretically determined absorption cross sections were within 10% of experimentally determined values. Despite being much less computationally expensive, DFT calculations were generally found to perform better than ab initio methods. There is a strong wavenumber dependence of radiative forcing in the region of the fundamental C-F vibration, and small differences in wavelength between band positions determined by theory and experiment have a significant impact on the REs. We apply an empirical correction to the theoretical spectra and then test this correction on a number of branched chain and cyclic perfluoroalkanes. We then compute absorption cross sections, REs, and GWPs for an additional set of perfluoroalkenes.
NASA Astrophysics Data System (ADS)
Kalyuzhnyi, Y. V.; Marshall, B. D.; Chapman, W. G.; Cummings, P. T.
2013-07-01
We propose a second-order version of the resummed thermodynamic perturbation theory for patchy colloidal models with arbitrary number of multiply bondable patches. The model is represented by the hard-sphere fluid system with several attractive patches on the surface and resummation is carried out to account for blocking effects, i.e., when the bonding of a particle restricts (blocks) its ability to bond with other particles. The theory represents an extension of the earlier proposed first order resummed thermodynamic perturbation theory for central force associating potential and takes into account formation of the rings of the particles. In the limiting case of singly bondable patches (total blockage), the theory reduces to Wertheim thermodynamic perturbation theory for associating fluids. Closed-form expressions for the Helmholtz free energy, pressure, internal energy, and chemical potential of the model with an arbitrary number of equivalent doubly bondable patches are derived. Predictions of the theory for the model with two patches appears to be in a very good agreement with predictions of new NVT and NPT Monte Carlo simulations, including the region of strong association.
Kalyuzhnyi, Y V; Marshall, B D; Chapman, W G; Cummings, P T
2013-07-28
We propose a second-order version of the resummed thermodynamic perturbation theory for patchy colloidal models with arbitrary number of multiply bondable patches. The model is represented by the hard-sphere fluid system with several attractive patches on the surface and resummation is carried out to account for blocking effects, i.e., when the bonding of a particle restricts (blocks) its ability to bond with other particles. The theory represents an extension of the earlier proposed first order resummed thermodynamic perturbation theory for central force associating potential and takes into account formation of the rings of the particles. In the limiting case of singly bondable patches (total blockage), the theory reduces to Wertheim thermodynamic perturbation theory for associating fluids. Closed-form expressions for the Helmholtz free energy, pressure, internal energy, and chemical potential of the model with an arbitrary number of equivalent doubly bondable patches are derived. Predictions of the theory for the model with two patches appears to be in a very good agreement with predictions of new NVT and NPT Monte Carlo simulations, including the region of strong association.
NASA Technical Reports Server (NTRS)
Pineda, Evan Jorge; Waas, Anthony M.
2013-01-01
A thermodynamically-based work potential theory for modeling progressive damage and failure in fiber-reinforced laminates is presented. The current, multiple-internal state variable (ISV) formulation, referred to as enhanced Schapery theory (EST), utilizes separate ISVs for modeling the effects of damage and failure. Consistent characteristic lengths are introduced into the formulation to govern the evolution of the failure ISVs. Using the stationarity of the total work potential with respect to each ISV, a set of thermodynamically consistent evolution equations for the ISVs are derived. The theory is implemented into a commercial finite element code. The model is verified against experimental results from two laminated, T800/3900-2 panels containing a central notch and different fiber-orientation stacking sequences. Global load versus displacement, global load versus local strain gage data, and macroscopic failure paths obtained from the models are compared against the experimental results.
Thompson, Alexander E; Meredig, Bryce; Wolverton, C
2014-03-12
We have created an improved xenon interatomic potential for use with existing UO2 potentials. This potential was fit to density functional theory calculations with the Hubbard U correction (DFT + U) using a genetic algorithm approach called iterative potential refinement (IPR). We examine the defect energetics of the IPR-fitted xenon interatomic potential as well as other, previously published xenon potentials. We compare these potentials to DFT + U derived energetics for a series of xenon defects in a variety of incorporation sites (large, intermediate, and small vacant sites). We find the existing xenon potentials overestimate the energy needed to add a xenon atom to a wide set of defect sites representing a range of incorporation sites, including failing to correctly rank the energetics of the small incorporation site defects (xenon in an interstitial and xenon in a uranium site neighboring uranium in an interstitial). These failures are due to problematic descriptions of Xe-O and/or Xe-U interactions of the previous xenon potentials. These failures are corrected by our newly created xenon potential: our IPR-generated potential gives good agreement with DFT + U calculations to which it was not fitted, such as xenon in an interstitial (small incorporation site) and xenon in a double Schottky defect cluster (large incorporation site). Finally, we note that IPR is very flexible and can be applied to a wide variety of potential forms and materials systems, including metals and EAM potentials.
Navratil, P; Caurier, E
2003-10-14
The authors calculate properties of A = 6 system using the accurate charge-dependent nucleon-nucleon (NN) potential at fourth order of chiral perturbation theory. By application of the ab initio no-core shell model (NCSM) and a variational calculation in the harmonic oscillator basis with basis size up to 16 {h_bar}{Omega} they obtain the {sup 6}Li binding energy of 28.5(5) MeV and a converged excitation spectrum. Also, they calculate properties of {sup 10}B using the same NN potential in a basis space of up to 8 {h_bar}{Omega}. The results are consistent with results obtained by standard accurate NN potentials and demonstrate a deficiency of Hamiltonians consisting of only two-body terms. At this order of chiral perturbation theory three-body terms appear. It is expected that inclusion of such terms in the Hamiltonian will improve agreement with experiment.
NASA Astrophysics Data System (ADS)
Sugioka, Yuji; Takayanagi, Toshiyuki
2012-09-01
We propose a practical computational scheme to obtain temperature dependence of dissociative electron attachment cross sections to polyatomic molecules within a local complex potential theory formalism. First we perform quantum path-integral molecular dynamics simulations on the potential energy surface for the neutral molecule in order to sample initial nuclear configurations as well as momenta. Classical trajectories are subsequently integrated on the potential energy surface for the anionic state and survival probabilities are simultaneously calculated along the obtained trajectories. We have applied this simple scheme to dissociative electron attachment processes to H2O and CF3Cl, for which several previous studies are available from both the experimental and theoretical sides.
Lü, Tie-Yu; Zheng, Jin-Cheng; Zhang, Yufeng
2015-10-05
The traditional deformation potential method is not able to calculate the charge mobility of heavily doped degenerate semiconductors, in which inter-band scattering is not negligible. To theoretically predict the charge mobility of such semiconductors, an improved deformation potential method is required, in which the deformation potential constant is decomposed into two parts (hydrostatic and uniaxial terms) based on k⋅p theory to incorporate the inter-band scattering between degenerate valence bands. We propose a new method to calculate the heavy- and light-hole mobilities of graphane. The proposed method produces more appropriate values than the traditional methods. Hence, the new method can be applied to other 2D materials with degenerate bands.
Howarth, Caroline
2006-03-01
Following Moscovici (1972), this paper addresses the questions: What is the aim of research within a social representations perspective? Is it to support or to criticize the social order? Is it to consolidate or transform it? After a brief overview of social representations theory, I argue that while the theory appears to have the conceptual tools to begin this critical task, there are serious criticisms and points of underdevelopment that need addressing. In order for social representations theory to develop into a rigorously critical theory there are three controversial issues that require clarification. These are (a) the relationship between psychological processes and social practices, (b) the reification and legitimization of different knowledge systems, and (c) agency and resistance in the co-construction of self-identity. After discussing each issue in turn, with illustrations from research on racializing representations, I conclude the paper with a discussion of the role of representations in the ideological construction and contestation of reality.
NASA Astrophysics Data System (ADS)
Nolting, W.; Geipel, G.; Ertl, K.
1991-12-01
A theory of Auger-electron spectroscopy (AES) and appearance-potential spectroscopy (APS) is presented for interacting electrons in a nondegenerate energy band, described within the framework of the Hubbard model. Both types of spectroscopy are based on the same two-particle spectral density. A diagrammatic vertex-correction method (Matsubara formalism) is used to express this function in terms of the one-particle spectral density. The latter is approximately determined for arbitrary temperature T, arbitrary coupling strength U/W (U, the intra-atomic Coulomb matrix element; W, the width of the ``free'' Bloch band), and arbitrary band occupations n (0<=n<=2 average number of band electrons per site) by a self-consistent moment method. In weakly coupled systems the electron correlations give rise to certain deformations of the quasiparticle density of states (QDOS) in relation to the Bloch density of states (BDOS), where, however, spontaneous magnetic order is excluded, irrespective of the band filling n. The AE (AP) spectra consist of only one structure a few eV wide (``bandlike'') which is strongly n dependent, but only slightly T dependent, being rather well approximated by a simple self-convolution of the occupied (unoccupied) QDOS. For strongly correlated electrons the Bloch band splits into two quasiparticle subbands. This leads for n<1 to one line in the AE spectrum and three lines in the AP spectrum, and vice versa for n>1. For sufficiently strong correlations U/W additional satellites appear that refer to situations where the two excited quasiparticles (quasiholes) propagate as tightly bound pairs through the lattice without being scattered by other charge carriers. As soon as the satellite splits off from the bandlike part of the spectrum, it takes almost the full spectral weight, conveying the impression of an ``atomiclike'' AE (AP) line shape. The satellite has almost exactly the structure of the free BDOS. If the particle density n as well as the hole
Zhang, Zhen-Lu; Huang, Yong-Chang
2014-03-15
Quantization theory gives rise to transverse phonons for the traditional Coulomb gauge condition and to scalar and longitudinal photons for the Lorentz gauge condition. We describe a new approach to quantize the general singular QED system by decomposing a general gauge potential into two orthogonal components in general field theory, which preserves scalar and longitudinal photons. Using these two orthogonal components, we obtain an expansion of the gauge-invariant Lagrangian density, from which we deduce the two orthogonal canonical momenta conjugate to the two components of the gauge potential. We then obtain the canonical Hamiltonian in the phase space and deduce the inherent constraints. In terms of the naturally deduced gauge condition, the quantization results are exactly consistent with those in the traditional Coulomb gauge condition and superior to those in the Lorentz gauge condition. Moreover, we find that all the nonvanishing quantum commutators are permanently gauge-invariant. A system can only be measured in physical experiments when it is gauge-invariant. The vanishing longitudinal vector potential means that the gauge invariance of the general QED system cannot be retained. This is similar to the nucleon spin crisis dilemma, which is an example of a physical quantity that cannot be exactly measured experimentally. However, the theory here solves this dilemma by keeping the gauge invariance of the general QED system. -- Highlights: •We decompose the general gauge potential into two orthogonal parts according to general field theory. •We identify a new approach for quantizing the general singular QED system. •The results obtained are superior to those for the Lorentz gauge condition. •The theory presented solves dilemmas such as the nucleon spin crisis.
Trejos, Víctor M; Gil-Villegas, Alejandro
2012-05-14
Thermodynamic properties of quantum fluids are described using an extended version of the statistical associating fluid theory for potentials of variable range (SAFT-VR) that takes into account quantum corrections to the Helmholtz free energy A, based on the Wentzel-Kramers-Brillouin approximation. We present the theoretical background of this approach (SAFT-VRQ), considering two different cases depending on the continuous or discontinuous nature of the particles pair interaction. For the case of continuous potentials, we demonstrate that the standard Wigner-Kirkwood theory for quantum fluids can be derived from the de Broglie-Bohm formalism for quantum mechanics that can be incorporated within the Barker and Henderson perturbation theory for liquids in a straightforward way. When the particles interact via a discontinuous pair potential, the SAFT-VR method can be combined with the perturbation theory developed by Singh and Sinha [J. Chem. Phys. 67, 3645 (1977); and ibid. 68, 562 (1978)]. We present an analytical expression for the first-order quantum perturbation term for a square-well potential, and the theory is applied to model thermodynamic properties of hydrogen, deuterium, neon, and helium-4. Vapor-liquid equilibrium, liquid and vapor densities, isochoric and isobaric heat capacities, Joule-Thomson coefficients and inversion curves are predicted accurately with respect to experimental data. We find that quantum corrections are important for the global behavior of properties of these fluids and not only for the low-temperature regime. Predictions obtained for hydrogen compare very favorably with respect to cubic equations of state.
Wu, Wei; Wang, Jin
2013-09-28
We established a potential and flux field landscape theory to quantify the global stability and dynamics of general spatially dependent non-equilibrium deterministic and stochastic systems. We extended our potential and flux landscape theory for spatially independent non-equilibrium stochastic systems described by Fokker-Planck equations to spatially dependent stochastic systems governed by general functional Fokker-Planck equations as well as functional Kramers-Moyal equations derived from master equations. Our general theory is applied to reaction-diffusion systems. For equilibrium spatially dependent systems with detailed balance, the potential field landscape alone, defined in terms of the steady state probability distribution functional, determines the global stability and dynamics of the system. The global stability of the system is closely related to the topography of the potential field landscape in terms of the basins of attraction and barrier heights in the field configuration state space. The effective driving force of the system is generated by the functional gradient of the potential field alone. For non-equilibrium spatially dependent systems, the curl probability flux field is indispensable in breaking detailed balance and creating non-equilibrium condition for the system. A complete characterization of the non-equilibrium dynamics of the spatially dependent system requires both the potential field and the curl probability flux field. While the non-equilibrium potential field landscape attracts the system down along the functional gradient similar to an electron moving in an electric field, the non-equilibrium flux field drives the system in a curly way similar to an electron moving in a magnetic field. In the small fluctuation limit, the intrinsic potential field as the small fluctuation limit of the potential field for spatially dependent non-equilibrium systems, which is closely related to the steady state probability distribution functional, is
Gripshover, Sarah J; Markman, Ellen M
2013-08-01
In two experiments, we used a novel approach to educating young children about nutrition. Instead of teaching simple facts, we provided a rich conceptual framework that helped children understand the need to eat a variety of healthy foods. Using the insight that children's knowledge can be organized into coherent belief systems, or intuitive theories, we (a) analyzed the incipient knowledge that guides young children's reasoning about the food-body relationship, (b) identified the prerequisites that children need to conceptualize food as a source of nutrition, and (c) devised a strategy for teaching young children a coherent theory of food as a source of diverse nutrients. In these two experiments, we showed that children can learn and generalize this conceptual framework. Moreover, this learning led children to eat more vegetables at snack time. Our findings demonstrate that young children can benefit from an intervention that capitalizes on their developing intuitive theories about nutrition.
The potential of using quantum theory to build models of cognition.
Wang, Zheng; Busemeyer, Jerome R; Atmanspacher, Harald; Pothos, Emmanuel M
2013-10-01
Quantum cognition research applies abstract, mathematical principles of quantum theory to inquiries in cognitive science. It differs fundamentally from alternative speculations about quantum brain processes. This topic presents new developments within this research program. In the introduction to this topic, we try to answer three questions: Why apply quantum concepts to human cognition? How is quantum cognitive modeling different from traditional cognitive modeling? What cognitive processes have been modeled using a quantum account? In addition, a brief introduction to quantum probability theory and a concrete example is provided to illustrate how a quantum cognitive model can be developed to explain paradoxical empirical findings in psychological literature.
Beyond Compliance: Using Organizational Theory to Unleash the Potential of Assessment
ERIC Educational Resources Information Center
Haviland, Don
2014-01-01
This article illustrates how organizational theory can be used to support the development of authentic assessment practice among community college faculty, as well as guide research on implementation of assessment efforts. While many factors make implementing assessment difficult, the link between accreditation and assessment is a key element in…
NASA Technical Reports Server (NTRS)
Naiman, Irven
1945-01-01
Finite trigonometric series is fitted by harmonic analysis as an approximation function to the psi function of the Theodorsen arbitrary-airfoil potential theory. By harmonic synthesis, the corresponding conjugate trigonometric series is used as an approximation to the epsilon function. A set of coefficients of particularly simple form is obtained algebraically for direct calculation of the epsilon values from the corresponding set of psi values. Complete derivation of this process is presented.
Akemann, G; Bloch, J; Shifrin, L; Wettig, T
2008-01-25
We analyze how individual eigenvalues of the QCD Dirac operator at nonzero quark chemical potential are distributed in the complex plane. Exact and approximate analytical results for both quenched and unquenched distributions are derived from non-Hermitian random matrix theory. When comparing these to quenched lattice QCD spectra close to the origin, excellent agreement is found for zero and nonzero topology at several values of the quark chemical potential. Our analytical results are also applicable to other physical systems in the same symmetry class.
Du, Qi-Shi; Liu, Peng-Jun; Huang, Ri-Bo
2008-02-01
In this study the excess chemical potential of the integral equation theory, 3D-RISM-HNC [Q. Du, Q. Wei, J. Phys. Chem. B 107 (2003) 13463-13470], is visualized in three-dimensional form and localized at interaction sites of solute molecule. Taking the advantage of reference interaction site model (RISM), the calculation equations of chemical excess potential are reformulized according to the solute interaction sites s in molecular space. Consequently the solvation free energy is localized at every interaction site of solute molecule. For visualization of the 3D-RISM-HNC calculation results, the excess chemical potentials are described using radial and three-dimensional diagrams. It is found that the radial diagrams of the excess chemical potentials are more sensitive to the bridge functions than the radial diagrams of solvent site density distributions. The diagrams of average excess chemical potential provide useful information of solute-solvent electrostatic and van der Waals interactions. The local description of solvation free energy at active sites of solute in 3D-RISM-HNC may broaden the application scope of statistical mechanical integral equation theory in solution chemistry and life science.
Ruggenthaler, Michael; Penz, Markus; van Leeuwen, Robert
2015-05-27
In this work we review the mapping from densities to potentials in quantum mechanics, which is the basic building block of time-dependent density-functional theory and the Kohn-Sham construction. We first present detailed conditions such that a mapping from potentials to densities is defined by solving the time-dependent Schrödinger equation. We specifically discuss intricacies connected with the unboundedness of the Hamiltonian and derive the local-force equation. This equation is then used to set up an iterative sequence that determines a potential that generates a specified density via time propagation of an initial state. This fixed-point procedure needs the invertibility of a certain Sturm-Liouville problem, which we discuss for different situations. Based on these considerations we then present a discussion of the famous Runge-Gross theorem which provides a density-potential mapping for time-analytic potentials. Further we give conditions such that the general fixed-point approach is well-defined and converges under certain assumptions. Then the application of such a fixed-point procedure to lattice Hamiltonians is discussed and the numerical realization of the density-potential mapping is shown. We conclude by presenting an extension of the density-potential mapping to include vector-potentials and photons.
4U 1820-30 as a potential test of the nonsymmetric gravitational theory of Moffat
NASA Technical Reports Server (NTRS)
Krisher, Timothy P.
1987-01-01
Recent observations of the X-ray burst source 4U 1820-30 have revealed a 685 s modulation of the luminosity. How this system could provide a stringent test of the nonsymmetric gravitational theory (NGT) of Moffat (1979), provided the observed periodicity is due to orbital motion of a binary system, is discussed. The possible orbital period change predicted by general relativity may be detectable in this system.
An income-specific stable population model: theory and potential applications.
Chu, C
1988-01-01
A stable population theory is constructed where income, rather than age, takes the dominant role in the dynamics. The model's structure is based on a Becker (1960) and Willis (1973) household-utility-maximizing assumption where both the desired number of children and the optimal per-child bequest are endogenously determined. Yet, the stable population results still will apply even if the utility-maximizing hypothesis is dropped. Under weak assumptions about individual preferences and household structure, the existence of a unique stationary state which implies both a constant population growth and a stationary income distribution is formed. These 2 facts form an income-specific stable population theory that differs from Lotka's age-spectific stable population theory. It is shown that classifying people on the basis of their incomes is a promising alternative to classifying people on the basis of their ages. Theoretically, the paper extends the Becker-Willis micro-level, static fertility demand model to a macro-level, dynamic population growth structure. Empirically, it is demonstrated that the model can be applied to analyzing the relations between income distribution and population growth, average savings rate and population growth, and long-run population projections.
Sharapa, Dmitry I; Margraf, Johannes T; Hesselmann, Andreas; Clark, Timothy
2017-01-10
The self-assembly of molecular building blocks is a promising route to low-cost nanoelectronic devices. It would be very appealing to use computer-aided design to identify suitable molecules. However, molecular self-assembly is guided by weak interactions, such as dispersion, which have long been notoriously difficult to describe with quantum chemical methods. In recent years, several viable techniques have emerged, ranging from empirical dispersion corrections for DFT to fast perturbation and coupled-cluster theories. In this work, we test these methods for the dimer of the prototypical building block for nanoelectronics, C60-fullerene. Benchmark quality data is obtained from DFT-based symmetry-adapted perturbation theory (SAPT), the adiabatic-connection fluctuation dissipation (ACFD) theorem using an adiabatic LDA kernel, and domain-based local pair natural orbital (DLPNO) coupled-pair and coupled-cluster methods. These benchmarks are used to evaluate economical dispersion-corrected DFT methods, double-hybrid DFT functionals, and second-order Møller-Plesset theory. Furthermore, we provide analytical fits to the benchmark interaction curves, which can be used for a coarse-grain description of fullerene self-assembly. These analytical expressions differ significantly from those reported previously based on bulk data.
ERIC Educational Resources Information Center
Elcoro, Luis; Etxebarria, Jesus
2011-01-01
The requirement of rotational invariance for lattice potential energies is investigated. Starting from this condition, it is shown that the Cauchy relations for the elastic constants are fulfilled if the lattice potential is built from pair interactions or when the first-neighbour approximation is adopted. This is seldom recognized in widely used…
Streaming potential in porous media: 2. Theory and application to geothermal systems
NASA Astrophysics Data System (ADS)
Revil, A.; Schwaeger, H.; Cathles, L. M., III; Manhardt, P. D.
1999-09-01
Self-potential electric and magnetic anomalies are increasingly being observed associated with hydrothermal fields, volcanic activity, and subsurface water flow. Until now a formal theoretical basis for predicting streaming potential of porous materials has not been available. We develop here a model giving both the macroscopic constitutive equations and the material properties entering these equations. The material properties, like the streaming potential coupling coefficient, depend on pore fluid salinity, temperature, water and gas saturations, mean grain diameter, and porosity. Some aspects of the model are directly tested with success against laboratory data. The streaming potential increases with temperature, grain size, and gas saturation, and decreases with salinity. At the scale of geological structures the model provides an explanation for the presence of kilometer-scale dipolar self-potential anomalies in geothermal systems and volcanoes. Positive self-potential anomalies are associated with fluid discharge areas, whereas negative self-potential anomalies are associated with fluid recharge areas. Self-potential anomaly maps determined at the surface of active hydrothermal fields appear to be a powerful way of mapping the fluid recharge and discharge areas. In the case of free convection the vorticities of the convection pattern generate a magnetic field. The greater these vorticities, the greater the associated magnetic field. It follows that hydrothermal systems act as natural geobatteries because of the flow of pore fluids in the subsurface of these systems.
Higgs potential from extended Brans–Dicke theory and the time-evolution of the fundamental constants
NASA Astrophysics Data System (ADS)
Solà, Joan; Karimkhani, Elahe; Khodam-Mohammadi, A.
2017-01-01
Despite the enormous significance of the Higgs potential in the context of the standard model of electroweak interactions and in grand unified theories, its ultimate origin is fundamentally unknown and must be introduced by hand in accordance with the underlying gauge symmetry and the requirement of renormalizability. Here we propose a more physical motivation for the structure of the Higgs potential, which we derive from a generalized Brans–Dicke (BD) theory containing two interacting scalar fields. One of these fields is coupled to curvature as in the BD formulation, whereas the other is coupled to gravity both derivatively and non-derivatively through the curvature scalar and the Ricci tensor. By requiring that the cosmological solutions of the model are consistent with observations, we show that the effective scalar field potential adopts the Higgs potential form with a mildly time-evolving vacuum expectation value. This residual vacuum dynamics could be responsible for the possible time variation of the fundamental constants, and is reminiscent of former Bjorken’s ideas on the cosmological constant problem.
Rotational strength of dye-helix complexes as studied by a potential model theory
NASA Astrophysics Data System (ADS)
Kamiya, Mamoru
1988-03-01
The fundamental features of the induced optical activity in dye-helix complexes are clarified by the trap potential model. The effect of the potential depth on the induced rotational strength is explained in terms of the relative magnitudes of the wave-phase and helix-phase variations in the path of an electron moving along a restricted helix segment just like an exciton trapped around a dye intercalation site. The potential parameters have been optimized so as to reproduce the ionic strength effect upon the rotational strengths induced in proflavine-DNA intercalation complexes.
Generalized potentials for a mean-field density functional theory of a three-phase contact line
NASA Astrophysics Data System (ADS)
Lin, Chang-You; Widom, Michael; Sekerka, Robert F.
2013-07-01
We investigate generalized potentials for a mean-field density functional theory of a three-phase contact line. Compared to the symmetrical potential introduced in our previous article [Phys. Rev. EPLEEE81539-375510.1103/PhysRevE.85.011120 85, 011120 (2012)], the three minima of these potentials form a small triangle located arbitrarily within the Gibbs triangle, which is more realistic for ternary fluid systems. We multiply linear functions that vanish at edges and vertices of the small triangle, yielding potentials in the form of quartic polynomials. We find that a subset of such potentials has simple analytic far-field solutions and is a linear transformation of our original potential. By scaling, we can relate their solutions to those of our original potential. For special cases, the lengths of the sides of the small triangle are proportional to the corresponding interfacial tensions. For the case of equal interfacial tensions, we calculate a line tension that is proportional to the area of the small triangle.
NASA Astrophysics Data System (ADS)
Hahn, Y. K.
2014-12-01
The self-consistent field theory of collisions is formulated, incorporating the unique dynamics generated by the self-averaged potentials. The bound state Hartree-Fock approach is extended for the first time to scattering states, by properly resolving the principal difficulties of non-integrable continuum orbitals and imposing complex asymptotic conditions. The recently developed asymptotic source theory provides the natural theoretical basis, as the asymptotic conditions are completely transferred to the source terms and the new scattering function is made fullyintegrable. The scattering solutions can then be directly expressed in terms of bound state HF configurations, establishing the relationship between the bound and scattering state solutions. Alternatively, the integrable spin orbitals are generated by constructing the individual orbital equations that contain asymptotic sources and self-averaged potentials. However, the orbital energies are not determined by the equations, and a special channel energy fixing procedure is developed to secure the solutions. It is also shown that the variational construction of the orbital equations has intrinsic ambiguities that are generally associated with the self-consistent approach. On the other hand, when a small subset of open channels is included in the source term, the solutions are only partiallyintegrable, but the individual open channels can then be treated more simply by properly selecting the orbital energies. The configuration mixing and channel coupling are then necessary to complete the solution. The new theory improves the earlier continuum HF model.
A Heuristic Potential Theory of Electric and Magnetic Monopoles without Strings.
ERIC Educational Resources Information Center
Barker, William A.; Graziani, Frank
1978-01-01
Shows how Maxwell's equations can be obtained by starting with a relatively simple pseudoscalar and scalar potential employing only the Lorentz transformation for a four vector (or pseudovector). (GA)
Microscopic optical potential for exotic isotopes from chiral effective field theory
NASA Astrophysics Data System (ADS)
Holt, J. W.; Kaiser, N.; Miller, G. A.
2016-06-01
We compute the isospin-asymmetry dependence of microscopic optical model potentials from realistic chiral two- and three-body interactions over a range of resolution scales Λ ≃400 -500 MeV. We show that at moderate projectile energies, E =110 -200 MeV, the real isovector part of the optical potential changes sign, a phenomenon referred to as isospin inversion. We also extract the strength and energy dependence of the imaginary isovector optical potential and find no evidence for an analogous phenomenon over the range of energies, E ≤200 MeV, considered in the present work. Finally, we compute for the first time the leading (quadratic) corrections to the Lane parametrization for the isospin-asymmetry dependence of the optical potential and observe an enhanced importance at low scattering energies.
Hirvonen, J; Murtomäki, L; Kontturi, K
1998-12-04
Equations expressing the effect of the diffusion potential on the trace ion transfer across a porous charged membrane have been derived. These equations have been tested with experiments with human cadaver skin. The transfer of sotalol and salicylate was measured varying the salt (NaCl) concentration in the donor and receiver compartments. It appears that osmotic pressure and ion-exchange make a significant contribution to the flux enhancement by the diffusion potential.
Harrington, D M; Block, J H; Block, J
1987-04-01
Longitudinal data involving 106 children and their parents were used to test preschool child-rearing implications of Carl Rogers's theory of creativity-fostering environments (Rogers, 1954). Indices were developed for each parent and for each mother-father combination that reflected the degree to which the parents' child-rearing practices and interactions with their preschool children matched the recommendations implicit in Rogers's description of a creativity-fostering environment. The three indices of Rogers-prescribed child-rearing practices each correlated positively (rs = .38 to .46) and significantly (all ps less than .001) with a composite index of creative potential in early adolescence, 7 to 11 years later. Rogers-prescribed preschool child-rearing practices also emerged as significant antecedents of adolescent creative potential in regression/path analyses that held constant the influence of sex, preschool intelligence, and preschool creative potential. Theoretical and methodological aspects of the study are discussed.
NASA Technical Reports Server (NTRS)
Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.
1988-01-01
Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F+H2 yields HF+H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.
NASA Technical Reports Server (NTRS)
Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.
1989-01-01
Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F + H2 yields HF + H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.
Yao, Jie; Lesage, Anne-Cécile; Hussain, Fazle; Bodmann, Bernhard G.; Kouri, Donald J.
2014-12-15
The reversion of the Born-Neumann series of the Lippmann-Schwinger equation is one of the standard ways to solve the inverse acoustic scattering problem. One limitation of the current inversion methods based on the reversion of the Born-Neumann series is that the velocity potential should have compact support. However, this assumption cannot be satisfied in certain cases, especially in seismic inversion. Based on the idea of distorted wave scattering, we explore an inverse scattering method for velocity potentials without compact support. The strategy is to decompose the actual medium as a known single interface reference medium, which has the same asymptotic form as the actual medium and a perturbative scattering potential with compact support. After introducing the method to calculate the Green’s function for the known reference potential, the inverse scattering series and Volterra inverse scattering series are derived for the perturbative potential. Analytical and numerical examples demonstrate the feasibility and effectiveness of this method. Besides, to ensure stability of the numerical computation, the Lanczos averaging method is employed as a filter to reduce the Gibbs oscillations for the truncated discrete inverse Fourier transform of each order. Our method provides a rigorous mathematical framework for inverse acoustic scattering with a non-compact support velocity potential.
NASA Technical Reports Server (NTRS)
Bober, L. J.
1974-01-01
Incompressible potential flow theory corrected for compressibility effects, using the Lieblein-Stockman compressibility correction, was used to predict surface and flow field static pressures for a subsonic inlet at cruise conditions. The calculated internal and external surface static pressures were in good agreement with data at most conditions. The analysis was used to determine the capture stream-tube location and static-pressure distribution. Additive drag coefficients obtained from these results were consistently higher than those obtained using one-dimensional compressible flow theory. Increasing the distance between the inlet and boattail increased the cowl drag force. The effect of the boundary layer on internal and external surface static-pressure distributions was small at the design cruise condition. The analytical results may be used as an aid to data reduction and for predicting inlet mass flow, stagnation point location, and inlet additive drag.
Free-energy functionals of the electrostatic potential for Poisson-Boltzmann theory.
Jadhao, Vikram; Solis, Francisco J; de la Cruz, Monica Olvera
2013-08-01
In simulating charged systems, it is often useful to treat some ionic components of the system at the mean-field level and solve the Poisson-Boltzmann (PB) equation to get their respective density profiles. The numerically intensive task of solving the PB equation at each step of the simulation can be bypassed using variational methods that treat the electrostatic potential as a dynamic variable. But such approaches require the access to a true free-energy functional: a functional that not only provides the correct solution of the PB equation upon extremization, but also evaluates to the true free energy of the system at its minimum. Moreover, the numerical efficiency of such procedures is further enhanced if the free-energy functional is local and is expressed in terms of the electrostatic potential. Existing PB functionals of the electrostatic potential, while possessing the local structure, are not free-energy functionals. We present a variational formulation with a local free-energy functional of the potential. In addition, we also construct a nonlocal free-energy functional of the electrostatic potential. These functionals are suited for employment in simulation schemes based on the ideas of dynamical optimization.
NASA Astrophysics Data System (ADS)
Huang, Chen
2016-03-01
A key element in the density functional embedding theory (DFET) is the embedding potential. We discuss two major issues related to the embedding potential: (1) its non-uniqueness and (2) the numerical difficulty for solving for it, especially for the spin-polarized systems. To resolve the first issue, we extend DFET to finite temperature: all quantities, such as the subsystem densities and the total system's density, are calculated at a finite temperature. This is a physical extension since materials work at finite temperatures. We show that the embedding potential is strictly unique at T > 0. To resolve the second issue, we introduce an efficient iterative embedding potential solver. We discuss how to relax the magnetic moments in subsystems and how to equilibrate the chemical potentials across subsystems. The solver is robust and efficient for several non-trivial examples, in all of which good quality spin-polarized embedding potentials were obtained. We also demonstrate the solver on an extended periodic system: iron body-centered cubic (110) surface, which is related to the modeling of the heterogeneous catalysis involving iron, such as the Fischer-Tropsch and the Haber processes. This work would make it efficient and accurate to perform embedding simulations of some challenging material problems, such as the heterogeneous catalysis and the defects of complicated spin configurations in electronic materials.
Appearance of bound states in random potentials with applications to soliton theory
Derevyanko, S. A.
2011-07-15
We analyze the stochastic creation of a single bound state (BS) in a random potential with a compact support. We study both the Hermitian Schroedinger equation and non-Hermitian Zakharov-Shabat systems. These problems are of special interest in the inverse scattering method for Korteveg-de-Vries and the nonlinear Schroedinger equations since soliton solutions of these two equations correspond to the BSs of the two aforementioned linear eigenvalue problems. Analytical expressions for the average width of the potential required for the creation of the first BS are given in the approximation of delta-correlated Gaussian potential and additionally different scenarios of eigenvalue creation are discussed for the non-Hermitian case.
Cold Atoms in Non-Abelian Gauge Potentials: From the Hofstadter Moth to Lattice Gauge Theory
Osterloh, K.; Baig, M.; Santos, L.; Zoller, P.; Lewenstein, M.
2005-07-01
We demonstrate how to create artificial external non-Abelian gauge potentials acting on cold atoms in optical lattices. The method employs atoms with k internal states, and laser assisted state sensitive tunneling, described by unitary kxk matrices. The single-particle dynamics in the case of intense U(2) vector potentials lead to a generalized Hofstadter butterfly spectrum which shows a complex mothlike structure. We discuss the possibility to realize non-Abelian interferometry (Aharonov-Bohm effect) and to study many-body dynamics of ultracold matter in external lattice gauge fields.
NASA Astrophysics Data System (ADS)
Sahu, Nityananda; Khire, Subodh S.; Gadre, Shridhar R.
2015-10-01
Empirical model potentials are found to be very useful for generating most competitive minima of large water clusters, whereas correlated (e.g. second order-Møller-Plesset perturbation (MP2) theory or higher) calculations are necessary for predicting their accurate energetics and vibrational features. The present study reports the structures and energetics of (H2O)32 clusters at MP2 level using aug-cc-pvDZ basis set, starting with low-lying structures generated from model potentials. Such high-end and accurate calculations are made feasible by the cost-effective fragment-based molecular tailoring approach (MTA) in conjunction with the grafting procedure. The latter is found to yield electronic energies with a sub-millihartree accuracy with reference to their full calculation counterparts. The vibrational spectra of nine low-lying (H2O)32 isomers are obtained from the corresponding MTA-based Hessian matrix. All these low-lying isomers show almost similar spectral features, which are in fair agreement with the experiment. The experimental spectrum of (H2O)32 is thus better understood from the vibrational features of this set of very closely spaced isomers. The present case study of (H2O)32 clearly demonstrates the efficacy in obtaining accurate structures, energetics and spectra at correlated level of theory by combining model potential-based structures with fragmentation methods.
NASA Astrophysics Data System (ADS)
LeBlanc, James F.; Pacey, Philip D.
1985-11-01
Canonical variational transition state theory calculations have been performed for the reaction H+CH3→CH4 on potential energy surfaces based on ab initio calculations. Most vibrations were treated as harmonic. The resulting energy levels and partition functions were compared to empirical rules. For the two rotational degrees of freedom (χ) of CH3 which become bending vibrations in CH4, changing from a harmonic oscillator treatment to a hindered rotor treatment changed the partition functions by an order of magnitude or more for C ṡ ṡ ṡ H distances, R, greater than 0.3 nm. The variation of potential energy with R was taken as a standard Morse function, as a stiff Morse function with a variable parameter β or as a Lippincott function. The value of R for which the rate was minimum was found to vary between 0.25 and 0.5 nm, depending on the temperature and the assumed variation of potential energy with R and χ. Provided the χ bending modes were treated as hindered rotations for large values of R, the limiting values of the rate coefficients were similar to the results of experiments, of classical trajectory calculations, and of a modified version of simple collision theory.
Covariant variational approach to Yang-Mills theory: Effective potential of the Polyakov loop
NASA Astrophysics Data System (ADS)
Quandt, M.; Reinhardt, H.
2016-09-01
We compute the effective action of the Polyakov loop in S U (2 ) and S U (3 ) Yang-Mills theory using a previously developed covariant variational approach. The formalism is extended to background gauge and it is shown how to relate the low-order Green's functions to the ones in Landau gauge studied earlier. The renormalization procedure is discussed. The self-consistent effective action is derived and evaluated using the numerical solution of the gap equation. We find a clear signal for a deconfinement phase transition at finite temperatures, which is second order for S U (2 ) and first order for S U (3 ). The critical temperatures obtained are in reasonable agreement with high-precision lattice data.
Bassett, Danielle S; Mattar, Marcelo G
2017-04-01
Humans adapt their behavior to their external environment in a process often facilitated by learning. Efforts to describe learning empirically can be complemented by quantitative theories that map changes in neurophysiology to changes in behavior. In this review we highlight recent advances in network science that offer a sets of tools and a general perspective that may be particularly useful in understanding types of learning that are supported by distributed neural circuits. We describe recent applications of these tools to neuroimaging data that provide unique insights into adaptive neural processes, the attainment of knowledge, and the acquisition of new skills, forming a network neuroscience of human learning. While promising, the tools have yet to be linked to the well-formulated models of behavior that are commonly utilized in cognitive psychology. We argue that continued progress will require the explicit marriage of network approaches to neuroimaging data and quantitative models of behavior.
Some potential contributions of reinforcement and consumer-demand theory to reducing cocaine use.
Higgins, S T
1996-01-01
Cocaine abuse remains a daunting United States public health problem. Recreational cocaine use is decreasing, but regular use indicative of dependence is stable or increasing. Treatment interventions are often characterized by high rates of early attrition and continued drug use and involve only a small proportion of cocaine users. Hence, more effective and expanded strategies for motivating individuals to forgo or reduce cocaine use are needed. This commentary has a two-part purpose: (a) to underscore the fundamental role of reinforcement in the genesis and maintenance of cocaine use and (b) to illustrate how that knowledge in combination with consumer-demand theory might be translated into effective strategies for reducing cocaine use.
Hahn, Y.K.
2014-12-15
The self-consistent field theory of collisions is formulated, incorporating the unique dynamics generated by the self-averaged potentials. The bound state Hartree–Fock approach is extended for the first time to scattering states, by properly resolving the principal difficulties of non-integrable continuum orbitals and imposing complex asymptotic conditions. The recently developed asymptotic source theory provides the natural theoretical basis, as the asymptotic conditions are completely transferred to the source terms and the new scattering function is made fullyintegrable. The scattering solutions can then be directly expressed in terms of bound state HF configurations, establishing the relationship between the bound and scattering state solutions. Alternatively, the integrable spin orbitals are generated by constructing the individual orbital equations that contain asymptotic sources and self-averaged potentials. However, the orbital energies are not determined by the equations, and a special channel energy fixing procedure is developed to secure the solutions. It is also shown that the variational construction of the orbital equations has intrinsic ambiguities that are generally associated with the self-consistent approach. On the other hand, when a small subset of open channels is included in the source term, the solutions are only partiallyintegrable, but the individual open channels can then be treated more simply by properly selecting the orbital energies. The configuration mixing and channel coupling are then necessary to complete the solution. The new theory improves the earlier continuum HF model. - Highlights: • First extension of HF to scattering states, with proper asymptotic conditions. • Orbital equations with asymptotic sources and integrable orbital solutions. • Construction of self-averaged potentials, and orbital energy fixing. • Channel coupling and configuration mixing, involving the new orbitals. • Critical evaluation of the
Technology Transfer Automated Retrieval System (TEKTRAN)
New cellobiose Phi-H/Si-H maps are rapidly generated using a mixed basis set DFT method, found to achieve a high level of confidence while reducing computer resources dramatically. Relaxed iso-potential maps are made for different conformational states of cellobiose, showing how glycosidic bond dihe...
Intelligence and Complexity of the Averaged Evoked Potential: An Attentional Theory.
ERIC Educational Resources Information Center
Bates, Tim; And Others
1995-01-01
A study measuring average evoked potentials in 21 college students finds that intelligence test scores correlate significantly with the difference between string length in attended and nonattended conditions, a finding that suggests that previous inconsistencies in reporting string length-intelligence correlations may have resulted from confound…
NASA Astrophysics Data System (ADS)
Haruyama, Jun; Suzuki, Takahiro; Hu, Chunping; Watanabe, Kazuyuki
2012-01-01
We present a simple and computationally efficient method to calculate excited-state nuclear forces on adiabatic potential-energy surfaces (APES) from linear-response time-dependent density-functional theory within a real-space framework. The Casida ansatz, which has been validated for computing first-order nonadiabatic couplings in previous studies, was applied to the calculation of the excited-state forces. Our method is validated by the consistency of results in the lower excited states, which reproduce well those obtained by the numerical derivative of each APES. We emphasize the usefulness of this technique by demonstrating the excited-state molecular-dynamics simulation.
Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel
2015-01-01
The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron–photon interactions in terms of effective Kohn–Sham potentials. In this work, we numerically construct the exact electron–photon Kohn–Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light–matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account. PMID:26627715
Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel
2015-12-15
The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account.
Eich, F. G.; Hellgren, Maria
2014-12-14
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.
Reynisson, Jóhannes; Stiborová, Marie; Martínek, Václav; Gamboa da Costa, Gonçalo; Phillips, David H; Arlt, Volker M
2008-10-01
The mutagenic activity of nine substituted nitrobenzanthrone (NBA) derivatives was recently established in the Ames assay and ranged from near inactivity to extremely high mutagenic activity (Takamura-Enya et al. 2006: Mutagenesis 21:399-404). Using thermochemical and molecular modeling techniques, the activation pathway of these NBA derivatives, namely 1-nitro-, 2-nitro-, 3-nitro-, 9-nitro-, 11-nitro-, 1,9-dinitro-, 3,9-dinitro-, 3,11-dinitro-, and 3,9,11-trinitrobenzanthrone, and the formation of the corresponding aryl-nitrenium ions, were investigated using density functional theory calculations. The calculated properties of the NBA derivatives were systematically compared with their bacterial mutagenic potency. Accommodation of the ligand substrates into the binding pocket of the bacterial nitroreductases was not sterically inhibited for the NBAs. Moreover, electron affinities, water elimination energies, esterification, and solvolysis energies did not reveal any possible links with the observed mutagenic potency of the NBAs. However, a strong negative linear correlation was found when the relative energies of the nitrenium ions of the mono and disubstituted NBAs were plotted against the logarithm of the mutagenic potency of the NBAs found in the different Salmonella typhimurium strains. Therefore, our data clearly indicate that the stability of the nitrenium ions is one critical determinant of the mutagenic potency of NBAs in Salmonella tester strains.
Accioly, Antonio; Dias, Marco
2004-11-15
The problem of computing the effective nonrelativistic potential U{sub D} for the interaction of charged-scalar bosons, within the context of D-dimensional electromagnetism with a cutoff, is reduced to quadratures. It is shown that U{sub 3} cannot bind a pair of identical charged-scalar bosons; nevertheless, numerical calculations indicate that boson-boson bound states do exist in the framework of three-dimensional higher-derivative electromagnetism augmented by a topological Chern-Simons term.
Rotating ring-disk electrode with dual dynamic potential control: theory and practice.
Vesztergom, Soma; Barankai, Norbert; Kovács, Noémi; Ujvári, Mária; Wandlowski, Thomas; Láng, Győző G
2014-01-01
Using the LabVIEW™ graphical programming language designed by National Instruments®, a digital simulation model has been developed in order to describe electrochemical processes occurring at rotating ring-disk electrodes. The model allows for taking into consideration independent potential control of the two working electrodes, homogeneous electrode reactions, as well as spatial inhomogeneities of the working electrode surfaces. The main programming concepts, as well as the operation of the simulation software is presented. Several test simulations have been carried out in order to evaluate the accuracy of the calculations.
Determination of the oxidation potentials of organic benzene derivatives: theory and experiment
NASA Astrophysics Data System (ADS)
Han, Young-Kyu; Jung, Jaehoon; Cho, Jeong-Ju; Kim, Hyeong-Jin
2003-01-01
We have calculated the IP, Δ Ge, and Eox values for 10 mono-substituted benzene molecules and compared them with experimental values obtained by linear sweep voltammetry. The Eox values were evaluated using the density functional method and thermodynamic cycles. The relative oxidation potentials are in close agreement with experimental values, while the UB3LYP/6-31+G(d) approach shows the absolute Eox values to be lower by about 0.9 V. Consideration of bulk solvent effects is important to fully describe the experimental variation in Eox. The HOMO, NBO, and Wiberg bond index were analyzed to investigate the changes when moving from neutral to cationic molecules.
Applications of control theory to the dynamics and propagation of cardiac action potentials.
Muñoz, Laura M; Stockton, Jonathan F; Otani, Niels F
2010-09-01
Sudden cardiac arrest is a widespread cause of death in the industrialized world. Most cases of sudden cardiac arrest are due to ventricular fibrillation (VF), a lethal cardiac arrhythmia. Electrophysiological abnormalities such as alternans (a beat-to-beat alternation in action potential duration) and conduction block have been suspected to contribute to the onset of VF. This study focuses on the use of control-systems techniques to analyze and design methods for suppressing these precursor factors. Control-systems tools, specifically controllability analysis and Lyapunov stability methods, were applied to a two-variable Karma model of the action-potential (AP) dynamics of a single cell, to analyze the effectiveness of strategies for suppressing AP abnormalities. State-feedback-integral (SFI) control was then applied to a Purkinje fiber simulated with the Karma model, where only one stimulating electrode was used to affect the system. SFI control converted both discordant alternans and 2:1 conduction block back toward more normal patterns, over a wider range of fiber lengths and pacing intervals compared with a Pyragas-type chaos controller. The advantages conferred by using feedback from multiple locations in the fiber, and using integral (i.e., memory) terms in the controller, are discussed.
Applications of Control Theory to the Dynamics and Propagation of Cardiac Action Potentials
Muñoz, Laura M.; Stockton, Jonathan F.; Otani, Niels F.
2011-01-01
Sudden cardiac arrest is a widespread cause of death in the industrialized world. Most cases of sudden cardiac arrest are due to ventricular fibrillation (VF), a lethal cardiac arrhythmia. Electrophysiological abnormalities such as alternans (a beat-to-beat alternation in action potential duration) and conduction block have been suspected to contribute to the onset of VF. This study focuses on the use of control-systems techniques to analyze and design methods for suppressing these precursor factors. Control-systems tools, specifically controllability analysis and Lyapunov stability methods, were applied to a two-variable Karma model of the action-potential (AP) dynamics of a single cell, to analyze the effectiveness of strategies for suppressing AP abnormalities. State-feedback-integral (SFI) control was then applied to a Purkinje fiber simulated with the Karma model, where only one stimulating electrode was used to affect the system. SFI control converted both discordant alternans and 2:1 conduction block back toward more normal patterns, over a wider range of fiber lengths and pacing intervals compared with a Pyragas-type chaos controller. The advantages conferred by using feedback from multiple locations in the fiber, and using integral (i.e., memory) terms in the controller, are discussed. PMID:20407833
M-theory potential from the G 2 Hitchin functional in superspace
NASA Astrophysics Data System (ADS)
Becker, Katrin; Becker, Melanie; Guha, Sunny; Linch, William D.; Robbins, Daniel
2016-12-01
We embed the component fields of eleven-dimensional supergravity into a superspace of the form X × Y where X is the standard 4D, N = 1 superspace and Y is a smooth 7-manifold. The eleven-dimensional 3-form gives rise to a tensor hierarchy of superfields gauged by the diffeomorphisms of Y . It contains a natural candidate for a G 2 structure on Y , and being a complex of superforms, defines a superspace Chern-Simons invariant. Adding to this a natural generalization of the Riemannian volume on X × Y and freezing the (superspin- {3/2} and 1) supergravity fields on X, we obtain an approximation to the eleven-dimensional supergravity action that suffices to compute the scalar potential. In this approximation the action is the sum of the superspace Chern-Simons term and a super-space generalization of the Hitchin functional for Y as a G 2-structure manifold. Integrating out auxiliary fields, we obtain the conditions for unbroken supersymmetry and the scalar potential. The latter reproduces the Einstein-Hilbert term on Y in a form due to Bryant.
NASA Astrophysics Data System (ADS)
Andersen, Jens O.; Haque, Najmul; Mustafa, Munshi G.; Strickland, Michael
2016-03-01
In a previous paper [N. Haque et al., J. High Energy Phys. 05 (2014) 27], we calculated the three-loop thermodynamic potential of QCD at finite temperature T and quark chemical potentials μq using the hard-thermal-loop perturbation theory (HTLpt) reorganization of finite temperature and density QCD. The result allows us to study the thermodynamics of QCD at finite temperature and finite baryon, strangeness, and isospin chemical potentials μB, μS, and μI. We calculate the pressure at nonzero μB and μI with μS=0 , and the energy density, the entropy density, the trace anomaly, and the speed of sound at nonzero μI with μB=μS=0 . The second- and fourth-order isospin susceptibilities are calculated at μB=μS=μI=0 . Our results can be directly compared to lattice QCD without Taylor expansions around μq=0 since QCD has no sign problem at μB=μS=0 and finite isospin chemical potential μI.
Kramers theory in the relaxation dynamics of a tilted asymmetric periodic potential.
Monnai, Takaaki; Sugita, Ayumu; Nakamura, Katsuhiro
2007-09-01
We investigate the low-temperature relaxation dynamics toward a nonequilibrium steady state in a tilted asymmetric periodic potential based on the WKB analysis and the numerical diagonalization of the Fokker-Planck operator. Due to the tilting, the Fokker-Planck operator, and thus the Schrödinger operator associated with it, are non-Hermitian. Therefore, we evaluate the decay rate based on the WKB analysis both for real- and complex-valued eigenvalues. In the tilting range where the double-humped barrier exists, the decay rate is shown to obey a law which is a subtle nonequilibrium extension of the so-called Kramers escape rate. The decay rate for the single-humped barrier case is analyzed as well. The large tilting regime where the barriers no longer exist is also investigated.
Reaction-diffusion theory in the presence of an attractive harmonic potential.
Spendier, K; Sugaya, S; Kenkre, V M
2013-12-01
Problems involving the capture of a moving entity by a trap occur in a variety of physical situations, the moving entity being an electron, an excitation, an atom, a molecule, a biological object such as a receptor cluster, a cell, or even an animal such as a mouse carrying an epidemic. Theoretical considerations have almost always assumed that the particle motion is translationally invariant. We study here the case when that assumption is relaxed, in that the particle is additionally subjected to a harmonic potential. This tethering to a center modifies the reaction-diffusion phenomenon. Using a Smoluchowski equation to describe the system, we carry out a study which is explicit in one dimension but can be easily extended for arbitrary dimensions. Interesting features emerge depending on the relative location of the trap, the attractive center, and the initial placement of the diffusing particle.
Potential flow theory and operation guide for the panel code PMARC
NASA Technical Reports Server (NTRS)
Ashby, Dale L.; Dudley, Michael R.; Iguchi, Steve K.; Browne, Lindsey; Katz, Joseph
1991-01-01
The theoretical basis for PMARC, a low-order potential-flow panel code for modeling complex three-dimensional geometries, is outlined. Several of the advanced features currently included in the code, such as internal flow modeling, a simple jet model, and a time-stepping wake model, are discussed in some detail. The code is written using adjustable size arrays so that it can be easily redimensioned for the size problem being solved and the computer hardware being used. An overview of the program input is presented, with a detailed description of the input available in the appendices. Finally, PMARC results for a generic wing/body configuration are compared with experimental data to demonstrate the accuracy of the code. The input file for this test case is given in the appendices.
Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks
Zuev, Dmitry; Jagau, Thomas-C.; Krylov, Anna I.; Bravaya, Ksenia B.; Epifanovsky, Evgeny; Shao, Yihan; Sundstrom, Eric; Head-Gordon, Martin
2014-07-14
A production-level implementation of equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) for electron attachment and excitation energies augmented by a complex absorbing potential (CAP) is presented. The new method enables the treatment of metastable states within the EOM-CC formalism in a similar manner as bound states. The numeric performance of the method and the sensitivity of resonance positions and lifetimes to the CAP parameters and the choice of one-electron basis set are investigated. A protocol for studying molecular shape resonances based on the use of standard basis sets and a universal criterion for choosing the CAP parameters are presented. Our results for a variety of π{sup *} shape resonances of small to medium-size molecules demonstrate that CAP-augmented EOM-CCSD is competitive relative to other theoretical approaches for the treatment of resonances and is often able to reproduce experimental results.
NASA Astrophysics Data System (ADS)
Feuerbacher, Sven; Sommerfeld, Thomas; Santra, Robin; Cederbaum, Lorenz S.
2003-04-01
In continuation of Paper I of this work we describe a practical application of the combination of complex absorbing potentials (CAPs) with Green's functions. We use a new approach for calculation of energies and lifetimes of temporary anions, which emerge, e.g., from elastic scattering of electrons from closed-shell targets. This new method is able to treat the continuum and correlation effects simultaneously and reduces the problem to the diagonalization of a number of relatively small, complex symmetric matrices. The efficiency of the proposed method is demonstrated and its dependence on basis set and parameters characterizing the CAP is investigated using the 2Πg resonance state of N2- as an example. We also present the first correlated ab initio calculation of energies and lifetimes of resonances in elastic electron scattering from the organic molecule chlorobenzene. Our results for both examples are in good agreement with existing experimental values and other theoretical calculations. Possible future developments are discussed.
NASA Astrophysics Data System (ADS)
Gloor, Guy J.; Jackson, George; Blas, Felipe J.; del Río, Elvira Martín; de Miguel, Enrique
2004-12-01
A Helmholtz free energy density functional is developed to describe the vapor-liquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials of variable range (SAFT-VR) for the homogenous fluid [A. Gil-Villegas, A. Galindo, P. J. Whitehead, S. J. Mills, G. Jackson, and A. N. Burgess, J. Chem. Phys. 106, 4168 (1997)]. A standard perturbative density functional theory (DFT) is constructed by partitioning the free energy density into a reference term (which incorporates all of the short-range interactions, and is treated locally) and an attractive perturbation (which incorporates the long-range dispersion interactions). In our previous work [F. J. Blas, E. Martı´n del Rı´o, E. de Miguel, and G. Jackson, Mol. Phys. 99, 1851 (2001); G. J. Gloor, F. J. Blas, E. Martı´n del Rı´o, E. de Miguel, and G. Jackson, Fluid Phase Equil. 194, 521 (2002)] we used a mean-field version of the theory (SAFT-HS) in which the pair correlations were neglected in the attractive term. This provides only a qualitative description of the vapor-liquid interface, due to the inadequate mean-field treatment of the vapor-liquid equilibria. Two different approaches are used to include the correlations in the attractive term: in the first, the free energy of the homogeneous fluid is partitioned such that the effect of correlations are incorporated in the local reference term; in the second, a density averaged correlation function is incorporated into the perturbative term in a similar way to that proposed by Toxvaerd [S. Toxvaerd, J. Chem. Phys. 64, 2863 (1976)]. The latter is found to provide the most accurate description of the vapor-liquid surface tension on comparison with new simulation data for a square-well fluid of variable range. The SAFT-VR DFT is used to examine the effect of molecular chain length and association on the surface tension. Different association schemes (dimerization, straight and
Potential Flow Theory and Operation Guide for the Panel Code PMARC. Version 14
NASA Technical Reports Server (NTRS)
Ashby, Dale L.
1999-01-01
The theoretical basis for PMARC, a low-order panel code for modeling complex three-dimensional bodies, in potential flow, is outlined. PMARC can be run on a wide variety of computer platforms, including desktop machines, workstations, and supercomputers. Execution times for PMARC vary tremendously depending on the computer resources used, but typically range from several minutes for simple or moderately complex cases to several hours for very large complex cases. Several of the advanced features currently included in the code, such as internal flow modeling, boundary layer analysis, and time-dependent flow analysis, including problems involving relative motion, are discussed in some detail. The code is written in Fortran77, using adjustable-size arrays so that it can be easily redimensioned to match problem requirements and computer hardware constraints. An overview of the program input is presented. A detailed description of the input parameters is provided in the appendices. PMARC results for several test cases are presented along with analytic or experimental data, where available. The input files for these test cases are given in the appendices. PMARC currently supports plotfile output formats for several commercially available graphics packages. The supported graphics packages are Plot3D, Tecplot, and PmarcViewer.
UAV path planning using artificial potential field method updated by optimal control theory
NASA Astrophysics Data System (ADS)
Chen, Yong-bo; Luo, Guan-chen; Mei, Yue-song; Yu, Jian-qiao; Su, Xiao-long
2016-04-01
The unmanned aerial vehicle (UAV) path planning problem is an important assignment in the UAV mission planning. Based on the artificial potential field (APF) UAV path planning method, it is reconstructed into the constrained optimisation problem by introducing an additional control force. The constrained optimisation problem is translated into the unconstrained optimisation problem with the help of slack variables in this paper. The functional optimisation method is applied to reform this problem into an optimal control problem. The whole transformation process is deduced in detail, based on a discrete UAV dynamic model. Then, the path planning problem is solved with the help of the optimal control method. The path following process based on the six degrees of freedom simulation model of the quadrotor helicopters is introduced to verify the practicability of this method. Finally, the simulation results show that the improved method is more effective in planning path. In the planning space, the length of the calculated path is shorter and smoother than that using traditional APF method. In addition, the improved method can solve the dead point problem effectively.
Extension of the quasistatic far-wing line shape theory to multicomponent anisotropic potentials
NASA Technical Reports Server (NTRS)
Ma, Q.; Tipping, R. H.
1994-01-01
The formalism developed previously for the calculation of the far-wing line shape function and the corresponding absorption coefficient using a single-component anisotropic interaction term and the binary collision and quasistatic approximations is generalized to multicomponent anisotropic potential functions. Explicit expressions are presented for several common cases, including the long-range dipole-dipole plus dipole-quadrupole interaction and a linear molecule interacting with a perturber atom. After determining the multicomponent functional representation for the interaction between the CO2 and Ar from previously published data, we calculate the theoretical line shape function and the corresponding absorption due to the nu(sub 3) band of CO2 in the frequency range 2400-2580 cm(exp -1) and compare our results with previous calculations carried out using a single-component anisotropic interaction, and with the results obtained assuming Lorentzian line shapes. The principal uncertainties in the present results, possible refinements of the theoretical formalism, and the applicability to other systems are discussed briefly.
Microscopic theory of dissipation for slowly time-dependent mean field potentials
NASA Astrophysics Data System (ADS)
Aleshin, V. P.
2005-10-01
We study the dissipation rate Q˙ in systems of nucleons bound by a slowly time-dependent mean-field potential and slightly interacting between themselves. Starting from the many-body linear response formula we evaluate an expression for Q˙ in terms of the pure shell-model quantities and the nucleon-nucleon collision rate Γ. The application of the classical sum rule leads then to an expression for Q˙ in terms of the classical-path integral with the weighting function including Γ. For vanishing Γ this expression reduces to the Koonin-Randrup Knudsen-gas formula. For simplified Skyrme interactions the classical approximation for the Γ itself is obtained. In leptodermous systems the classical-path expression for Q˙ decomposes into the wall formula and the multiple-reflection term owing to incomplete randomization of particle motion between consecutive encounters with the boundary. The mean-free path and temperature dependence of dissipation is analyzed for small-amplitude distortions of spherical cavities.
Zhou, Shiqi
2010-09-09
Local self-consistent Ornstein-Zernike (OZ) integral equation theory (IET) provides a rapid and easy route for obtaining independently thermodynamic and structural information for a single state point. Because of neglect of information of neighboring state points in determining a self-consistent adjustable parameter performance of the local self-consistent OZ IET is somewhat vulnerable and worthy of intensive investigation. For this reason, we have performed Monte Carlo simulations to obtain thermodynamic and structural properties of fluid with a generalized Lennard-Jones potential, and the present simulation results are employed to verify the quality of a local version of a recently developed global self-consistent OZ IET and a local expression for computation of excess chemical potential directly from the structural functions of the state point of interest. Comprehensive comparison and analysis demonstrate the following (i) the present local self-consistent OZ IET performs quite well for calculation of pressure and excess internal energy; (ii) using the same structural functions from the present local self-consistent OZ IET, the previously derived local expression by the present author has by and large the same accuracy in calculating the excess chemical potential as an exact virial formula for the pressure; (iii) although the excellent performance exhibited for the above thermodynamic quantities persists to very low temperature and very short-ranged potential and remains even in the liquid-solid coexistence region, the excess Helmholtz free energy calculated from the pressure and excess chemical potential shows evident inaccuracy for a density-temperature combination deep in the liquid-solid coexistence region, and this makes it necessary to derive a local formulation for the excess free energy.
Al-Abadi, Alaa M; Shahid, Shamsuddin
2015-09-01
In this study, index of entropy and catastrophe theory methods were used for demarcating groundwater potential in an arid region using weighted linear combination techniques in geographical information system (GIS) environment. A case study from Badra area in the eastern part of central of Iraq was analyzed and discussed. Six factors believed to have influence on groundwater occurrence namely elevation, slope, aquifer transmissivity and storativity, soil, and distance to fault were prepared as raster thematic layers to facility integration into GIS environment. The factors were chosen based on the availability of data and local conditions of the study area. Both techniques were used for computing weights and assigning ranks vital for applying weighted linear combination approach. The results of application of both modes indicated that the most influential groundwater occurrence factors were slope and elevation. The other factors have relatively smaller values of weights implying that these factors have a minor role in groundwater occurrence conditions. The groundwater potential index (GPI) values for both models were classified using natural break classification scheme into five categories: very low, low, moderate, high, and very high. For validation of generated GPI, the relative operating characteristic (ROC) curves were used. According to the obtained area under the curve, the catastrophe model with 78 % prediction accuracy was found to perform better than entropy model with 77 % prediction accuracy. The overall results indicated that both models have good capability for predicting groundwater potential zones.
Zuo, Pingbing; Zhang, Ming; Rassoul, Hamid K.
2013-10-03
The focused transport theory is appropriate to describe the injection and acceleration of low-energy particles at shocks as an extension of diffusive shock acceleration (DSA). In this investigation, we aim to characterize the role of cross-shock potential (CSP) originated in the charge separation across the shock ramp on pickup ion (PUI) acceleration at various types of shocks with a focused transport model. The simulation results of energy spectrum and spatial density distribution for the cases with and without CSP added in the model are compared. With sufficient acceleration time, the focused transport acceleration finally falls into the DSA regime withmore » the power-law spectral index equal to the solution of the DSA theory. The CSP can affect the shape of the spectrum segment at lower energies, but it does not change the spectral index of the final power-law spectrum at high energies. It is found that the CSP controls the injection efficiency which is the fraction of PUIs reaching the DSA regime. A stronger CSP jump results in a dramatically improved injection efficiency. Our simulation results also show that the injection efficiency of PUIs is mass-dependent, which is lower for species with a higher mass. Additionally, the CSP is able to enhance the particle reflection upstream to produce a stronger intensity spike at the shock front. Lastly, we conclude that the CSP is a non-negligible factor that affects the dynamics of PUIs at shocks.« less
Frew, Paula M; Archibald, Matthew; Martinez, Nina; del Rio, Carlos; Mulligan, Mark J
2007-01-01
The HIV/AIDS pandemic continues to challenge the African American community with disproportionate rates of infection, particularly among young women ages 25 to 34 years. Development of a preventive HIV vaccine may bring a substantial turning point in this health crisis. Engagement of the African American community is necessary to improve awareness of the effort and favorably influence attitudes and referent norms. The Theory of Reasoned Action (TRA) may be a useful framework for exploration of community engagement outcomes including future attendance, community mobilization, and study participation. Within the context of HIV vaccine outreach, we conducted a cross-sectional survey in early 2007 with 175 African-American adults (>/= 18 years). Confirmatory factor analysis and structural equation modeling were performed and the findings support the potential of the model in understanding behavioral intentions toward HIV vaccine research.
Potential theory method for 3D crack and contact problems of multi-field coupled media: a survey.
Chen, Wei-qiu; Ding, Hao-jiang
2004-09-01
This paper presents an overview of the recent progress of potential theory method in the analysis of mixed boundary value problems mainly stemming from three-dimensional crack or contact problems of multi-field coupled media. This method was used to derive a series of exact three dimensional solutions which should be of great theoretical significance because most of them usually cannot be derived by other methods such as the transform method and the trial-and-error method. Further, many solutions are obtained in terms of elementary functions that enable us to treat more complicated problems easily. It is pointed out here that the method is usually only applicable to media characterizing transverse isotropy, from which, however, the results for the isotropic case can be readily obtained.
Frew, Paula M.; Archibald, Matthew; Martinez, Nina; del Rio, Carlos; Mulligan, Mark J.
2009-01-01
The HIV/AIDS pandemic continues to challenge the African American community with disproportionate rates of infection, particularly among young women ages 25 to 34 years. Development of a preventive HIV vaccine may bring a substantial turning point in this health crisis. Engagement of the African American community is necessary to improve awareness of the effort and favorably influence attitudes and referent norms. The Theory of Reasoned Action (TRA) may be a useful framework for exploration of community engagement outcomes including future attendance, community mobilization, and study participation. Within the context of HIV vaccine outreach, we conducted a cross-sectional survey in early 2007 with 175 African-American adults (≥ 18 years). Confirmatory factor analysis and structural equation modeling were performed and the findings support the potential of the model in understanding behavioral intentions toward HIV vaccine research. PMID:20686675
Kranczioch, Cornelia; Zich, Catharina; Schierholz, Irina; Sterr, Annette
2014-01-01
Studying the brain in its natural state remains a major challenge for neuroscience. Solving this challenge would not only enable the refinement of cognitive theory, but also provide a better understanding of cognitive function in the type of complex and unpredictable situations that constitute daily life, and which are often disturbed in clinical populations. With mobile EEG, researchers now have access to a tool that can help address these issues. In this paper we present an overview of technical advancements in mobile EEG systems and associated analysis tools, and explore the benefits of this new technology. Using the example of motor imagery (MI) we will examine the translational potential of MI-based neurofeedback training for neurological rehabilitation and applied research.
Coe, Joshua D; Sewell, Thomas D; Shaw, M Sam
2009-08-21
An optimized variant of the nested Markov chain Monte Carlo [n(MC)(2)] method [J. Chem. Phys. 130, 164104 (2009)] is applied to fluid N(2). In this implementation of n(MC)(2), isothermal-isobaric (NPT) ensemble sampling on the basis of a pair potential (the "reference" system) is used to enhance the efficiency of sampling based on Perdew-Burke-Ernzerhof density functional theory with a 6-31G(*) basis set (PBE6-31G(*), the "full" system). A long sequence of Monte Carlo steps taken in the reference system is converted into a trial step taken in the full system; for a good choice of reference potential, these trial steps have a high probability of acceptance. Using decorrelated samples drawn from the reference distribution, the pressure and temperature of the full system are varied such that its distribution overlaps maximally with that of the reference system. Optimized pressures and temperatures then serve as input parameters for n(MC)(2) sampling of dense fluid N(2) over a wide range of thermodynamic conditions. The simulation results are combined to construct the Hugoniot of nitrogen fluid, yielding predictions in excellent agreement with experiment.
Wu, Wei; Wang, Jin
2014-09-14
We have established a general non-equilibrium thermodynamic formalism consistently applicable to both spatially homogeneous and, more importantly, spatially inhomogeneous systems, governed by the Langevin and Fokker-Planck stochastic dynamics with multiple state transition mechanisms, using the potential-flux landscape framework as a bridge connecting stochastic dynamics with non-equilibrium thermodynamics. A set of non-equilibrium thermodynamic equations, quantifying the relations of the non-equilibrium entropy, entropy flow, entropy production, and other thermodynamic quantities, together with their specific expressions, is constructed from a set of dynamical decomposition equations associated with the potential-flux landscape framework. The flux velocity plays a pivotal role on both the dynamic and thermodynamic levels. On the dynamic level, it represents a dynamic force breaking detailed balance, entailing the dynamical decomposition equations. On the thermodynamic level, it represents a thermodynamic force generating entropy production, manifested in the non-equilibrium thermodynamic equations. The Ornstein-Uhlenbeck process and more specific examples, the spatial stochastic neuronal model, in particular, are studied to test and illustrate the general theory. This theoretical framework is particularly suitable to study the non-equilibrium (thermo)dynamics of spatially inhomogeneous systems abundant in nature. This paper is the second of a series.
Wu, Wei; Wang, Jin
2014-09-14
We have established a general non-equilibrium thermodynamic formalism consistently applicable to both spatially homogeneous and, more importantly, spatially inhomogeneous systems, governed by the Langevin and Fokker-Planck stochastic dynamics with multiple state transition mechanisms, using the potential-flux landscape framework as a bridge connecting stochastic dynamics with non-equilibrium thermodynamics. A set of non-equilibrium thermodynamic equations, quantifying the relations of the non-equilibrium entropy, entropy flow, entropy production, and other thermodynamic quantities, together with their specific expressions, is constructed from a set of dynamical decomposition equations associated with the potential-flux landscape framework. The flux velocity plays a pivotal role on both the dynamic and thermodynamic levels. On the dynamic level, it represents a dynamic force breaking detailed balance, entailing the dynamical decomposition equations. On the thermodynamic level, it represents a thermodynamic force generating entropy production, manifested in the non-equilibrium thermodynamic equations. The Ornstein-Uhlenbeck process and more specific examples, the spatial stochastic neuronal model, in particular, are studied to test and illustrate the general theory. This theoretical framework is particularly suitable to study the non-equilibrium (thermo)dynamics of spatially inhomogeneous systems abundant in nature. This paper is the second of a series.
Sun, Y Y; Kim, Yong-Hyun; Lee, Kyuho; Zhang, S B
2008-10-21
Density functional theory (DFT) in the commonly used local density or generalized gradient approximation fails to describe van der Waals (vdW) interactions that are vital to organic, biological, and other molecular systems. Here, we propose a simple, efficient, yet accurate local atomic potential (LAP) approach, named DFT+LAP, for including vdW interactions in the framework of DFT. The LAPs for H, C, N, and O are generated by fitting the DFT+LAP potential energy curves of small molecule dimers to those obtained from coupled cluster calculations with single, double, and perturbatively treated triple excitations, CCSD(T). Excellent transferability of the LAPs is demonstrated by remarkable agreement with the JSCH-2005 benchmark database [P. Jurecka et al. Phys. Chem. Chem. Phys. 8, 1985 (2006)], which provides the interaction energies of CCSD(T) quality for 165 vdW and hydrogen-bonded complexes. For over 100 vdW dominant complexes in this database, our DFT+LAP calculations give a mean absolute deviation from the benchmark results less than 0.5 kcal/mol. The DFT+LAP approach involves no extra computational cost other than standard DFT calculations and no modification of existing DFT codes, which enables straightforward quantum simulations, such as ab initio molecular dynamics, on biomolecular systems, as well as on other organic systems.
Gravitational collapse in Husain space-time for Brans-Dicke gravity theory with power-law potential
NASA Astrophysics Data System (ADS)
Rudra, Prabir; Biswas, Ritabrata; Debnath, Ujjal
2014-12-01
The motive of this work is to study gravitational collapse in Husain space-time in Brans-Dicke gravity theory. Among many scalar-tensor theories of gravity, Brans-Dicke is the simplest and the impact of it can be regulated by two parameters associated with it, namely, the Brans-Dicke parameter, ω, and the potential-scalar field dependency parameter n respectively. V. Husain's work on exact solution for null fluid collapse in 1996 has influenced many authors to follow his way to find the end-state of the homogeneous/inhomogeneous dust cloud. Vaidya's metric is used all over to follow the nature of future outgoing radial null geodesics. Detecting whether the central singularity is naked or wrapped by an event horizon, by the existence of future directed radial null geodesic emitted in past from the singularity is the basic objective. To point out the existence of positive trajectory tangent solution, both particular parametric cases (through tabular forms) and wide range contouring process have been applied. Precisely, perfect fluid's EoS satisfies a wide range of phenomena: from dust to exotic fluid like dark energy. We have used the EoS parameter k to determine the end state of collapse in different cosmological era. Our main target is to check low ω (more deviations from Einstein gravity-more Brans Dicke effect) and negative k zones. This particularly throws light on the nature of the end-state of collapse in accelerated expansion in Brans Dicke gravity. It is seen that for positive values of EoS parameter k, the collapse results in a black hole, whereas for negative values of k, naked singularity is the only outcome. It is also to be noted that "low ω" leads to the possibility of getting more naked singularities even for a non-accelerating universe.
Gravitational Collapse in Husain space-time for Brans-Dicke Gravity Theory with Power-law Potential.
NASA Astrophysics Data System (ADS)
Rudra, Prabir
2016-07-01
The motive of this work is to study gravitational collapse in Husain space-time in Brans-Dicke gravity theory. Among many scalar-tensor theories of gravity, Brans-Dicke is the simplest and the impact of it can be regulated by two parameters associated with it, namely, the Brans-Dicke parameter, ω, and the potential-scalar field dependency parameter 'n' respectively. V. Husain's work on exact solution for null fluid collapse in 1996 has influenced many authors to follow his way to find the end-state of the homogeneous/inhomogeneous dust cloud. Vaidya's metric is used all over to follow the nature of future outgoing radial null geodesics. Detecting whether the central singularity is naked or wrapped by an event horizon, by the existence of future directed radial null geodesic emitted in past from the singularity is the basic objective. To point out the existence of positive trajectory tangent solution, both particular parametric cases(through tabular forms) and wide range contouring process have been applied. Precisely, perfect fluid's equation of state satisfies a wide range of phenomena : from dust to exotic fluid like dark energy. We have used the equation of state parameter 'k' to determine the end state of collapse in different cosmological era. Our main target is to check low ω (more deviations from Einstein gravity-more Brans Dicke effect) and negative 'k' zones. This particularly throws light on the nature of the end-state of collapse in accelerated expansion in Brans Dicke gravity. It is seen that for positive values of EoS parameter 'k', the collapse results in a black hole, whereas for negative values of 'k', naked singularity is the only outcome. It is also to be noted that "low ω" leads to the possibility of getting more naked singularities even for a non-accelerating universe.
NASA Astrophysics Data System (ADS)
Champel, Thierry; Florens, Serge
2010-07-01
We study theoretically the energy and spatially resolved local density of states (LDoS) in graphene at high perpendicular magnetic field. For this purpose, we extend from the Schrödinger to the Dirac case a semicoherent-state Green’s-function formalism, devised to obtain in a quantitative way the lifting of the Landau-level degeneracy in the presence of smooth confinement and smooth disordered potentials. Our general technique, which rigorously describes quantum-mechanical motion in a magnetic field beyond the semiclassical guiding center picture of vanishing magnetic length (both for the ordinary two-dimensional electron gas and graphene), is connected to the deformation (Weyl) quantization theory in phase space developed in mathematical physics. For generic quadratic potentials of either scalar (i.e., electrostatic) or mass (i.e., associated with coupling to the substrate) types, we exactly solve the regime of large magnetic field (yet at finite magnetic length, formally, this amounts to considering an infinite Fermi velocity) where Landau-level mixing becomes negligible. Hence, we obtain a closed-form expression for the graphene Green’s function in this regime, providing analytically the discrete energy spectra for both cases of scalar and mass parabolic confinement. Furthermore, the coherent-state representation is shown to display a hierarchy of local energy scales ordered by powers of the magnetic length and successive spatial derivatives of the local potential, which allows one to devise controlled approximation schemes at finite temperature for arbitrary and possibly disordered potential landscapes. As an application, we derive general analytical nonperturbative expressions for the LDoS, which may serve as a good starting point for interpreting experimental studies. For instance, we are able to account for many puzzling features of the LDoS recently observed by high magnetic field scanning tunneling spectroscopy experiments on graphene, such as a
NASA Astrophysics Data System (ADS)
Bardhan, Jaydeep P.; Knepley, Matthew G.
2012-01-01
We present two open-source (BSD) implementations of ellipsoidal harmonic expansions for solving problems of potential theory using separation of variables. Ellipsoidal harmonics are used surprisingly infrequently, considering their substantial value for problems ranging in scale from molecules to the entire solar system. In this paper, we suggest two possible reasons for the paucity relative to spherical harmonics. The first is essentially historical—ellipsoidal harmonics developed during the late 19th century and early 20th, when it was found that only the lowest-order harmonics are expressible in closed form. Each higher-order term requires the solution of an eigenvalue problem, and tedious manual computation seems to have discouraged applications and theoretical studies. The second explanation is practical: even with modern computers and accurate eigenvalue algorithms, expansions in ellipsoidal harmonics are significantly more challenging to compute than those in Cartesian or spherical coordinates. The present implementations reduce the 'barrier to entry' by providing an easy and free way for the community to begin using ellipsoidal harmonics in actual research. We demonstrate our implementation using the specific and physiologically crucial problem of how charged proteins interact with their environment, and ask: what other analytical tools await re-discovery in an era of inexpensive computation?
A Hückel source-sink-potential theory of Pauli spin blockade in molecular electronic devices
NASA Astrophysics Data System (ADS)
Pickup, Barry T.; Fowler, Patrick W.; Sciriha, Irene
2016-11-01
This paper shows how to include Pauli (exclusion principle) effects within a treatment of ballistic molecular conduction that uses the tight-binding Hückel Hamiltonian and the source-sink-potential (SSP) method. We take into account the many-electron ground-state of the molecule and show that we can discuss ballistic conduction for a specific molecular device in terms of four structural polynomials. In the standard one-electron picture, these are characteristic polynomials of vertex-deleted graphs, with spectral representations in terms of molecular-orbital eigenvectors and eigenvalues. In a more realistic many-electron picture, the spectral representation of each polynomial is retained but projected into the manifold of unoccupied spin-orbitals. Crucially, this projection preserves interlacing properties. With this simple reformulation, selection rules for device transmission, expressions for overall transmission, and partition of transmission into bond currents can all be mapped onto the formalism previously developed. Inclusion of Pauli spin blockade, in the absence of external perturbations, has a generic effect (suppression of transmission at energies below the Fermi level) and specific effects at anti-bonding energies, which can be understood using our previous classification of inert and active shells. The theory predicts the intriguing phenomenon of Pauli perfect reflection whereby, once a critical electron count is reached, some electronic states of devices can give total reflection of electrons at all energies.
Yu, Yang-Xin; Wu, Jianzhong; Gao, Guang-Hua
2004-04-15
A density-functional theory is proposed to describe the density profiles of small ions around an isolated colloidal particle in the framework of the restricted primitive model where the small ions have uniform size and the solvent is represented by a dielectric continuum. The excess Helmholtz energy functional is derived from a modified fundamental measure theory for the hard-sphere repulsion and a quadratic functional Taylor expansion for the electrostatic interactions. The theoretical predictions are in good agreement with the results from Monte Carlo simulations and from previous investigations using integral-equation theory for the ionic density profiles and the zeta potentials of spherical particles at a variety of solution conditions. Like the integral-equation approaches, the density-functional theory is able to capture the oscillatory density profiles of small ions and the charge inversion (overcharging) phenomena for particles with elevated charge density. In particular, our density-functional theory predicts the formation of a second counterion layer near the surface of highly charged spherical particle. Conversely, the nonlinear Poisson-Boltzmann theory and its variations are unable to represent the oscillatory behavior of small ion distributions and charge inversion. Finally, our density-functional theory predicts charge inversion even in a 1:1 electrolyte solution as long as the salt concentration is sufficiently high.
Wang, Min; Ma, Haifen
2016-08-01
It has been suggested that Paired box gene (PAX)2 is activated by estradiol via estrogen receptor (ER)α in breast and endometrial cancer. The expression of PAX2 was restricted to ovarian serous tumors and only one case was positive in borderline mucinous tumor in our previous study. In the present study, immunohistochemistry was performed to assess the expression of ERα in 58 cases of ovarian serous tumors, including 30 serous cystadenomas, 16 borderline serous cystadenomas, 12 serous carcinomas and 67 cases of ovarian mucinous tumors, including 29 mucinous cystadenoma, 23 borderline mucinous cystadenoma and 15 mucinous carcinoma, which were the same specimens with detection of PAX2 expression. The results demonstrated that ERα was expressed in 10% (3/30) of serous cystadenomas, 62.5% (10/16) borderline serous cystadenomas and 66.7% (8/12) serous carcinomas. The expression of ERα in borderline serous cystadenomas and serous carcinomas were significantly higher compared with that in serous cystadenomas (P<0.01). ERα was detected in 3.4% (1/29) mucinous cystadenoma, 26.1% (6/23) borderline mucinous cystadenoma and only 6.7% (1/15) mucinous carcinoma. Furthermore, a scatter plot of the expression of PAX2 and ERα revealed a linear correlation between them in ovarian serous tumors (P<0.0001). With few positive results, no correlation was determined in ovarian mucinous tumors. It was demonstrated that PAX2 is associated with ERα in ovarian serous tumors, and this may become a potential theory basis for targeted therapy for ovarian serous tumors. Further research is required to determine how PAX2 and ERα work together, and the role of targeted therapy in ovarian serous tumors.
NASA Astrophysics Data System (ADS)
Giner, Beatriz; Bandrés, Isabel; Carmen López, M.; Lafuente, Carlos; Galindo, Amparo
2007-10-01
A study of the phase equilibrium (experimental and modeled) of mixtures formed by a cyclic ether and haloalkanes has been derived. Experimental data for the isothermal vapor liquid equilibrium of mixtures formed by tetrahydrofuran and tetrahydropyran and isomeric chlorobutanes at temperatures of 298.15, 313.15, and 328.15K are presented. Experimental results have been discussed in terms of both molecular characteristics of pure compounds and potential intermolecular interaction between them using thermodynamic information of the mixtures obtained earlier. The statistical associating fluid theory for potential of variable range (SAFT-VR) approach together with standard combining rules without adjustable parameters has been used to model the phase equilibrium. Good agreement between experiment and the prediction is found with such a model. Mean absolute deviations for pressures are of the order of 1kPa, while less than 0.013mole fraction for vapor phase compositions. In order to improve the results obtained, a new modeling has been carried out by introducing a unique transferable parameter kij, which modifies the strength of the dispersion interaction between unlike components in the mixtures, and is valid for all the studied mixtures being not temperature or pressure dependent. This parameter together with the SAFT-VR approach provides a description of the vapor-liquid equilibrium of the mixtures that is in excellent agreement with the experimental data for most cases. The absolute deviations are of the order of 0.005mole fraction for vapor phase compositions and less than 0.3kPa for pressure, excepting for mixtures containing 2-chloro-2-methylpropane which deviations for pressure are larger. Results obtained in this work in the modeling of the phase equilibrium with the SAFT-VR equation of state have been compared to the ones obtained in a previous study when the approach was used to model similar mixtures with clear differences in the thermodynamic behavior. We
Carver, Charles S
2005-01-01
A behavioral dimension of impulse versus constraint has long been observed by personality psychologists. This article begins by reviewing processes underlying this dimension from the perspectives of several personality theories. Some cases of constraint reflect inhibition due to anxiety, but some theories suggest other roots for constraint. Theories from developmental psychology accommodate both possibilities by positing 2 sorts of control over action. These modes of influence strongly resemble those predicated in some personality theories and also 2 modes of function that are asserted by some cognitive and social psychological theories. Several further literatures are considered, to which 2-mode models seem to contribute meaningfully. The article closes by addressing questions raised by these ideas, including whether the issue of impulse versus constraint applies to avoidance as well as to approach.
Howarth, Caroline; Foster, Juliet; Dorrer, Nike
2004-03-01
This article seeks to demonstrate the importance of developing a dialogue between social representations theory and community approaches to researching issues of health. We show how we have used the theory within our own research to ground our findings at the level of community. The article is divided into three sections: the recognition of competing systems of knowledge; the role of representations in maintaining stigmatizing practices; and the impact of representations on identities. Each section is illustrated with material drawn from Foster's research on mental illness and Dorrer's research on women's representations of healthy eating. We conclude by arguing that, while social representations theory is a valuable tool for community-based health research, the theory would benefit from developing a more participatory methodology.
NASA Astrophysics Data System (ADS)
Zaghloul, Mofreh R.; Bourham, Mohamed A.; Doster, J. Michael
2000-04-01
An exact analytical expression for the energy-averaged electron-ion momentum transport cross section in the Born approximation and Debye-Hückel exponentially screened potential has been derived and compared with the formulae given by other authors. A quantitative comparison between cut-off theory and quantum mechanical perturbation theory has been presented. Based on results from the Born approximation and Spitzer's formula, a new approximate formula for the quantum Coulomb logarithm has been derived and shown to be more accurate than previous expressions.
NASA Astrophysics Data System (ADS)
Zaghloul, Mofreh R.; Bourham, Mohamed A.; Doster, J. Michael
2000-02-01
An exact analytical expression for the energy-averaged electron-ion momentum transport cross section in the Born approximation and Debye-Hückel exponentially screened potential has been derived and compared with the formulae given by other authors. A quantitative comparison between cut-off theory and quantum mechanical perturbation theory has been presented. Based on results from the Born approximation and Spitzer's formula, a new approximate formula for the quantum Coulomb logarithm has been derived and shown to be more accurate than previous expressions.
NASA Astrophysics Data System (ADS)
Chubb, Scott
2009-03-01
Considerable confusion occurred from a speculative conjecture that Talbot Chubb and I suggested in 1989, concerning the potential role of conventional energy band theory in the ``cold fusion'' claims, suggested by Fleischmann and Pons.ootnotetextDavid Lindley, Nature 344, 375 (1990).. Two important reasons for this are related to: 1. Misconceptions, about what was taking place in the experiments, and 2. Limitations of conventional energy band theory. In particular, Talbot Chubb and I proposed the idea that deuterium nuclei (deuterons) could occupy energy band states or have overlap with these kinds of states with ``unforeseen'' consequences, including, the possibility of nuclear fusion. Conventional energy band theory has limitations, associated with the underlying quantum mechanics. Talbot Chubb and I have investigated an important problem, relating to extending conventional energy band theory, as it applies to infinitely-repeating ordered crystals, to finite crystal lattices, where energy band theory can be re-expressed more precisely through resonant or nearly-resonant effects and the ``conventional'' Coulomb Barrier problem of fusion can be replaced by a considerably richer problem.
ERIC Educational Resources Information Center
Corazon, Sus S.; Schilhab, Theresa S. S.; Stigsdotter, Ulrika K.
2011-01-01
This paper theoretically examines the interplay between cognition and bodily involvement in relation to nature-based therapy and proposes implications for practice. With support from theory within embodied cognition and neuroscientific studies, it is argued that explicit learning is actively supported by bodily involvement with the environment.…
NASA Technical Reports Server (NTRS)
Hesse, Michael; Birn, Joachim; Schindler, Karl
1990-01-01
A self-consistent two-fluid theory that includes the magnetic field and shear patterns is developed to model stationary electrostatic structures with field-aligned potential drops. Shear flow is also included in the theory since this seems to be a prominent feature of the structures of interest. In addition, Ohmic dissipation, a Hall term, and pressure gradients in a generalized Ohm's law, modified for cases without quasi-neutrality, are included. In the analytic theory, the electrostatic force is balanced by field-aligned pressure gradients (i.e., thermal effects in the direction of the magnetic field) and by pressure gradients and magnetic stresses in the perpendicular direction. Within this theory, simple examples of applications are presented to demonstrate the kind of solutions resulting from the model. The results show how the effects of charge separation and shear in the magnetic field and the velocity can be combined to form self-consistent structures such as are found to exist above the aurora, suggested also in association with solar flares.
Levi, Michele; Steinhoff, Jan E-mail: jan.steinhoff@aei.mpg.de
2016-01-01
The next-to-next-to-leading order spin-squared interaction potential for generic compact binaries is derived for the first time via the effective field theory for gravitating spinning objects in the post-Newtonian scheme. The spin-squared sector is an intricate one, as it requires the consideration of the point particle action beyond minimal coupling, and mainly involves the spin-squared worldline couplings, which are quite complex, compared to the worldline couplings from the minimal coupling part of the action. This sector also involves the linear in spin couplings, as we go up in the nonlinearity of the interaction, and in the loop order. Hence, there is an excessive increase in the number of Feynman diagrams, of which more are higher loop ones. We provide all the Feynman diagrams and their values. The beneficial ''nonrelativistic gravitational'' fields are employed in the computation. This spin-squared correction, which enters at the fourth post-Newtonian order for rapidly rotating compact objects, completes the conservative sector up to the fourth post-Newtonian accuracy. The robustness of the effective field theory for gravitating spinning objects is shown here once again, as demonstrated in a recent series of papers by the authors, which obtained all spin dependent sectors, required up to the fourth post-Newtonian accuracy. The effective field theory of spinning objects allows to directly obtain the equations of motion, and the Hamiltonians, and these will be derived for the potential obtained here in a forthcoming paper.
NASA Astrophysics Data System (ADS)
Arefi, Mohammad; Zenkour, Ashraf M.
2016-11-01
Strain gradient theory is used to study free vibration, wave propagation and tension analyses of a sandwich micro/nano rod made of piezoelectric materials under electric potential. The structure is resting on a Pasternak’s foundation medium. Love’s rod model is used for derivation of displacement field. The piezoelectric face sheets are subjected to two-dimensional electric potential including an applied voltage at top of plate and a cosine term along the thickness direction. Hamilton’s principle is used to derive governing equations of motion in terms of axial displacement and electric potential. Three distinct behaviors of the present problem including free vibration, wave propagation and tension analyses are performed. Some important numerical results are presented in detail to capture the effect of materials length scales and applied voltage on the different behaviors of microrod.
Dolenšek, Jurij; Špelič, Denis; Skelin Klemen, Maša; Žalik, Borut; Gosak, Marko; Slak Rupnik, Marjan; Stožer, Andraž
2015-01-01
Beta cells in the pancreatic islets of Langerhans are precise biological sensors for glucose and play a central role in balancing the organism between catabolic and anabolic needs. A hallmark of the beta cell response to glucose are oscillatory changes of membrane potential that are tightly coupled with oscillatory changes in intracellular calcium concentration which, in turn, elicit oscillations of insulin secretion. Both membrane potential and calcium changes spread from one beta cell to the other in a wave-like manner. In order to assess the properties of the abovementioned responses to physiological and pathological stimuli, the main challenge remains how to effectively measure membrane potential and calcium changes at the same time with high spatial and temporal resolution, and also in as many cells as possible. To date, the most wide-spread approach has employed the electrophysiological patch-clamp method to monitor membrane potential changes. Inherently, this technique has many advantages, such as a direct contact with the cell and a high temporal resolution. However, it allows one to assess information from a single cell only. In some instances, this technique has been used in conjunction with CCD camera-based imaging, offering the opportunity to simultaneously monitor membrane potential and calcium changes, but not in the same cells and not with a reliable cellular or subcellular spatial resolution. Recently, a novel family of highly-sensitive membrane potential reporter dyes in combination with high temporal and spatial confocal calcium imaging allows for simultaneously detecting membrane potential and calcium changes in many cells at a time. Since the signals yielded from both types of reporter dyes are inherently noisy, we have developed complex methods of data denoising that permit for visualization and pixel-wise analysis of signals. Combining the experimental approach of high-resolution imaging with the advanced analysis of noisy data enables novel
Dolenšek, Jurij; Špelič, Denis; Klemen, Maša Skelin; Žalik, Borut; Gosak, Marko; Rupnik, Marjan Slak; Stožer, Andraž
2015-10-28
Beta cells in the pancreatic islets of Langerhans are precise biological sensors for glucose and play a central role in balancing the organism between catabolic and anabolic needs. A hallmark of the beta cell response to glucose are oscillatory changes of membrane potential that are tightly coupled with oscillatory changes in intracellular calcium concentration which, in turn, elicit oscillations of insulin secretion. Both membrane potential and calcium changes spread from one beta cell to the other in a wave-like manner. In order to assess the properties of the abovementioned responses to physiological and pathological stimuli, the main challenge remains how to effectively measure membrane potential and calcium changes at the same time with high spatial and temporal resolution, and also in as many cells as possible. To date, the most wide-spread approach has employed the electrophysiological patch-clamp method to monitor membrane potential changes. Inherently, this technique has many advantages, such as a direct contact with the cell and a high temporal resolution. However, it allows one to assess information from a single cell only. In some instances, this technique has been used in conjunction with CCD camera-based imaging, offering the opportunity to simultaneously monitor membrane potential and calcium changes, but not in the same cells and not with a reliable cellular or subcellular spatial resolution. Recently, a novel family of highly-sensitive membrane potential reporter dyes in combination with high temporal and spatial confocal calcium imaging allows for simultaneously detecting membrane potential and calcium changes in many cells at a time. Since the signals yielded from both types of reporter dyes are inherently noisy, we have developed complex methods of data denoising that permit for visualization and pixel-wise analysis of signals. Combining the experimental approach of high-resolution imaging with the advanced analysis of noisy data enables novel
Jursic, B.S.
1996-12-31
Up to four ionization potentials of elements from the second-row of the periodic table were computed using the ab initio (HF, MP2, MP3, MP4, QCISD, GI, G2, and G2MP2) and DFT (B3LY, B3P86, B3PW91, XALPHA, HFS, HFB, BLYP, BP86, BPW91, BVWN, XAPLY, XAP86, XAPW91, XAVWN, SLYR SP86, SPW91 and SVWN) methods. In all of the calculations, the large 6-311++G(3df,3pd) gaussian type of basis set was used. The computed values were compared with the experimental results and suitability of the ab initio and DFF methods were discussed, in regard to reproducing the experimental data. From the computed ionization potentials of the second-row elements, it can be concluded that the HF ab initio computation is not capable of reproducing the experimental results. The computed ionization potentials are too low. However, by using the ab initio methods that include electron correlation, the computed IPs are becoming much closer to the experimental values. In all cases, with the exception of the first ionization potential for oxygen, the G2 computation result produces ionization potentials that are indistinguishable from the experimental results.
NASA Astrophysics Data System (ADS)
Curtright, Thomas
2002-07-01
New features are described for models with multi-particle area-dependent potentials, in any number of dimensions. The corresponding many-body field theories are investigated for classical configurations. Some explicit solutions are given, and some conjectures are made about chaos in such field theories.
NASA Technical Reports Server (NTRS)
Baumeister, K. J.; Majjigi, R. K.
1979-01-01
A finite element velocity potential program was developed to study acoustic wave propagation in complex geometries. For irrotational flows, relatively low sound frequencies, and plane wave input, the finite element solutions showed significant effects of inlet curvature and flow gradients on the attenuation of a given acoustic liner in a realistic variable area turbofan inlet. The velocity potential approach can not be used to estimate the effects of rotational flow on acoustic propagation, since the potential acoustic disturbances propagate at the speed of the media in sheared flow. Approaches are discussed that are being considered for extending the finite element solution to include the far field, as well as the internal portion of the duct. A new matrix partitioning approach is presented that can be incorporated in previously developed programs to allow the finite element calculation to be marched into the far field. The partitioning approach provided a large reduction in computer storage and running times.
Technology Transfer Automated Retrieval System (TEKTRAN)
The administration of primaquine (PQ), an essential drug for treatment and radical cure of malaria, can lead to methemoglobin formation and life-threatening hemolysis for glucose-6-phosphate dehydrogenase deficient patients. The ionization potential (IP, a quantitative measure of the ability to lose...
1948-01-01
campo ad origin; (a) a natural origin in the chanr,% of water velocity and (b) aa artificial origin in the change of interelectrode potential resulting...correction, E is the vectorial volt- age produced by the cross product of v the water motion vector and H the magnetic field vector. Under present
NASA Astrophysics Data System (ADS)
Śmiga, Szymon; Franck, Odile; Mussard, Bastien; Buksztel, Adam; Grabowski, Ireneusz; Luppi, Eleonora; Toulouse, Julien
2016-10-01
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression including the second-order Møller-Plesset correlation contribution. We have implemented a one-parameter version of this OEP-based self-consistent DH scheme using the BLYP density-functional approximation and compared it to the corresponding non-self-consistent DH scheme for calculations on a few closed-shell atoms and molecules. While the OEP-based self-consistency does not provide any improvement for the calculations of ground-state total energies and ionization potentials, it does improve the accuracy of electron affinities and restores the meaning of the LUMO orbital energy as being connected to a neutral excitation energy. Moreover, the OEP-based self-consistent DH scheme provides reasonably accurate exchange-correlation potentials and correlated densities.
ERIC Educational Resources Information Center
Turkay, Selen; Hoffman, Daniel; Kinzer, Charles K.; Chantes, Pantiphar; Vicari, Christopher
2014-01-01
Researchers have argued that an effort should be made to raise teachers' and parents' awareness of the potentially positive educational benefits of playing video games (e.g., see Baek, 2008). One part of this effort should be to increase understanding of how video games can be situated within teachers' existing goals and knowledge…
Rooman, Marianne; Wintjens, René
2013-01-01
DNA is subject to oxidative damage due to radiation or by-products of cellular metabolism, thereby creating electron holes that migrate along the DNA stacks. A systematic computational analysis of the dependence of the electronic properties of nucleobase stacks on sequence and conformation was performed here, on the basis of single- and double-stranded homo-nucleobase stacks of 1–10 bases or 1–8 base pairs in standard A-, B-, and Z-conformation. First, several levels of theory were tested for calculating the vertical ionization potentials of individual nucleobases; the M06-2X/6-31G* hybrid density functional theory method was selected by comparison with experimental data. Next, the vertical ionization potential, and the Mulliken charge and spin density distributions were calculated and considered on all nucleobase stacks. We found that (1) the ionization potential decreases with the number of bases, the lowest being reached by Gua≡Cyt tracts; (2) the association of two single strands into a double-stranded tract lowers the ionization potential significantly (3) differences in ionization potential due to sequence variation are roughly three times larger than those due to conformational modifications. The charge and spin density distributions were found (1) to be located toward the 5′-end for single-stranded Gua-stacks and toward the 3′-end for Cyt-stacks and basically delocalized over all bases for Ade- and Thy-stacks; (2) the association into double-stranded tracts empties the Cyt- and Thy-strands of most of the charge and all the spin density and concentrates them on the Gua- and Ade-strands. The possible biological implications of these results for transcription are discussed. PMID:23582046
Kazachenko, Sergey; Bulusu, Satya; Thakkar, Ajit J
2013-06-14
Putative global minima are reported for methanol clusters (CH3OH)n with n ≤ 15. The predictions are based on global optimization of three intermolecular potential energy models followed by local optimization and single-point energy calculations using two variants of dispersion-corrected density functional theory. Recurring structural motifs include folded and/or twisted rings, folded rings with a short branch, and stacked rings. Many of the larger structures are stabilized by weak C-H···O bonds.
Rahmati, Omid; Melesse, Assefa M
2016-10-15
Effective management and sustainable development of groundwater resources of arid and semi-arid environments require monitoring of groundwater quality and quantity. The aim of this paper is to develop a reasonable methodological framework for producing the suitability map for drinking water through the geographic information system, remote sensing and field surveys of the Andimeshk-Dezful, Khozestan province, Iran as a semi-arid region. This study investigated the delineation of groundwater potential zone based on Dempster-Shafer (DS) theory of evidence and evaluate its applicability for groundwater potentiality mapping. The study also analyzed the spatial distribution of groundwater nitrate concentration; and produced the suitability map for drinking water. The study has been carried out with the following steps: i) creation of maps of groundwater conditioning factors; ii) assessment of groundwater occurrence characteristics; iii) creation of groundwater potentiality map (GPM) and model validation; iv) collection and chemical analysis of water samples; v) assessment of groundwater nitrate pollution; and vi) creation of groundwater potentiality and quality map. The performance of the DS was also evaluated using the receiver operating characteristic (ROC) curve method and pumping test data to ensure its generalization ability, which eventually, the GPM showed 87.76% accuracy. The detailed analysis of groundwater potentiality and quality revealed that the 'non acceptable' areas covers an area of about 1479km(2) (60%). The study will provide significant information for groundwater management and exploitation in areas where groundwater is a major source of water and its exploration is critical to support drinking water need.
NASA Astrophysics Data System (ADS)
Los, Victor F.; Los, Nicholas V.
2016-04-01
The exact expressions for an energy-dependent Green function (resolvent), space-time propagator and time-dependent solution for the wave function Ψ(r, t) of a particle moving in the presence of an asymmetric rectangular well/barrier potential are obtained. It is done by applying to this problem the multiple scattering theory (MST), which is different from previous such approaches by using the localized at the potential jumps effective potentials responsible for transmission through and reflection from the considered rectangular potential. This approach (alternative to the path-integral one) enables considering these processes from a particle (rather than a wave) point of view. The solution for the wave function describes these quantum phenomena as a function of time and is related to the fundamental issues (such as measuring time) of quantum mechanics. It is presented in terms of integrals of elementary functions and is a sum of the forward- and backward-moving components of the wave packet. The relative contribution of these components and their interference as well as of the potential asymmetry to the probability density |Ψ(x, t)|2 and particle dwell time is considered and numerically visualized for narrow and broad energy (momentum) distributions of the initial Gaussian wave packet. It is shown that in the case of a broad initial wave packet, the quantum mechanical counterintuitive effect of the influence of the backward-moving components on the considered quantities becomes significant.
NASA Technical Reports Server (NTRS)
Olson, L. E.; Dvorak, F. A.
1975-01-01
The viscous subsonic flow past two-dimensional and infinite-span swept multi-component airfoils is studied theoretically and experimentally. The computerized analysis is based on iteratively coupled boundary layer and potential flow analysis. The method, which is restricted to flows with only slight separation, gives surface pressure distribution, chordwise and spanwise boundary layer characteristics, lift, drag, and pitching moment for airfoil configurations with up to four elements. Merging confluent boundary layers are treated. Theoretical predictions are compared with an exact theoretical potential flow solution and with experimental measures made in the Ames 40- by 80-Foot Wind Tunnel for both two-dimensional and infinite-span swept wing configurations. Section lift characteristics are accurately predicted for zero and moderate sweep angles where flow separation effects are negligible.
NASA Technical Reports Server (NTRS)
Smith, J. R.
1969-01-01
Electron work functions, surface potentials, and electron number density distributions and electric fields in the surface region of 26 metals were calculated from first principles within the free electron model. Calculation proceeded from an expression of the total energy as a functional of the electron number density, including exchange and correlation energies, as well as a first inhomogeneity term. The self-consistent solution was obtained via a variational procedure. Surface barriers were due principally to many-body effects; dipole barriers were small only for some alkali metals, becoming quite large for the transition metals. Surface energies were inadequately described by this model, which neglects atomistic effects. Reasonable results were obtained for electron work functions and surface potential characteristics, maximum electron densities varying by a factor of over 60.
Baloïtcha, Ezinvi; Balint-Kurti, Gabriel G
2005-07-01
Ab initio potential energy and transition dipole moment surfaces are presented for the five lowest singlet even symmetry electronic states of ozone. The surfaces are calculated using the complete active space self consistent field method followed by contracted multireference configuration interaction (MRCI) calculations. A slightly reduced augmented correlation consistent valence triple-zeta orbital basis set is used. The ground and excited state energies of the molecule have been computed at 9282 separate nuclear geometries. Cuts through the potential energy surfaces, which pass through the geometry of the minimum of the ground electronic state, show several closely avoided crossings. Close examination, and higher level calculations, very strongly suggests that some of these seemingly avoided crossings are in fact associated with non-symmetry related conical intersections. Diabatic potential energy and transition dipole moment surfaces are created from the computed ab initio adiabatic MRCI energies and transition dipole moments. The transition dipole moment connecting the ground electronic state to the diabatic B state surface is by far the strongest. Vibrational-rotational wavefunctions and energies are computed using the ground electronic state. The energy level separations compare well with experimentally determined values. The ground vibrational state wavefunction is then used, together with the diabatic B<--X transition dipole moment surface, to form an initial wavepacket. The analysis of the time-dependent quantum dynamics of this wavepacket provides the total and partial photodissociation cross sections for the system. Both the total absorption cross section and the predicted product quantum state distributions compare well with experimental observations. A discussion is also given as to how the observed alternation in product diatom rotational state populations might be explained.
NASA Technical Reports Server (NTRS)
Pineda, Evan J.; Waas, Anthony M.
2011-01-01
A thermodynamically-based work potential theory for modeling progressive damage and failure in fiber-reinforced laminates is presented. The current, multiple-internal state variable (ISV) formulation, enhanced Schapery theory (EST), utilizes separate ISVs for modeling the effects of damage and failure. Damage is considered to be the effect of any structural changes in a material that manifest as pre-peak non-linearity in the stress versus strain response. Conversely, failure is taken to be the effect of the evolution of any mechanisms that results in post-peak strain softening. It is assumed that matrix microdamage is the dominant damage mechanism in continuous fiber-reinforced polymer matrix laminates, and its evolution is controlled with a single ISV. Three additional ISVs are introduced to account for failure due to mode I transverse cracking, mode II transverse cracking, and mode I axial failure. Typically, failure evolution (i.e., post-peak strain softening) results in pathologically mesh dependent solutions within a finite element method (FEM) setting. Therefore, consistent character element lengths are introduced into the formulation of the evolution of the three failure ISVs. Using the stationarity of the total work potential with respect to each ISV, a set of thermodynamically consistent evolution equations for the ISVs is derived. The theory is implemented into commercial FEM software. Objectivity of total energy dissipated during the failure process, with regards to refinements in the FEM mesh, is demonstrated. The model is also verified against experimental results from two laminated, T800/3900-2 panels containing a central notch and different fiber-orientation stacking sequences. Global load versus displacement, global load versus local strain gage data, and macroscopic failure paths obtained from the models are compared to the experiments.
NASA Technical Reports Server (NTRS)
Pineda, Evan J.; Waas, Anthony M.
2012-01-01
A thermodynamically-based work potential theory for modeling progressive damage and failure in fiber-reinforced laminates is presented. The current, multiple-internal state variable (ISV) formulation, enhanced Schapery theory (EST), utilizes separate ISVs for modeling the effects of damage and failure. Damage is considered to be the effect of any structural changes in a material that manifest as pre-peak non-linearity in the stress versus strain response. Conversely, failure is taken to be the effect of the evolution of any mechanisms that results in post-peak strain softening. It is assumed that matrix microdamage is the dominant damage mechanism in continuous fiber-reinforced polymer matrix laminates, and its evolution is controlled with a single ISV. Three additional ISVs are introduced to account for failure due to mode I transverse cracking, mode II transverse cracking, and mode I axial failure. Typically, failure evolution (i.e., post-peak strain softening) results in pathologically mesh dependent solutions within a finite element method (FEM) setting. Therefore, consistent character element lengths are introduced into the formulation of the evolution of the three failure ISVs. Using the stationarity of the total work potential with respect to each ISV, a set of thermodynamically consistent evolution equations for the ISVs is derived. The theory is implemented into commercial FEM software. Objectivity of total energy dissipated during the failure process, with regards to refinements in the FEM mesh, is demonstrated. The model is also verified against experimental results from two laminated, T800/3900-2 panels containing a central notch and different fiber-orientation stacking sequences. Global load versus displacement, global load versus local strain gage data, and macroscopic failure paths obtained from the models are compared to the experiments.
NASA Astrophysics Data System (ADS)
Chen, Shunyun; Liu, Peixun; Liu, Liqiang; Ma, Jin
2016-06-01
Experimental studies have confirmed that temperature is notably affected by rock deformation; therefore, change in crustal stress should be indicated by measurable changes in bedrock temperature. In this work, we investigated the possibility that the bedrock temperature might be used to explore the state of crustal stress. In situ measurement of bedrock temperature at three stations from 2011 to 2013 was used as the basis for the theoretical analysis of this approach. We began with theoretical analyses of temperature response to change in crustal stress, and of the effect of heat conduction. This allowed distinction between temperature changes produced by crustal stress (stress temperature) from temperature changes caused by conduction from the land surface (conduction temperature). Stress temperature has two properties (synchronous response and a high-frequency feature) that allow it to be distinguished from conduction temperature. The in situ measurements confirmed that apparently synchronous changes in the stress temperature of the bedrock occur and that there exist obvious short-term components of the in situ bedrock temperature, which agrees with theory. On 20 April 2013, an earthquake occurred 95 km away from the stations, fortuitously providing a case study by which to verify our method for obtaining the state of crustal stress using temperature. The results indicated that the level of local or regional seismic activity, representing the level of stress adjustment, largely accords with the stress temperature. This means that the bedrock temperature is a tool that might be applied to understand the state of stress during seismogenic tectonics. Therefore, it is possible to record changes in the state of crustal stress in a typical tectonic position by long-term observation of bedrock temperature. Hereby, the measurement of bedrock temperature has become a new tool for gaining insight into changes in the status of shallow crustal stress.
Kehoe, Aoife B; Scanlon, David O; Watson, Graeme W
2016-05-05
The geometric and electronic properties of a series of potential photovoltaic materials, the sulvanite structured Cu3MCh4(M = V, Nb, Ta; Ch = S, Se, Te), have been computationally examined using both PBEsol+U and HSE06 methods to assess the materials' suitability for solar cell application and to compare the predictions of the two theoretical approaches. The lattice parameters, electronic density of states, and band gaps of the compounds have been calculated to ascertain the experimental agreement obtained by each method and to determine if any of the systems have an optical band gap appropriate for photovoltaic absorber materials. The PBEsol+U results are shown to achieve better agreement with experiment than HSE06 in terms of both lattice constants and band gaps, demonstrating that higher level theoretical methods do not automatically result in a greater level of accuracy than their computationally less expensive counterparts. The PBEsol+U calculated optical band gaps of five materials suggest potential suitability as photovoltaic absorbers, with values of 1.72 eV, 1.49 eV, 1.19 eV, 1.46 eV, and 1.69 eV for Cu3VS4, Cu3VSe4, Cu3VTe4, Cu3NbTe4, and Cu3TaTe4, respectively, although it should be noted that all fundamental band gaps are indirect in nature, which could lower the open-circuit voltage and hence the efficiency of prospective devices.
Steele, Helen M; Guillaumont, Dominique; Moisy, Philippe
2013-05-30
The measured redox potential of an actinide at an electrode surface involves the transfer of a single electron from the electrode surface on to the actinide center. Before electron transfer takes place, the complexing ligands and molecules of solvation need to become structurally arranged such that the electron transfer is at its most favorable. Following the electron transfer, there is further rearrangement to obtain the minimum energy structure for the reduced state. As such, there are three parts to the total energy cycle required to take the complex from its ground state oxidized form to its ground state reduced form. The first part of the energy comes from the structural rearrangement and solvation energies of the actinide species before the electron transfer or charge transfer process; the second part, the energy of the electron transfer; the third part, the energy required to reorganize the ligands and molecules of solvation around the reduced species. The time resolution of electrochemical techniques such as cyclic voltammetry is inadequate to determine to what extent bond and solvation rearrangement occurs before or after electron transfer; only for a couple to be classed as reversible is it fast in terms of the experimental time. Consequently, the partitioning of the energy theoretically is of importance to obtain good experimental agreement. Here we investigate the magnitude of the instantaneous charge transfer through calculating the fast one electron reduction energies of AnO2(H2O)n(2+), where An = U, Np, and Pu, for n = 4-6, in solution without inclusion of the structural optimization energy of the reduced form. These calculations have been performed using a number of DFT functionals, including the recently developed functionals of Zhao and Truhlar. The results obtained for calculated electron affinities in the aqueous phase for the AnO2(H2O)5(2+/+) couples are within 0.04 V of accepted experimental redox potentials, nearly an order of magnitude
Ghosh, Debashree; Kosenkov, Dmytro; Vanovschi, Vitalii; Williams, Christopher F.; Herbert, John M.; Gordon, Mark S.; Schmidt, Michael W.; Slipchenko, Lyudmila V.; Krylov, Anna I.
2010-01-01
The implementation of the Effective Fragment Potential (EFP) method within the Q-Chem electronic structure package is presented. The EFP method is used to study non-covalent π – π and hydrogen-bonding interactions in DNA strands. Since EFP is a computationally inexpensive alternative to high-level ab initio calculations, it is possible to go beyond the dimers of nucleic acid bases and to investigate the asymptotic behavior of different components of the total interaction energy. The calculations demonstrated that the dispersion energy is a leading component in π-stacked oligomers of all sizes. Exchange-repulsion energy also plays an important role. The contribution of polarization is small in these systems, whereas the magnitude of electrostatics varies. Pairwise fragment interactions (i.e., the sum of dimer binding energies) were found to be a good approximation for the oligomer energy. PMID:21067134
Scott; Paul; Kaler
2000-10-15
Electrode polarization effects have long aggravated the efforts of low frequency analysis, particularly those investigations carried out on biological material or in highly conductive media. Beginning from elementary equations of electrostatics and hydrodynamics, a comprehensive model is devised to account for the screening of a general planar electrode by an ionic double layer. The surface geometry of the planar electrode is left unspecified to include any type of micromachined array. Building on the previous work by DeLacey and White (1982, J. Chem. Soc. Faraday Trans. 2 78, 457) using a variational theorem, we extend their numerical results with compact analytic solutions, analogous to the Debye-Hückel potential for dc systems, but applicable now to dynamic ac experiments. The variational approach generates functions that are not restricted by perturbation expansions or numerical convergence, representing optimal approximations to the exact solutions. Copyright 2000 Academic Press.
Bassolino-Klimas, D.; Tejero, R.; Krystek, S. R.; Metzler, W. J.; Montelione, G. T.; Bruccoleri, R. E.
1996-01-01
A new functional representation of NMR-derived distance constraints, the flexible restraint potential, has been implemented in the program CONGEN (Bruccoleri RE, Karplus M, 1987, Biopolymers 26:137-168) for molecular structure generation. In addition, flat-bottomed restraint potentials for representing dihedral angle and vicinal scalar coupling constraints have been introduced into CONGEN. An effective simulated annealing (SA) protocol that combines both weight annealing and temperature annealing is described. Calculations have been performed using ideal simulated NMR constraints, in order to evaluate the use of restrained molecular dynamics (MD) with these target functions as implemented in CONGEN. In this benchmark study, internuclear distance, dihedral angle, and vicinal coupling constant constraints were calculated from the energy-minimized X-ray crystal structure of the 46-amino acid polypeptide crambin (ICRN). Three-dimensional structures of crambin that satisfy these simulated NMR constraints were generated using restrained MD and SA. Polypeptide structures with extended backbone and side-chain conformations were used as starting conformations. Dynamical annealing calculations using extended starting conformations and assignments of initial velocities taken randomly from a Maxwellian distribution were found to adequately sample the conformational space consistent with the constraints. These calculations also show that loosened internuclear constraints can allow molecules to overcome local minima in the search for a global minimum with respect to both the NMR-derived constraints and conformational energy. This protocol and the modified version of the CONGEN program described here are shown to be reliable and robust, and are applicable generally for protein structure determination by dynamical simulated annealing using NMR data. PMID:8845749
Colebatch, J G
2009-11-01
The properties of rectified averages were investigated using the VEMP (vestibular-evoked myogenic potential) as an example of an evoked-type response. Recordings were made of surface EMG from the sternocleidomastoid (SCM) muscles of six volunteers, unstimulated, at different levels of tonic activation and then in response to clicks of different intensities. The stochastic properties of the surface EMG recorded were shown to be well modelled using a zero mean normal distribution with a standard deviation equivalent to the mean RMS (root mean squared) value (mean residual error variance 0.87%). Assuming a normal distribution, equations were derived for the expected value of both the rectified and RMS average with the addition of constant waveforms of different sizes. A simulation using recorded EMG and added sine waves of different amplitudes demonstrated that the equations predicted the rectified averages accurately. It also confirmed the importance of the relative amplitude of the added signal in determining whether it was detected using rectified averages. The same equations were then applied to actual data consisting of VEMPs of different relative amplitudes recorded from the volunteers. Whilst the signal-to-noise ratio (measured by corrected amplitude) was a major determinant of the nature of the rectified average, consistent deviations were detected between the predicted and actual rectified averages. Deviations from predicted values indicated that the VEMP did not behave simply like a constant signal added to tonic background EMG. A more complicated model, which included temporal jitter as well as inhibition of background EMG during the VEMP, was required to fit the physiological recordings. Rectified averages are sensitive to physiological properties, which are not apparent when using unrectified averages alone. Awareness of the properties of rectified averages should improve their interpretation.
Altrichter, Mariana
2008-03-01
Community-based management (CBM) has been recognized as an appropriate approach to conservation, assuming that local communities have higher stakes than the state in their natural resources and have better knowledge of local resources and, therefore, can manage them more efficiently. However, the implementation of CBM has not always been successful. The objective of this research was to assess the potential for the implementation of a governmental proposal for community-based management of peccaries (Tayassuidae) in the Impenetrable northern Argentine, through the examination of the reasons why arrangements to avoid overexploitation have not evolved in this region. I used the theory of common pool resources (CPRs) as a framework for this analysis. CPRs theory explains the conditions under which appropriators of a resource are likely to engage in devising and altering governing arrangements and the conditions under which such arrangements are likely to succeed. Fieldwork was conducted between June 2000 and August 2003 using a mixed methods approach. It was found that most of the condition of the resource and users identified by the CPR theory as associated with an increased likelihood of successful management of natural resources are absent or scarcely developed in the Impenetrable. Thus, the situation in the Impenetrable does not seem appropriate for the implementation of CBM of peccaries. It is first necessary to invest in training and development of local institutions' capacities and social capital. It is also important to increase the flow of relevant information, which will enable institutions to be effective, responsible, and accountable to the community. For the moment, a more appropriate approach will have to include a mixture of protectionism and comanagement of collared peccaries while the propitious conditions for a complete local management of the resource are developed.
NASA Astrophysics Data System (ADS)
Anatole von Lilienfeld, O.
2013-08-01
Generalised gradient approximated (GGA) density functional theory (DFT) typically overestimates polarisability and bond-lengths, and underestimates force constants of covalent bonds. To overcome this problem we show that one can use empirical force correcting atom centred potentials (FCACPs), parametrised for every nuclear species. Parameters are obtained through minimisation of a penalty functional that explicitly encodes hybrid DFT forces and static polarisabilities of reference molecules. For hydrogen, fluorine, chlorine and carbon the respective reference molecules consist of H2, F2, Cl2 and CH4. The transferability of this approach is assessed for harmonic frequencies in a small set of chlorofluorocarbon molecules. Numerical evidence, gathered for CF4, CCl4, CCl3F, CCl2F2, CClF3, ClF, HF, HCl, CFH3, CF2H2, CF3H, CHCl3, CH2Cl2 and CH3Cl indicates that the GGA+FCACP level of theory yields harmonic frequencies that are significantly more consistent with hybrid DFT values, as well as slightly reduced molecular polarisability.
Fuller, Megan; Smith, James A; Burns, Susan E
2007-09-15
This work describes the role of quaternary alkylammonium amendment length on sorption mechanisms of modified bentonites for four nonionic organic compounds; benzene, carbon tetrachloride, TCE, and 1,2-DCB. Tetramethyl to tetrabutyl alkyl amendments were studied and an important mechanistic shift occurred at the propyl chain length for all four solutes studied. Three- and four-carbon-chain functional groups on the ammonium cation resulted in a linear, rather than a curvilinear isotherm. The uptake on tetrapropyl and tetrabutylammonium clays was noncompetitive in binary systems and showed negligible sensitivity to temperature variations, indicating the linear isotherms describe a partitioning uptake mechanism for these organoclays. The adsorptive organoclays (tetramethyl and tetraethylammonium clays) were fit with the Dubinin-Radushkevich equation to investigate the application of the Polanyi-Manes potential theory to organoclay adsorption. It was found that TCE and carbon tetrachloride, with similar physical and chemical characteristics, behaved according to the Polanyi-Manes theory. Benzene showed an anomalously high adsorption volume limit, possibly due to dense packing in the adsorption space or chemisorption to the short chain alkyl groups.
Abraham, Joel K.; Perez, Kathryn E.; Downey, Nicholas; Herron, Jon C.; Meir, Eli
2012-01-01
Undergraduates commonly harbor alternate conceptions about evolutionary biology; these alternate conceptions often persist, even after intensive instruction, and may influence acceptance of evolution. We interviewed undergraduates to explore their alternate conceptions about macroevolutionary patterns and designed a 2-h lesson plan to present evidence that life has evolved. We identified three alternate conceptions during our interviews: that newly derived traits would be more widespread in extant species than would be ancestral traits, that evolution proceeds solely by anagenesis, and that lineages must become more complex over time. We also attempted to measure changes in the alternate conceptions and levels of acceptance of evolutionary theory in biology majors and nonmajors after exposure to the lesson plan. The instrument used to assess understanding had flaws, but our results are suggestive of mixed effects: we found a reduction in the first alternate conception, no change in the second, and reinforcement of the third. We found a small, but significant, increase in undergraduate acceptance of evolutionary theory in two trials of the lesson plan (Cohen's d effect sizes of 0.51 and 0.19). These mixed results offer guidance on how to improve the lesson and show the potential of instructional approaches for influencing acceptance of evolution. PMID:22665588
Abraham, Joel K; Perez, Kathryn E; Downey, Nicholas; Herron, Jon C; Meir, Eli
2012-01-01
Undergraduates commonly harbor alternate conceptions about evolutionary biology; these alternate conceptions often persist, even after intensive instruction, and may influence acceptance of evolution. We interviewed undergraduates to explore their alternate conceptions about macroevolutionary patterns and designed a 2-h lesson plan to present evidence that life has evolved. We identified three alternate conceptions during our interviews: that newly derived traits would be more widespread in extant species than would be ancestral traits, that evolution proceeds solely by anagenesis, and that lineages must become more complex over time. We also attempted to measure changes in the alternate conceptions and levels of acceptance of evolutionary theory in biology majors and nonmajors after exposure to the lesson plan. The instrument used to assess understanding had flaws, but our results are suggestive of mixed effects: we found a reduction in the first alternate conception, no change in the second, and reinforcement of the third. We found a small, but significant, increase in undergraduate acceptance of evolutionary theory in two trials of the lesson plan (Cohen's d effect sizes of 0.51 and 0.19). These mixed results offer guidance on how to improve the lesson and show the potential of instructional approaches for influencing acceptance of evolution.
Scarpitta, S.C.
1995-03-01
Water vapor interferes with adsorption {sup 222}Rn gas by passive activated charcoal devices used to estimate indoor air concentrations. The {sup 222}Rn adsorption coefficient is the fundamental parameter characterizing charcoal`s ability to adsorb {sup 222}Rn. The Dubinin-Radushkevich equation, based on Polanyi`s potential theory, was modified to include two terms quantifying the effect of both water vapor and sampling time on the {sup 222}Rn adsorption coefficient of passive charcoal devices. A single equation was derived that quantities the {sup 222}Rn adsorption coefficients at any temperature, humidity and exposure time using six experimentally determined physical constants that are unique for a particular passive charcoal device. The theoretical model was verified with published experimental data, and it showed a good correlation between theory and experiment. The model proved to be consistent with experimental data, provided that the amount of water vapor adsorbed by the charcoal device during sampling remains below a critical level, termed the breakpoint. 44 refs., 5 figs., 2 tabs.
NASA Astrophysics Data System (ADS)
Schreckenberg, Jens M. A.; Dufal, Simon; Haslam, Andrew J.; Adjiman, Claire S.; Jackson, George; Galindo, Amparo
2014-09-01
An improved formulation of the extension of the statistical associating fluid theory for potentials of variable range to electrolytes (SAFT-VRE) is presented, incorporating a representation for the dielectric constant of the solution that takes into account the temperature, density and composition of the solvent. The proposed approach provides an excellent correlation of the dielectric-constant data available for a number of solvents including water, representative alcohols and carbon dioxide, and it is shown that the methodology can be used to treat mixed-solvent electrolyte solutions. Models for strong electrolytes of the metal-halide family are considered here. The salts are treated as fully dissociated and ion-specific interaction parameters are presented. Vapour pressure, density, and mean ionic activity coefficient data are used to determine the ion-ion and solvent-ion parameters, and mixed-salt electrolyte solutions (brines) are then treated predictively. We find that the resulting intermolecular potential models follow physical trends in terms of energies and ion sizes with a close relationship observed with well-established ionic diameters. A good description is obtained for the densities, mean ionic activity coefficients, and vapour pressures of the electrolyte solutions studied. The theory is also seen to provide excellent predictions of the osmotic coefficient and of the depression of the freezing temperature, and provides a qualitative estimate of the solvation free energy. The vapour pressure of aqueous brines is predicted accurately, as is the density of these solutions, although not at the highest pressures considered. Calculations for the vapour-liquid and liquid-liquid equilibria of salts in water+methanol and water+n-butan-1-ol are presented. In addition, it is shown that the salting-out of carbon dioxide in sodium chloride solutions is captured well using a predictive model.
NASA Astrophysics Data System (ADS)
Moszynski, Robert; Jeziorski, Bogumil; van der Avoird, Ad; Wormer, Paul E. S.
1994-08-01
Starting from an ab initio symmetry-adapted perturbation theory potential energy surface we have performed converged variational and close-coupling calculations of the bound rovibrational states and of the positions and widths of rotationally predissociating resonances of HeHF and HeDF van der Waals complexes. The energy levels were used to compute transition frequencies in the near-infrared spectra of these complexes corresponding to the simultaneous excitation of vibration and internal rotation in the HF(DF) subunit in the complex. The computed transition energies and other model independent characteristics of the near-infrared spectra are in excellent agreement with the results of high-resolution measurements of Lovejoy and Nesbitt [C. M. Lovejoy and D. J. Nesbitt, J. Chem. Phys. 93, 5387 (1990)]. In particular, the ab initio potential predicts dissociation energies of 7.38 and 7.50 cm-1 for HeHF and HeDF, respectively, in very good agreement with the Lovejoy and Nesbitt results of 7.35 and 7.52 cm-1. The agreement of the observed and calculated linewidths is less satisfactory. We have found, however, that the linewidths are very sensitive to the accuracy of the short-range contribution to the V1(r,R) term in the anisotropic expansion of the potential. By simple scaling of the latter component we have obtained linewidths in very good agreement with the experimental results. We have also found that this scaling introduces a very small (2%) change in the total potential around the van der Waals minimum.
NASA Technical Reports Server (NTRS)
Magnus, A. E.; Epton, M. A.
1981-01-01
Panel aerodynamics (PAN AIR) is a system of computer programs designed to analyze subsonic and supersonic inviscid flows about arbitrary configurations. A panel method is a program which solves a linear partial differential equation by approximating the configuration surface by a set of panels. An overview of the theory of potential flow in general and PAN AIR in particular is given along with detailed mathematical formulations. Fluid dynamics, the Navier-Stokes equation, and the theory of panel methods were also discussed.
NASA Astrophysics Data System (ADS)
Rai, D. P.; Sandeep; Shankar, A.; Pradhan Sakhya, Anup; Sinha, T. P.; Khenata, R.; Ghimire, M. P.; Thapa, R. K.
2016-07-01
The electronic and magnetic properties of Heusler compounds X2YZ and XYZ (X = Co, Ni, Pt, Fe; Y = Mn, Cr, Vi; Z = Al, Sb, Ga) are investigated by using the density functional theory with generalized gradient approximation (GGA), GGA plus U (LSDA+U), and modified Becke-Johnson (mBJ) exchange potential. It is found that the half-metallic gaps are generally widened reasonably by LSDA+U and mBJ as compared to the conventional GGA. For the Co-based Heusler compounds the inclusion of U in GGA leads to a larger minority band gap while it is destroyed for Fe2VAl and NiMnSb. The magnetic properties of Co2VSi and Co2VSn are well defined within LSDA+U and mBJ with an exact integer value of magnetic moment. The band gaps of Fe2VAl and CoMnSb given by mBJ are in good agreement with the available experimental data of x-ray absorption spectroscopy. Except for the reasonably larger band gap, the mBJ band structure is almost same as that of GGA but is remarkably different from that of LSDA+U.
NASA Astrophysics Data System (ADS)
Hughes, Adam P.; Thiele, Uwe; Archer, Andrew J.
2015-02-01
The contribution to the free energy for a film of liquid of thickness h on a solid surface due to the interactions between the solid-liquid and liquid-gas interfaces is given by the binding potential, g(h). The precise form of g(h) determines whether or not the liquid wets the surface. Note that differentiating g(h) gives the Derjaguin or disjoining pressure. We develop a microscopic density functional theory (DFT) based method for calculating g(h), allowing us to relate the form of g(h) to the nature of the molecular interactions in the system. We present results based on using a simple lattice gas model, to demonstrate the procedure. In order to describe the static and dynamic behaviour of non-uniform liquid films and drops on surfaces, a mesoscopic free energy based on g(h) is often used. We calculate such equilibrium film height profiles and also directly calculate using DFT the corresponding density profiles for liquid drops on surfaces. Comparing quantities such as the contact angle and also the shape of the drops, we find good agreement between the two methods. We also study in detail the effect on g(h) of truncating the range of the dispersion forces, both those between the fluid molecules and those between the fluid and wall. We find that truncating can have a significant effect on g(h) and the associated wetting behaviour of the fluid.
NASA Astrophysics Data System (ADS)
Kabita, Kh; Maibam, Jameson; Indrajit Sharma, B.; Brojen Singh, R. K.; Thapa, R. K.
2016-01-01
We report first principles phase transition, elastic properties and electronic structure for cadmium telluride (CdTe) under induced pressure in the light of density functional theory using the local density approximation (LDA), generalised gradient approximation (GGA) and modified Becke-Johnson (mBJ) potential. The structural phase transition of CdTe from a zinc blende (ZB) to a rock salt (RS) structure within the LDA calculation is 2.2 GPa while that within GGA is found to be at 4 GPa pressure with a volume collapse of 20.9%. The elastic constants and parameters (Zener anisotropy factor, Shear modulus, Poisson’s ratio, Young’s modulus, Kleinmann parameter and Debye’s temperature) of CdTe at different pressures of both the phases have been calculated. The band diagram of the CdTe ZB structure shows a direct band gap of 1.46 eV as predicted by mBJ calculation which gives better results in close agreement with experimental results as compared to LDA and GGA. An increase in the band gap of the CdTe ZB phase is predicted under induced pressure while the metallic nature is retained in the CdTe RS phase.
CONSTRUCTION OF EDUCATIONAL THEORY MODELS.
ERIC Educational Resources Information Center
MACCIA, ELIZABETH S.; AND OTHERS
THIS STUDY DELINEATED MODELS WHICH HAVE POTENTIAL USE IN GENERATING EDUCATIONAL THEORY. A THEORY MODELS METHOD WAS FORMULATED. BY SELECTING AND ORDERING CONCEPTS FROM OTHER DISCIPLINES, THE INVESTIGATORS FORMULATED SEVEN THEORY MODELS. THE FINAL STEP OF DEVISING EDUCATIONAL THEORY FROM THE THEORY MODELS WAS PERFORMED ONLY TO THE EXTENT REQUIRED TO…
Callam, C S; Singer, S J; Lowary, T L; Hadad, C M
2001-11-28
The 126 possible conformations of 1,2,3-propanetriol (glycerol) have been studied by ab initio molecular orbital and density functional theory calculations in the gas and aqueous phases at multiple levels of theory and basis sets. The partial potential energy surface for glycerol as well as an analysis of the conformational properties and hydrogen-bonding trends in both phases have been obtained. In the gas phase at the G2(MP2) and CBS-QB3 levels of theory, the important, low-energy conformers are structures 100 and 95. In the aqueous phase at the SM5.42/HF/6-31G* level of theory, the lowest energy conformers are structures 95 and 46. Boltzmann distributions have been determined from these high-level calculations, and good agreement is observed when these distributions are compared to the available experimental data. These calculations indicate that the enthalpic and entropic contributions to the Gibbs free energy are important for an accurate determination of the conformational and energetic preferences of glycerol. Different levels of theory and basis sets were used in order to understand the effects of nonbonded interactions (i.e., intramolecular hydrogen bonding). The efficiency of basis set and level of theory in dealing with the issue of intramolecular hydrogen bonding and reproducing the correct energetic and geometrical trends is discussed, especially with relevance to practical computational methods for larger polyhydroxylated compounds, such as oligosaccharides.
String Theory and Gauge Theories
Maldacena, Juan
2009-02-20
We will see how gauge theories, in the limit that the number of colors is large, give string theories. We will discuss some examples of particular gauge theories where the corresponding string theory is known precisely, starting with the case of the maximally supersymmetric theory in four dimensions which corresponds to ten dimensional string theory. We will discuss recent developments in this area.
Misquitta, Alston J; Stone, Anthony J
2016-09-13
Creating accurate, analytic atom-atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit polarization terms, which are essential in many systems. We describe how the CamCASP suite of programs can be used to generate such potentials using some of the most accurate electronic structure methods currently applicable. We derive the long-range terms from monomer properties and determine the short-range anisotropy parameters by a novel and robust method based on the iterated stockholder atom approach. Using these techniques, we develop distributed multipole models for the electrostatic, polarization, and dispersion interactions in the pyridine dimer and develop a series of many-body potentials for the pyridine system. Even the simplest of these potentials exhibits root mean square errors of only about 0.6 kJ mol(-1) for the low-energy pyridine dimers, significantly surpassing the best empirical potentials. Our best model is shown to support eight stable minima, four of which have not been reported before in the literature. Further, the functional form can be made systematically more elaborate so as to improve the accuracy without a significant increase in the human-time spent in their generation. We investigate the effects of anisotropy, rank of multipoles, and choice of polarizability and dispersion models.
ERIC Educational Resources Information Center
Golledge, Reginald G.
1996-01-01
Discusses the origin of theories in geography and particularly the development of location theories. Considers the influence of economic theory on agricultural land use, industrial location, and geographic location theories. Explores a set of interrelated activities that show how the marketing process illustrates process theory. (MJP)
NASA Technical Reports Server (NTRS)
Lynch, Gillian C.; Steckler, Rozeanne; Varandas, Antonio J. C.; Truhlar, Donald G.; Schwenke, David W.
1991-01-01
New ab initio results and a double many-body expansion formalism have been used to parameterize a new FH2 potential energy surface with improved properties near the saddle point and in the region of long-range attraction. The functional form of the new surface includes dispersion forces by a double many-body expansion. Stationary point properties for the new surface are calculated along with the product-valley barrier maxima of vibrationally adiabatic potential curves for F + H2 - HF(nu-prime = 3) + H, F + HD - HF(nu-prime = 3) + D, and F + D2 - DF(nu-prime = 4) + D. The new surface should prove useful for studying the effect on dynamics of a low, early barrier with a wide, flat bend potential.
NASA Astrophysics Data System (ADS)
Bogdanchikov, G. A.; Baklanov, A. V.; Parker, D. H.
2004-02-01
The new class of substitution reactions with oxygen molecule as an agent has been studied by combination of quantum chemistry calculation and transition state theory (TST). The 'inversion substitution' processes RH + O 2 → RO 2 + H (R=CH 3 and SiH 3) have been investigated. The energy for the stationary points (reagents, products and transition states) on the reaction coordinate has been calculated by G2M(CC,MP2) method and rate constants have been calculated within TST approach. The results show that in methane case the reaction considered (CH 4 + O 2 → CH 3O 2 + H) does not compete with generally accepted mechanism (CH 4 + O 2 → CH 3 + HO 2), but it does at elevated temperature in silane case.
Shiraiwa, Aya; Hayashi, Takefumi
2011-08-01
Visible surfaces of three-dimensional objects are reconstructed from two-dimensional retinal images in the early stages of human visual processing. In the computational model of surface reconstruction based on the standard regularization theory, an energy function is minimized. Two types of model have been proposed, called "membrane" and "thin-plate" after their function formulas, in which the first or the second derivative of depth information is used. In this study, the threshold of surface reconstruction from binocular disparity was investigated using a sparse random dot stereogram, and the predictive accuracy of these models was evaluated. It was found that the thin-plate model reconstructed surfaces more accurately than the membrane model and showed good agreement with experimental results. The likelihood that these models imitate human processing of visual information is discussed in terms of the size of receptive fields in the visual pathways of the human cortex.
ERIC Educational Resources Information Center
Schubert, Leo
1973-01-01
Briefly describes two antagonistic learning theories: the Association Theory proposed by Skinner and the Field or Cognitive Theory supported by Piaget. Suggests the need for consistency in theoretical approach in the teaching of science at the college level. (JR)
Fagan, Jeffrey A; Sides, Paul J; Prieve, Dennis C
2004-06-08
Electroosmotic flow in the vicinity of a colloidal particle suspended over an electrode accounts for observed changes in the average height of the particle when the electrode passes alternating current at 100 Hz. The main findings are (1) electroosmotic flow provides sufficient force to move the particle and (2) a phase shift between the purely electrical force on the particle and the particle's motion provides evidence of an E2 force acting on the particle. The electroosmotic force in this case arises from the boundary condition applied when faradaic reactions occur on the electrode. The presence of a potential-dependent electrode reaction moves the likely distribution of electrical current at the electrode surface toward uniform current density around the particle. In the presence of a particle the uniform current density is associated with a nonuniform potential; thus, the electric field around the particle has a nonzero radial component along the electrode surface, which interacts with unbalanced charge in the diffuse double layer on the electrode to create a flow pattern and impose an electroosmotic-flow-based force on the particle. Numerical solutions are presented for these additional height-dependent forces on the particle as a function of the current distribution on the electrode and for the time-dependent probability density of a charged colloidal particle near a planar electrode with a nonuniform electrical potential boundary condition. The electrical potential distribution on the electrode, combined with a phase difference between the electric field in solution and the electrode potential, can account for the experimentally observed motion of particles in ac electric fields in the frequency range from approximately 10 to 200 Hz.
NASA Technical Reports Server (NTRS)
Jones, R. T. (Compiler)
1979-01-01
A collection of papers on modern theoretical aerodynamics is presented. Included are theories of incompressible potential flow and research on the aerodynamic forces on wing and wing sections of aircraft and on airship hulls.
NASA Astrophysics Data System (ADS)
Pašteka, L. F.; Eliav, E.; Borschevsky, A.; Kaldor, U.; Schwerdtfeger, P.
2017-01-01
The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up to the pentuple excitation level including the Breit and QED contributions. We reach meV accuracy (with respect to the experimental values) by carefully accounting for all individual contributions beyond the standard relativistic coupled cluster approach. Thus, we are able to resolve the long-standing discrepancy between experimental and theoretical IP and EA of gold.
Pašteka, L F; Eliav, E; Borschevsky, A; Kaldor, U; Schwerdtfeger, P
2017-01-13
The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up to the pentuple excitation level including the Breit and QED contributions. We reach meV accuracy (with respect to the experimental values) by carefully accounting for all individual contributions beyond the standard relativistic coupled cluster approach. Thus, we are able to resolve the long-standing discrepancy between experimental and theoretical IP and EA of gold.
Shen, Lin; Yang, Weitao
2016-04-12
We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.
Jordan, R.M.; Siddiqui, H.R.; Siska, P.E.
1986-06-15
Crossed beam scattering experiments on He*(2 /sup 3/S)+He at energies of 0.94, 1.51, and 2.24 kcal/mol have been combined with ab initio theory and kinetic data on metastability exchange rates to produce new estimates of the title potential energy curves. The long-range potential barrier in the a state is found to be 1.43 +- 0.05 kcal/mol at a separation of 2.717 +- 0.04 A. Combining these results with those for the corresponding singlet states from an earlier paper (J. Chem. Phys. 80, 5027 (1984)), we discuss the long-range behavior of the curves, particularly with respect to curve crossing between a given pair of g and u states. These crossings, which conform to theoretical predictions, appear to be essential for a consistent description of all available data.
NASA Technical Reports Server (NTRS)
Baird, J. K.
1986-01-01
The Ostwald-ripening theory is deduced and discussed starting from the fundamental principles such as Ising model concept, Mayer cluster expansion, Langer condensation point theory, Ginzburg-Landau free energy, Stillinger cutoff-pair potential, LSW-theory and MLSW-theory. Mathematical intricacies are reduced to an understanding version. Comparison of selected works, from 1949 to 1984, on solution of diffusion equation with and without sink/sources term(s) is presented. Kahlweit's 1980 work and Marqusee-Ross' 1954 work are more emphasized. Odijk and Lekkerkerker's 1985 work on rodlike macromolecules is introduced in order to simulate interested investigators.
Pettersen, Klas H; Lindén, Henrik; Tetzlaff, Tom; Einevoll, Gaute T
2014-11-01
Power laws, that is, power spectral densities (PSDs) exhibiting 1/f(α) behavior for large frequencies f, have been observed both in microscopic (neural membrane potentials and currents) and macroscopic (electroencephalography; EEG) recordings. While complex network behavior has been suggested to be at the root of this phenomenon, we here demonstrate a possible origin of such power laws in the biophysical properties of single neurons described by the standard cable equation. Taking advantage of the analytical tractability of the so called ball and stick neuron model, we derive general expressions for the PSD transfer functions for a set of measures of neuronal activity: the soma membrane current, the current-dipole moment (corresponding to the single-neuron EEG contribution), and the soma membrane potential. These PSD transfer functions relate the PSDs of the respective measurements to the PSDs of the noisy input currents. With homogeneously distributed input currents across the neuronal membrane we find that all PSD transfer functions express asymptotic high-frequency 1/f(α) power laws with power-law exponents analytically identified as α∞(I) = 1/2 for the soma membrane current, α∞(p) = 3/2 for the current-dipole moment, and α∞(V) = 2 for the soma membrane potential. Comparison with available data suggests that the apparent power laws observed in the high-frequency end of the PSD spectra may stem from uncorrelated current sources which are homogeneously distributed across the neural membranes and themselves exhibit pink (1/f) noise distributions. While the PSD noise spectra at low frequencies may be dominated by synaptic noise, our findings suggest that the high-frequency power laws may originate in noise from intrinsic ion channels. The significance of this finding goes beyond neuroscience as it demonstrates how 1/f(α) power laws with a wide range of values for the power-law exponent α may arise from a simple, linear partial differential equation.
Pettersen, Klas H.; Lindén, Henrik; Tetzlaff, Tom; Einevoll, Gaute T.
2014-01-01
Power laws, that is, power spectral densities (PSDs) exhibiting behavior for large frequencies f, have been observed both in microscopic (neural membrane potentials and currents) and macroscopic (electroencephalography; EEG) recordings. While complex network behavior has been suggested to be at the root of this phenomenon, we here demonstrate a possible origin of such power laws in the biophysical properties of single neurons described by the standard cable equation. Taking advantage of the analytical tractability of the so called ball and stick neuron model, we derive general expressions for the PSD transfer functions for a set of measures of neuronal activity: the soma membrane current, the current-dipole moment (corresponding to the single-neuron EEG contribution), and the soma membrane potential. These PSD transfer functions relate the PSDs of the respective measurements to the PSDs of the noisy input currents. With homogeneously distributed input currents across the neuronal membrane we find that all PSD transfer functions express asymptotic high-frequency power laws with power-law exponents analytically identified as for the soma membrane current, for the current-dipole moment, and for the soma membrane potential. Comparison with available data suggests that the apparent power laws observed in the high-frequency end of the PSD spectra may stem from uncorrelated current sources which are homogeneously distributed across the neural membranes and themselves exhibit pink () noise distributions. While the PSD noise spectra at low frequencies may be dominated by synaptic noise, our findings suggest that the high-frequency power laws may originate in noise from intrinsic ion channels. The significance of this finding goes beyond neuroscience as it demonstrates how power laws with a wide range of values for the power-law exponent α may arise from a simple, linear partial differential equation. PMID:25393030
NASA Astrophysics Data System (ADS)
Komninos, Yannis; Nicolaides, Cleanthes A.
2004-05-01
In continuation of our earlier work on the ab initio calculation of perturbed spectra and on a corresponding quantum defect theory (QDT), we discuss certain essential characteristics having to do with the unification of the continuous and the discrete spectra via the formal and practical construction of smooth quantities without invoking the pair of analytic forms of regular and irregular functions. The theory and its computational methodology are in the framework of configuration interaction (CI), and its structure shows how wavefunctions and properties of excited states of atoms and molecules can be computed provided one uses reliable zero-order basis functions, regardless of whether the relevant potential is, asymptotically, Coulombic or some other type. The mathematical connection with smooth reaction matrices in the discrete spectrum is demonstrated via the Mittag-Leffler theorem for the construction of analytic functions. We compare results for the quantum defects and fine structure from the present theory, as implemented by Komninos et al ( 1995 J. Phys. B: At. Mol. Opt. Phys. 28 2049 , 1996 J. Phys. B: At. Mol. Opt. Phys. 29 L193 ), of the Al spectra of 2 D symmetry (strongly perturbed) and of 2 F o symmetry (weakly perturbed), with the recently reported measurements on high-lying states ( Dyubko et al 2003 J. Phys. B: At. Mol. Opt. Phys. 36 3797 and 4827 ), as well as with those of Eriksson and Isberg (1963 Ark. Fys. 23 527) for the low-lying states. The comparison reveals for the first time very good agreement between theory and experiment for both series. In addition, predictions for the other states of the series are made. Previous computations of the quantum defects of the 2 D spectrum, in general, do not agree among themselves while they deviate from the experimental values.
Kim, Inkoo; Lee, Yoon Sup
2014-10-28
We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.
Nagata, Takeshi; Fedorov, Dmitri G; Sawada, Toshihiko; Kitaura, Kazuo
2012-09-13
Based on the proposed new expression of the polarization energy for the fragment molecular orbital (FMO) method interfaced with effective fragment potentials (EFPs), we develop an analysis of the solute(FMO)-solvent(EFP) interactions by defining individual fragment contributions for both solute and solvent. The obtained components are compared to all-electron calculations where water is treated as FMO fragments in the pair interaction energy decomposition analysis. The new energy expression is shown to be accurate, and the developed energy analysis is applied to the solvated griffithsin-carbohydrate complex. The details of the ligand recognition are revealed in the context with their interplay with the solvent effects. Tyr residue fragments are shown to reduce the desolvation penalty for Asp, which strongly binds the ligand.
NASA Astrophysics Data System (ADS)
Schindler, Sebastian; Zell, Eduard; Botsch, Mario; Kissler, Johanna
2017-03-01
Cartoon characters are omnipresent in popular media. While few studies have scientifically investigated their processing, in computer graphics, efforts are made to increase realism. Yet, close approximations of reality have been suggested to evoke sometimes a feeling of eeriness, the “uncanny valley” effect. Here, we used high-density electroencephalography to investigate brain responses to professionally stylized happy, angry, and neutral character faces. We employed six face-stylization levels varying from abstract to realistic and investigated the N170, early posterior negativity (EPN), and late positive potential (LPP) event-related components. The face-specific N170 showed a u-shaped modulation, with stronger reactions towards both most abstract and most realistic compared to medium-stylized faces. For abstract faces, N170 was generated more occipitally than for real faces, implying stronger reliance on structural processing. Although emotional faces elicited highest amplitudes on both N170 and EPN, on the N170 realism and expression interacted. Finally, LPP increased linearly with face realism, reflecting activity increase in visual and parietal cortex for more realistic faces. Results reveal differential effects of face stylization on distinct face processing stages and suggest a perceptual basis to the uncanny valley hypothesis. They are discussed in relation to face perception, media design, and computer graphics.
Schindler, Sebastian; Zell, Eduard; Botsch, Mario; Kissler, Johanna
2017-01-01
Cartoon characters are omnipresent in popular media. While few studies have scientifically investigated their processing, in computer graphics, efforts are made to increase realism. Yet, close approximations of reality have been suggested to evoke sometimes a feeling of eeriness, the “uncanny valley” effect. Here, we used high-density electroencephalography to investigate brain responses to professionally stylized happy, angry, and neutral character faces. We employed six face-stylization levels varying from abstract to realistic and investigated the N170, early posterior negativity (EPN), and late positive potential (LPP) event-related components. The face-specific N170 showed a u-shaped modulation, with stronger reactions towards both most abstract and most realistic compared to medium-stylized faces. For abstract faces, N170 was generated more occipitally than for real faces, implying stronger reliance on structural processing. Although emotional faces elicited highest amplitudes on both N170 and EPN, on the N170 realism and expression interacted. Finally, LPP increased linearly with face realism, reflecting activity increase in visual and parietal cortex for more realistic faces. Results reveal differential effects of face stylization on distinct face processing stages and suggest a perceptual basis to the uncanny valley hypothesis. They are discussed in relation to face perception, media design, and computer graphics. PMID:28332557
Schindler, Sebastian; Zell, Eduard; Botsch, Mario; Kissler, Johanna
2017-03-23
Cartoon characters are omnipresent in popular media. While few studies have scientifically investigated their processing, in computer graphics, efforts are made to increase realism. Yet, close approximations of reality have been suggested to evoke sometimes a feeling of eeriness, the "uncanny valley" effect. Here, we used high-density electroencephalography to investigate brain responses to professionally stylized happy, angry, and neutral character faces. We employed six face-stylization levels varying from abstract to realistic and investigated the N170, early posterior negativity (EPN), and late positive potential (LPP) event-related components. The face-specific N170 showed a u-shaped modulation, with stronger reactions towards both most abstract and most realistic compared to medium-stylized faces. For abstract faces, N170 was generated more occipitally than for real faces, implying stronger reliance on structural processing. Although emotional faces elicited highest amplitudes on both N170 and EPN, on the N170 realism and expression interacted. Finally, LPP increased linearly with face realism, reflecting activity increase in visual and parietal cortex for more realistic faces. Results reveal differential effects of face stylization on distinct face processing stages and suggest a perceptual basis to the uncanny valley hypothesis. They are discussed in relation to face perception, media design, and computer graphics.
NASA Technical Reports Server (NTRS)
Johnson, F. T.; Samant, S. S.; Bieterman, M. B.; Melvin, R. G.; Young, D. P.; Bussoletti, J. E.; Hilmes, C. L.
1992-01-01
A new computer program, called TranAir, for analyzing complex configurations in transonic flow (with subsonic or supersonic freestream) was developed. This program provides accurate and efficient simulations of nonlinear aerodynamic flows about arbitrary geometries with the ease and flexibility of a typical panel method program. The numerical method implemented in TranAir is described. The method solves the full potential equation subject to a set of general boundary conditions and can handle regions with differing total pressure and temperature. The boundary value problem is discretized using the finite element method on a locally refined rectangular grid. The grid is automatically constructed by the code and is superimposed on the boundary described by networks of panels; thus no surface fitted grid generation is required. The nonlinear discrete system arising from the finite element method is solved using a preconditioned Krylov subspace method embedded in an inexact Newton method. The solution is obtained on a sequence of successively refined grids which are either constructed adaptively based on estimated solution errors or are predetermined based on user inputs. Many results obtained by using TranAir to analyze aerodynamic configurations are presented.
Delgado, Juan C; Selsby, Ronald G
2013-01-01
The ground state configuration of the gas phase cationic dyes pinacyanol chloride and rhodamine B are optimized with HF/6-311 + G(2d,2p) method and basis set. B3PW91/6-311 + G(2df,2p) functional and basis set is used to calculate the Mulliken atom charge distribution, total molecular energy, the dipole moment, the vertical ionization potential, the adiabatic electron affinity and the lowest excited triplet state, the last three as an energy difference between separately calculated open shell and ground states. The triplet and extra electron states are optimized to find the relaxation energy. In the ground state optimization of both dyes the chloride anion migrates to a position near the center of the chromophore. For rhodamine B the benzoidal group turns perpendicular to the chromophore plane. For both dyes, the LUMO is mostly of π character associated with the aromatic part of the molecule containing the chromophore. The highest occupied MOs consist of three almost degenerate eigenvectors involving the chloride anion coordinated with σ electrons in the molecular framework. The fourth highest MO is of π character. For both molecules in the gas phase ionization process the chloride anion loses the significant fraction of electric charge. In electron capture, the excess charge goes mainly on the dye cation.
Torres, Edmanuel; DiLabio, Gino A
2013-08-13
Large clusters of noncovalently bonded molecules can only be efficiently modeled by classical mechanics simulations. One prominent challenge associated with this approach is obtaining force-field parameters that accurately describe noncovalent interactions. High-level correlated wave function methods, such as CCSD(T), are capable of correctly predicting noncovalent interactions, and are widely used to produce reference data. However, high-level correlated methods are generally too computationally costly to generate the critical reference data required for good force-field parameter development. In this work we present an approach to generate Lennard-Jones force-field parameters to accurately account for noncovalent interactions. We propose the use of a computational step that is intermediate to CCSD(T) and classical molecular mechanics, that can bridge the accuracy and computational efficiency gap between them, and demonstrate the efficacy of our approach with methane clusters. On the basis of CCSD(T)-level binding energy data for a small set of methane clusters, we develop methane-specific, atom-centered, dispersion-correcting potentials (DCPs) for use with the PBE0 density-functional and 6-31+G(d,p) basis sets. We then use the PBE0-DCP approach to compute a detailed map of the interaction forces associated with the removal of a single methane molecule from a cluster of eight methane molecules and use this map to optimize the Lennard-Jones parameters for methane. The quality of the binding energies obtained by the Lennard-Jones parameters we obtained is assessed on a set of methane clusters containing from 2 to 40 molecules. Our Lennard-Jones parameters, used in combination with the intramolecular parameters of the CHARMM force field, are found to closely reproduce the results of our dispersion-corrected density-functional calculations. The approach outlined can be used to develop Lennard-Jones parameters for any kind of molecular system.
NASA Astrophysics Data System (ADS)
Srivastava, Anubha; Tandon, Poonam; Jain, Sudha; Asthana, B. P.
2011-12-01
(+)-Bicuculline (hereinafter referred to as bicuculline), a phthalide isoquinoline alkaloid is of current interest as an antagonist of gamma-aminobutyric acid (GABA). Its inhibitor properties have been studied through molecular electrostatic potential (MEP) mapping of this molecule and GABA receptor. The hot site on the potential surface of bicuculline, which is also isosteric with GABA receptor, has been used to interpret the inhibitor property. A systematic quantum chemical study of the possible conformations, their relative stabilities, FT-Raman, FT-IR and UV-vis spectroscopic analysis of bicuculline has been reported. The optimized geometries, wavenumber and intensity of the vibrational bands of all the conformers of bicuculline have been calculated using ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP functional and 6-311G(d,p) basis set. Mulliken atomic charges, HOMO-LUMO gap Δ E, ionization potential, dipole moments and total energy have also been obtained for the optimized geometries of both the molecules. TD-DFT method is used to calculate the electronic absorption parameters in gas phase as well as in solvent environment using integral equation formalism-polarizable continuum model (IEF-PCM) employing 6-31G basis set and the results thus obtained are compared with the UV absorption spectra. The combination of experimental and calculated results provides an insight into the structural and vibrational spectroscopic properties of bicuculline.
When is a theory a theory? A case example.
Alkin, Marvin C
2016-10-15
This discussion comments on the approximately 20years history of writings on the prescriptive theory called Empowerment Evaluation. To do so, involves examining how "Empowerment Evaluation Theory" has been defined at various points of time (particularly 1996 and now in 2015). Defining a theory is different from judging the success of a theory. This latter topic has been addressed elsewhere by Michael Scriven, Michael Patton, and Brad Cousins. I am initially guided by the work of Robin Miller (2010) who has written on the issue of how to judge the success of a theory. In doing so, she provided potential standards for judging the adequacy of theories. My task is not judging the adequacy or success of the Empowerment Evaluation prescriptive theory in practice, but determining how well the theory is delineated. That is, to what extent do the writings qualify as a prescriptive theory.
NASA Astrophysics Data System (ADS)
Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji
2014-10-01
We report reaction paths starting from N(2D) + H2O for doublet spin states, D0 and D1. The potential energy surfaces are explored in an automated fashion using the global reaction route mapping strategy. The critical points and reaction paths have been fully optimized at the complete active space second order perturbation theory level taking all valence electrons in the active space. In addition to direct dissociation pathways that would be dominant, three roaming processes, two roaming dissociation, and one roaming isomerization: (1) H2ON → H-O(H)N → H-HON → NO(2Π) + H2, (2) cis-HNOH → HNO-H → H-HNO → NO + H2, (3) H2NO → H-HNO → HNO-H → trans-HNOH, are confirmed on the D0 surface.
ERIC Educational Resources Information Center
Williams, Jeffrey
1994-01-01
Considers the recent flood of anthologies of literary criticism and theory as exemplifications of the confluence of pedagogical concerns, economics of publishing, and other historical factors. Looks specifically at how these anthologies present theory. Cites problems with their formatting theory and proposes alternative ways of organizing theory…
NASA Astrophysics Data System (ADS)
Gordon, Elijah E.; Xiang, Hongjun; Köhler, Jürgen; Whangbo, Myung-Hwan
2016-03-01
The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4, and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of density functional theory (DFT) calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na2IrO3, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir4+ spin orientation of Na2IrO3 should have nonzero components along the c- and a-axis directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir4+ ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir4+ ions are less negative in Na2IrO3 than in Sr3NiIrO6 and Sr2IrO4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. The spin-orbital entanglement for the 5d spin-half ions Ir4+ is not as strong as has been assumed.
Harris, Tina
2015-04-29
Grounded theory is a popular research approach in health care and the social sciences. This article provides a description of grounded theory methodology and its key components, using examples from published studies to demonstrate practical application. It aims to demystify grounded theory for novice nurse researchers, by explaining what it is, when to use it, why they would want to use it and how to use it. It should enable nurse researchers to decide if grounded theory is an appropriate approach for their research, and to determine the quality of any grounded theory research they read.
NASA Astrophysics Data System (ADS)
Jaynes, E. T.; Bretthorst, G. Larry
2003-04-01
Foreword; Preface; Part I. Principles and Elementary Applications: 1. Plausible reasoning; 2. The quantitative rules; 3. Elementary sampling theory; 4. Elementary hypothesis testing; 5. Queer uses for probability theory; 6. Elementary parameter estimation; 7. The central, Gaussian or normal distribution; 8. Sufficiency, ancillarity, and all that; 9. Repetitive experiments, probability and frequency; 10. Physics of 'random experiments'; Part II. Advanced Applications: 11. Discrete prior probabilities, the entropy principle; 12. Ignorance priors and transformation groups; 13. Decision theory: historical background; 14. Simple applications of decision theory; 15. Paradoxes of probability theory; 16. Orthodox methods: historical background; 17. Principles and pathology of orthodox statistics; 18. The Ap distribution and rule of succession; 19. Physical measurements; 20. Model comparison; 21. Outliers and robustness; 22. Introduction to communication theory; References; Appendix A. Other approaches to probability theory; Appendix B. Mathematical formalities and style; Appendix C. Convolutions and cumulants.
NASA Astrophysics Data System (ADS)
Pir Gümüş, H.; Tamer, Ö.; Avcı, D.; Atalay, Y.
2016-01-01
Quantum chemical calculations of the ground state energy, the highest and lowest energy conformers and vibrational wavenumbers of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one have been performed by using Gaussian 09 program. B3LYP and HSEH1PBE levels of density functional theory with the 6-311++G(d,p) basis set have been used to perform above-mentioned calculations. The vibrational wavenumbers have been assigned on the basis of potential energy distribution analysis. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. The frontier molecular orbitals have been simulated, and obtained small energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital energies has confirmed that charge transfer occurs within title compound. Nonlinear optical behavior of the title compound has been investigated by determining electric dipole moment, polarizability and hyperpolarizability. Finally, the molecular electrostatic potential surface and density of state have been simulated to find more reactive sites for electrophilic and nucleophilic attack.
Sanfilippo, Antonio P.
2005-12-27
Graph theory is a branch of discrete combinatorial mathematics that studies the properties of graphs. The theory was pioneered by the Swiss mathematician Leonhard Euler in the 18th century, commenced its formal development during the second half of the 19th century, and has witnessed substantial growth during the last seventy years, with applications in areas as diverse as engineering, computer science, physics, sociology, chemistry and biology. Graph theory has also had a strong impact in computational linguistics by providing the foundations for the theory of features structures that has emerged as one of the most widely used frameworks for the representation of grammar formalisms.
Dufwenberg, Martin
2011-03-01
Game theory is a toolkit for examining situations where decision makers influence each other. I discuss the nature of game-theoretic analysis, the history of game theory, why game theory is useful for understanding human psychology, and why game theory has played a key role in the recent explosion of interest in the field of behavioral economics. WIREs Cogni Sci 2011 2 167-173 DOI: 10.1002/wcs.119 For further resources related to this article, please visit the WIREs website.
NASA Astrophysics Data System (ADS)
Solari, Soren; Smith, Andrew; Minnett, Rupert; Hecht-Nielsen, Robert
2008-06-01
Confabulation Theory [Hecht-Nielsen R. Confabulation theory. Springer-Verlag; 2007] is the first comprehensive theory of human and animal cognition. Here, we briefly describe Confabulation Theory and discuss experimental results that suggest the theory is correct. Simply put, Confabulation Theory proposes that thinking is like moving. In humans, the theory postulates that there are roughly 4000 thalamocortical modules, the “muscles of thought”. Each module performs an internal competition ( confabulation) between its symbols, influenced by inputs delivered via learned axonal associations with symbols in other modules. In each module, this competition is controlled, as in an individual muscle, by a single graded (i.e., analog) thought control signal. The final result of this confabulation process is a single active symbol, the expression of which also results in launching of action commands that trigger and control subsequent movements and/or thought processes. Modules are manipulated in groups under coordinated, event-contingent control, in a similar manner to our 700 muscles. Confabulation Theory hypothesizes that the control of thinking is a direct evolutionary outgrowth of the control of movement. Establishing a complete understanding of Confabulation Theory will require launching and sustaining a massive new phalanx of confabulation neuroscience research.
Gordon, Elijah E.; Xiang, Hongjun; Koehler, Jurgen; ...
2016-03-01
The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4 and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of DFT calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na2IrO3,more » both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir4+ spin orientation of Na2IrO3 should have nonzero components along the c- and a-axes directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir4+ ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir4+ ions are less negative in Na2IrO3 than in Sr3NiIrO6, Sr2IrO4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. As a result, the spin-orbital entanglement for the 5d spin-half ions Ir4+ is not as strong as has been assumed lately.« less
NASA Astrophysics Data System (ADS)
Sandeep; D, P. Rai; A, Shankar; M, P. Ghimire; Anup Pradhan, Sakhya; T, P. Sinha; R, Khenata; S, Bin Omran; R, K. Thapa
2016-06-01
The structural, electronic, and magnetic properties of the Nd-doped Rare earth aluminate, La1-x Nd x AlO3 (x = 0% to 100%) alloys are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory. The effects of the Nd substitution in LaAlO3 are studied using the supercell calculations. The computed electronic structure with the modified Becke-Johnson (mBJ) potential based approximation indicates that the La1-x Nd x AlO3 alloys may possess half-metallic (HM) behaviors when doped with Nd of a finite density of states at the Fermi level (E F). The direct and indirect band gaps are studied each as a function of x which is the concentration of Nd-doped LaAlO3. The calculated magnetic moments in the La1-x Nd x AlO3 alloys are found to arise mainly from the Nd-4f state. A probable half-metallic nature is suggested for each of these systems with supportive integral magnetic moments and highly spin-polarized electronic structures in these doped systems at E F. The observed decrease of the band gap with the increase in the concentration of Nd doping in LaAlO3 is a suitable technique for harnessing useful spintronic and magnetic devices. Project supported by the DST-SERB, Dy (Grant No. SERB/3586/2013-14), the UGCBSR, FRPS (Grant No. F.30-52/2014), the UGC (New Delhi, India) Inspire Fellowship DST (India), and the Deanship of Scientific Research at King Saud University (Grant No. RPG-VPP-088). M P Ghimire thanks the Alexander von Humboldt Foundation, Germany for the financial support.
Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji
2014-10-21
We report reaction paths starting from N({sup 2}D) + H{sub 2}O for doublet spin states, D{sub 0} and D{sub 1}. The potential energy surfaces are explored in an automated fashion using the global reaction route mapping strategy. The critical points and reaction paths have been fully optimized at the complete active space second order perturbation theory level taking all valence electrons in the active space. In addition to direct dissociation pathways that would be dominant, three roaming processes, two roaming dissociation, and one roaming isomerization: (1) H{sub 2}ON → H–O(H)N → H–HON → NO({sup 2}Π) + H{sub 2}, (2) cis-HNOH → HNO–H → H–HNO → NO + H{sub 2}, (3) H{sub 2}NO → H–HNO → HNO–H → trans-HNOH, are confirmed on the D{sub 0} surface.
NASA Astrophysics Data System (ADS)
Je, U. K.; Lee, M. S.; Cho, H. S.; Hong, D. K.; Park, Y. O.; Park, C. K.; Cho, H. M.; Choi, S. I.; Woo, T. H.
2015-06-01
In practical applications of three-dimensional (3D) tomographic imaging, there are often challenges for image reconstruction from insufficient sampling data. In computed tomography (CT), for example, image reconstruction from sparse views and/or limited-angle (<360°) views would enable fast scanning with reduced imaging doses to the patient. In this study, we investigated and implemented a reconstruction algorithm based on the compressed-sensing (CS) theory, which exploits the sparseness of the gradient image with substantially high accuracy, for potential applications to low-dose, high-accurate dental cone-beam CT (CBCT). We performed systematic simulation works to investigate the image characteristics and also performed experimental works by applying the algorithm to a commercially-available dental CBCT system to demonstrate its effectiveness for image reconstruction in insufficient sampling problems. We successfully reconstructed CBCT images of superior accuracy from insufficient sampling data and evaluated the reconstruction quality quantitatively. Both simulation and experimental demonstrations of the CS-based reconstruction from insufficient data indicate that the CS-based algorithm can be applied directly to current dental CBCT systems for reducing the imaging doses and further improving the image quality.
NASA Technical Reports Server (NTRS)
Epton, Michael A.; Magnus, Alfred E.
1990-01-01
An outline of the derivation of the differential equation governing linear subsonic and supersonic potential flow is given. The use of Green's Theorem to obtain an integral equation over the boundary surface is discussed. The engineering techniques incorporated in the Panel Aerodynamics (PAN AIR) program (a discretization method which solves the integral equation for arbitrary first order boundary conditions) are then discussed in detail. Items discussed include the construction of the compressibility transformation, splining techniques, imposition of the boundary conditions, influence coefficient computation (including the concept of the finite part of an integral), computation of pressure coefficients, and computation of forces and moments. Principal revisions to version 3.0 are the following: (1) appendices H and K more fully describe the Aerodynamic Influence Coefficient (AIC) construction; (2) appendix L now provides a complete description of the AIC solution process; (3) appendix P is new and discusses the theory for the new FDP module (which calculates streamlines and offbody points); and (4) numerous small corrections and revisions reflecting the MAG module rewrite.
NASA Astrophysics Data System (ADS)
Maurer, Reinhard J.; Reuter, Karsten
2013-07-01
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion Δ-self-consistent field method by Gavnholt et al. [Phys. Rev. B 78, 075441 (2008)], 10.1103/PhysRevB.78.075441 presents an efficient alternative to time consuming quasi-particle calculations. In this method, the standard Kohn-Sham equations of density-functional theory are solved with the constraint of a non-equilibrium occupation in a region of Hilbert-space resembling gas-phase orbitals of the adsorbate. In this work, we discuss the applicability of this method for the excited-state dynamics of metal-surface mounted organic adsorbates, specifically in the context of molecular switching. We present necessary advancements to allow for a consistent quality description of excited-state potential-energy surfaces (PESs), and illustrate the concept with the application to Azobenzene adsorbed on Ag(111) and Au(111) surfaces. We find that the explicit inclusion of substrate electronic states modifies the topologies of intra-molecular excited-state PESs of the molecule due to image charge and hybridization effects. While the molecule in gas phase shows a clear energetic separation of resonances that induce isomerization and backreaction, the surface-adsorbed molecule does not. The concomitant possibly simultaneous induction of both processes would lead to a significantly reduced switching efficiency of such a mechanism.
Observer Localization in Multiverse Theories
NASA Astrophysics Data System (ADS)
Hutter, Marcus
2011-11-01
The progression of theories suggested for our world, from ego- to geo- to helio-centric models to universe and multiverse theories and beyond, shows one tendency: The size of the described worlds increases, with humans being expelled from their center to ever more remote and random locations. If pushed too far, a potential theory of everything (TOE) is actually more a theories of nothing (TON). Indeed such theories have already been developed. I show that including observer localization into such theories is necessary and su_cient to avoid this problem. I develop a quantitative recipe to identify TOEs and distinguish them from TONs and theories in-between. This precisely shows what the problem is with some recently suggested universal TOEs.
[Shedding light on chaos theory].
Chou, Shieu-Ming
2004-06-01
Gleick (1987) said that only three twentieth century scientific theories would be important enough to continue be of use in the twenty-first century: The Theory of Relativity, Quantum Theory, and Chaos Theory. Chaos Theory has become a craze which is being used to forge a new scientific system. It has also been extensively applied in a variety of professions. The purpose of this article is to introduce chaos theory and its nursing applications. Chaos is a sign of regular order. This is to say that chaos theory emphasizes the intrinsic potential for regular order within disordered phenomena. It is to be hoped that this article will inspire more nursing scientists to apply this concept to clinical, research, or administrative fields in our profession.
ERIC Educational Resources Information Center
Koschmann, Timothy; Roschelle, Jeremy; Nardi, Bonnie A.
1998-01-01
Includes three articles that discuss activity theory, based on "Context and Consciousness." Topics include human-computer interaction; computer interfaces; hierarchical structuring; mediation; contradictions and development; failure analysis; and designing educational technology. (LRW)
Functional theories of thermoelectric phenomena
NASA Astrophysics Data System (ADS)
Eich, F. G.; Di Ventra, M.; Vignale, G.
2017-02-01
We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by introducing the formal structure of thermal density functional theory, a density functional theory with two basic variables—the density and the energy density—and two conjugate fields—the ordinary scalar potential and Luttinger’s thermomechanical potential. The static version of this theory is contrasted with the familiar finite-temperature density functional theory, in which only the density is a variable. We then proceed to constructing the full time-dependent non equilibrium theory, including the practically important Kohn-Sham equations that go with it. The theory is shown to recover standard results of the Landauer theory for thermal transport in the steady state, while showing greater flexibility by allowing a description of fast thermal response, temperature oscillations and related phenomena. Several results are presented here for the first time, i.e. the proof of invertibility of the thermal response function in the linear regime, the full expression of the thermal currents in the presence of Luttinger’s thermomechanical potential, an explicit prescription for the evaluation of the Kohn-Sham potentials in the adiabatic local density approximation, a detailed discussion of the leading dissipative corrections to the adiabatic local density approximation and the thermal corrections to the resistivity that follow from it.
Theory of hydromagnetic turbulence
NASA Technical Reports Server (NTRS)
Montgomery, D.
1983-01-01
The present state of MHD turbulence theory as a possible solar wind research tool is surveyed. The theory is statistical, and does not make statements about individual events. The ensembles considered typically have individual realizations which differ qualitatively, unlike equilibrium statistical mechanics. Most of the theory deals with highly symmetric situations; most of these symmetries have yet to be tested in the solar wind. The applicability of MHD itself to solar wind parameters is highly questionable; yet it has no competitors, as a potentially comprehensive dynamical description. The purpose of solar wind research require sharper articulation. If they are to understand radial turbulent plasma flows from spheres, laboratory experiments and numerical solution of equations of motion may be cheap alternative to spacecraft. If "real life" information is demanded, multiple spacecraft with variable separation may be necessary to go further. The principal emphasis in the theory so far has been on spectral behavior for spatial covariances in wave number space. There is no respectable theory of these for highly anisotropic situations. A rather slow development of theory acts as a brake on justifiable measurement, at this point.
Theory of heterogeneous viscoelasticity
NASA Astrophysics Data System (ADS)
Schirmacher, Walter; Ruocco, Giancarlo; Mazzone, Valerio
2016-03-01
We review a new theory of viscoelasticity of a glass-forming viscous liquid near and below the glass transition. In our model, we assume that each point in the material has a specific viscosity, which varies randomly in space according to a fluctuating activation free energy. We include a Maxwellian elastic term, and assume that the corresponding shear modulus fluctuates as well with the same distribution as that of the activation barriers. The model is solved in coherent potential approximation, for which a derivation is given. The theory predicts an Arrhenius-type temperature dependence of the viscosity in the vanishing frequency limit, independent of the distribution of the activation barriers. The theory implies that this activation energy is generally different from that of a diffusing particle with the same barrier height distribution. If the distribution of activation barriers is assumed to have the Gaussian form, the finite-frequency version of the theory describes well the typical low-temperature alpha relaxation peak of glasses. Beta relaxation can be included by adding another Gaussian with centre at much lower energies than that is responsible for the alpha relaxation. At high frequencies, our theory reduces to the description of an elastic medium with spatially fluctuating elastic moduli (heterogeneous elasticity theory), which explains the occurrence of the boson peak-related vibrational anomalies of glasses.
NASA Astrophysics Data System (ADS)
Bolmatov, Dima; Bastrukov, S.; Lai, P.-Y.; Molodtsova, I.
2014-07-01
A fundamental task of statistical physics is to predict the system's statistical properties and compare them with observable data. We formulate the theory of dipolaron solutions and analyze the screening effects for permanent and field-induced dipolarons. The mathematical treatment of the collective behavior and microscopical morphology of dipolaron solutions are discussed. The presented computations show that the electric field shielding of dipolarons in dielectric nanosolutions is quite different from that of counterionic nano-complexes of Debye-Hückel theory of electrolytes. The limiting case of screening length λ=0 in dipolaron solutions corresponds to Coulomb's law for the potential and field of uniformly charged sphere.
Effective theories of universal theories
Wells, James D.; Zhang, Zhengkang
2016-01-20
It is well-known but sometimes overlooked that constraints on the oblique parameters (most notably S and T parameters) are generally speaking only applicable to a special class of new physics scenarios known as universal theories. The oblique parameters should not be associated with Wilson coefficients in a particular operator basis in the effective field theory (EFT) framework, unless restrictions have been imposed on the EFT so that it describes universal theories. Here, we work out these restrictions, and present a detailed EFT analysis of universal theories. We find that at the dimension-6 level, universal theories are completely characterized by 16more » parameters. They are conveniently chosen to be: 5 oblique parameters that agree with the commonly-adopted ones, 4 anomalous triple-gauge couplings, 3 rescaling factors for the h3, hff, hV V vertices, 3 parameters for hV V vertices absent in the Standard Model, and 1 four-fermion coupling of order yf2. Furthermore, all these parameters are defined in an unambiguous and basis-independent way, allowing for consistent constraints on the universal theories parameter space from precision electroweak and Higgs data.« less
Effective theories of universal theories
Wells, James D.; Zhang, Zhengkang
2016-01-20
It is well-known but sometimes overlooked that constraints on the oblique parameters (most notably S and T parameters) are generally speaking only applicable to a special class of new physics scenarios known as universal theories. The oblique parameters should not be associated with Wilson coefficients in a particular operator basis in the effective field theory (EFT) framework, unless restrictions have been imposed on the EFT so that it describes universal theories. Here, we work out these restrictions, and present a detailed EFT analysis of universal theories. We find that at the dimension-6 level, universal theories are completely characterized by 16 parameters. They are conveniently chosen to be: 5 oblique parameters that agree with the commonly-adopted ones, 4 anomalous triple-gauge couplings, 3 rescaling factors for the h^{3}, hff, hV V vertices, 3 parameters for hV V vertices absent in the Standard Model, and 1 four-fermion coupling of order yf^{2}. Furthermore, all these parameters are defined in an unambiguous and basis-independent way, allowing for consistent constraints on the universal theories parameter space from precision electroweak and Higgs data.
Conference on Operator Theory, Wavelet Theory and Control Theory
1993-09-30
Bourbaki 662 (1985-1986). [9] Meyer, Y., Ondelettes et operateurs I, Hermann editeurs des sciences et des arts, 1990. [10] Natanson, I. P., Theory of...OPERATOR THEORY , WAVELET THEORY & CONTROL THEORY (U)F 6. AUTHOR(S) 2304/ES Professor Xingde Dai F49620-93-1-0180 7. PERFORMING ORGANIZATION NAME(S) AND...1STRIBUTION IS UNLIMITED UTL 13. ABSTRACT (Maximum 200 words) The conference on Interaction Between Operator Theory , Wavelet Theory and Control Theory
ERIC Educational Resources Information Center
Sferra, Bobbie A.; Paddock, Susan C.
This booklet describes various theoretical aspects of leadership, including the proper exercise of authority, effective delegation, goal setting, exercise of control, assignment of responsibility, performance evaluation, and group process facilitation. It begins by describing the evolution of general theories of leadership from historic concepts…
Theory Survey or Survey Theory?
ERIC Educational Resources Information Center
Dean, Jodi
2010-01-01
Matthew Moore's survey of political theorists in U.S. American colleges and universities is an impressive contribution to political science (Moore 2010). It is the first such survey of political theory as a subfield, the response rate is very high, and the answers to the survey questions provide new information about how political theorists look…
Random potentials and cosmological attractors
NASA Astrophysics Data System (ADS)
Linde, Andrei
2017-02-01
I show that the problem of realizing inflation in theories with random potentials of a limited number of fields can be solved, and agreement with the observational data can be naturally achieved if at least one of these fields has a non-minimal kinetic term of the type used in the theory of cosmological α-attractors.
Icenhower, Jonathan P.
2015-06-23
Transition-state theory (TST) is a successful theory for understanding many different types of reactions, but its application to mineral-water systems has not been successful, especially as the system approaches saturation with respect to a rate-limiting phase. A number of investigators have proposed alternate frameworks for using the kinetic rate data to construct models of dissolution, including Truesdale (Aquat Geochem, 2015; this issue). This alternate approach has been resisted, in spite of self-evident discrepancies between TST expectations and the data. The failure of TST under certain circumstances is a result of the presence of metastable intermediaries or reaction layers that formmore » on the surface of reacting solids, and these phenomena are not anticipated by the current theory. Furthermore, alternate approaches, such as the shrinking object model advocated by Truesdale, represent a potentially important avenue for advancing the science of dissolution kinetics.« less
Icenhower, Jonathan P.
2015-06-23
Transition-state theory (TST) is a successful theory for understanding many different types of reactions, but its application to mineral-water systems has not been successful, especially as the system approaches saturation with respect to a rate-limiting phase. A number of investigators have proposed alternate frameworks for using the kinetic rate data to construct models of dissolution, including Truesdale (Aquat Geochem, 2015; this issue). This alternate approach has been resisted, in spite of self-evident discrepancies between TST expectations and the data. The failure of TST under certain circumstances is a result of the presence of metastable intermediaries or reaction layers that form on the surface of reacting solids, and these phenomena are not anticipated by the current theory. Furthermore, alternate approaches, such as the shrinking object model advocated by Truesdale, represent a potentially important avenue for advancing the science of dissolution kinetics.
Unified theory of nonlinear electrodynamics and gravity
Torres-Gomez, Alexander; Krasnov, Kirill; Scarinci, Carlos
2011-01-15
We describe a class of unified theories of electromagnetism and gravity. The Lagrangian is of the BF type, with a potential for the B field, the gauge group is U(2) (complexified). Given a choice of the potential function the theory is a deformation of (complex) general relativity and electromagnetism, and describes just two propagating polarizations of the graviton and two of the photon. When gravity is switched off the theory becomes the usual nonlinear electrodynamics with a general structure function. The Einstein-Maxwell theory can be recovered by sending some of the parameters of the defining potential to zero, but for any generic choice of the potential the theory is indistinguishable from Einstein-Maxwell at low energies. A real theory is obtained by imposing suitable reality conditions. We also study the spherically-symmetric solution and show how the usual Reissner-Nordstrom solution is recovered.
Fromager, Emmanuel; Jensen, Hans Joergen Aa.
2010-02-15
A rigorous combination of multireference perturbation theory and density functional theory (DFT) is proposed. Based on a range separation of the regular two-electron Coulomb interaction, it combines a short-range density functional with second-order strongly contracted n-electron valence state perturbation theory (sc-NEVPT2). The huge advantage of the sc-NEVPT2 approach is that the density is unchanged through first order due to a generalized-Brillouin-type theorem so that the computationally cumbersome self-consistency contribution of short-range DFT to the second-order energy correction equals zero. The method yields very promising results for the van der Waals systems Be{sub 2}, Mg{sub 2}, and Ca{sub 2}; including the multireference system Be{sub 2}.
Supersymmetric extensions of K field theories
NASA Astrophysics Data System (ADS)
Adam, C.; Queiruga, J. M.; Sanchez-Guillen, J.; Wereszczynski, A.
2012-02-01
We review the recently developed supersymmetric extensions of field theories with non-standard kinetic terms (so-called K field theories) in two an three dimensions. Further, we study the issue of topological defect formation in these supersymmetric theories. Specifically, we find supersymmetric K field theories which support topological kinks in 1+1 dimensions as well as supersymmetric extensions of the baby Skyrme model for arbitrary nonnegative potentials in 2+1 dimensions.
Elements Of Theory Of Multidimensional Complex Variables
NASA Technical Reports Server (NTRS)
Martin, E. Dale
1993-01-01
Two reports describe elements of theory of multidimensional complex variables, with emphasis on three dimensions. First report introduces general theory. Second, presents further developments in theory of analytic functions of single three-dimensional variable and applies theory to representation of ideal flows. Results of preliminary studies suggest analytic functions of new three-dimensional complex variables useful in numerous applications, including representing of three-dimensional flows and potentials.
Inflation in anisotropic scalar-tensor theories
NASA Technical Reports Server (NTRS)
Pimentel, Luis O.; Stein-Schabes, Jaime
1988-01-01
The existence of an inflationary phase in anisotropic Scalar-Tensor Theories is investigated by means of a conformal transformation that allows us to rewrite these theories as gravity minimally coupled to a scalar field with a nontrivial potential. The explicit form of the potential is then used and the No Hair Theorem concludes that there is an inflationary phase in all open or flat anisotropic spacetimes in these theories. Several examples are constructed where the effect becomes manifest.
1980-06-25
new experiments at 30 m ( 4 ATA) is appropriate for comparing N2 and He with respect to half times and surfacing ratios. Table 4 demonstrates the...THEORY C4 i t44 4 ’I9 41-*1 ai4 p80 7 10 009 UM"tUBNC*nm N4MDOf 29WS (DT) 6-25-80 The Seventeenth Undersea Medical Society Workshop DECOMPRESSION...Hamilton, Jr., Ph.D. Edward L Beckman, M.D. Hamilton Research Ltd. University of Hawaii 80 Grove Street School of Medicine Tarrytown, New York 10591
Optimality theory in phonological acquisition.
Barlow, J A; Gierut, J A
1999-12-01
This tutorial presents an introduction to the contemporary linguistic framework known as optimality theory (OT). The basic assumptions of this constraint-based theory as a general model of grammar are first outlined, with formal notation being defined and illustrated. Concepts unique to the theory, including "emergence of the unmarked," are also described. OT is then examined more specifically within the context of phonological acquisition. The theory is applied in descriptions of children's common error patterns, observed inter- and intrachild variation, and productive change over time. The particular error patterns of fronting, stopping, final-consonant deletion, and cluster simplification are considered from an OT perspective. The discussion concludes with potential clinical applications and extensions of the theory to the diagnosis and treatment of children with functional phonological disorders.
NASA Astrophysics Data System (ADS)
Jejjala, Vishnumohan
2002-01-01
This Thesis explores aspects of superstring theory on orbifold spaces and applies some of the intuition gleaned from the study of the non-commutative geometry of space-time to understanding the fractional quantum Hall effect. The moduli space of vacua of marginal and relevant deformations of N = 4 super-Yang-Mills gauge theory in four dimensions is interpreted in terms of non-commutative geometry. A formalism for thinking about the algebraic geometry of the moduli space is developed. Within this framework, the representation theory of the algebras studied provides a natural exposition of D-brane fractionation. The non-commutative moduli space of deformations preserving N = 1 supersymmetry is examined in detail through various examples. In string theory, by the AdS/CFT correspondence, deformations of the N = 4 field theory are dual to the near-horizon geometries of D-branes on orbifolds of AdS5 x S 5. The physics of D-branes on the dual AdS backgrounds is explored. Quivers encapsulate the matter content of supersymmetric field theories on the worldvolumes of D-branes at orbifold singularities. New techniques for constructing quivers are presented here. When N is a normal subgroup of a finite group G, the quiver corresponding to fixed points of the orbifold M/G is computed from a G/N action on the quiver corresponding to M/G . These techniques prove useful for constructing non-Abelian quivers and for examining discrete torsion orbifolds. Quivers obtained through our constructions contain interesting low-energy phenomenology. The matter content on a brane at an isolated singularity of the Delta27 orbifold embeds the Standard Model. The symmetries of the quiver require exactly three generations of fields in the particle spectrum. Lepton masses are suppressed relative to quark masses because lepton Yukawa couplings do not appear in the superpotential. Lepton masses are generated through the Kahler potential and are related to the supersymmetry breaking scale. The model
Theories and theorizers: a contextual approach to theories of cognition.
Barutta, Joaquín; Cornejo, Carlos; Ibáñez, Agustín
2011-06-01
An undisputable characteristic of cognitive science is its enormous diversity of theories. Not surprisingly, these often belong to different paradigms that focus on different processes and levels of analysis. A related problem is that researchers of cognition frequently seem to ascribe to incompatible approaches to research, creating a Tower of Babel of cognitive knowledge. This text presents a pragmatic model of meta-theoretical analysis, a theory conceived of to examine other theories, which allows cognitive theories to be described, integrated and compared. After a brief introduction to meta-theoretical analysis in cognitive science, the dynamic and structural components of a theory are described. The analysis of conceptual mappings between components and explanation strategies is also described, as well as the processes of intra-theory generalization and inter-theory comparison. The various components of the meta-theoretical model are presented with examples of different cognitive theories, mainly focusing on two current approaches to research: The dynamical approach to cognition and the computer metaphor of mind. Finally, two potential counter arguments to the model are presented and discussed.
Jones, Dean P.
2015-01-01
Metazoan genomes encode exposure memory systems to enhance survival and reproductive potential by providing mechanisms for an individual to adjust during lifespan to environmental resources and challenges. These systems are inherently redox networks, arising during evolution of complex systems with O2 as a major determinant of bioenergetics, metabolic and structural organization, defense, and reproduction. The network structure decreases flexibility from conception onward due to differentiation and cumulative responses to environment (exposome). The redox theory of aging is that aging is a decline in plasticity of genome–exposome interaction that occurs as a consequence of execution of differentiation and exposure memory systems. This includes compromised mitochondrial and bioenergetic flexibility, impaired food utilization and metabolic homeostasis, decreased barrier and defense capabilities and loss of reproductive fidelity and fecundity. This theory accounts for hallmarks of aging, including failure to maintain oxidative or xenobiotic defenses, mitochondrial integrity, proteostasis, barrier structures, DNA repair, telomeres, immune function, metabolic regulation and regenerative capacity. PMID:25863726
2015-01-01
Health is regulated by homeostasis, a property of all living things. Homeostasis maintains equilibrium at set-points using feedback loops for optimum functioning of the organism. Imbalances in homeostasis causing overweight and obesity are evident in more than 1 billion people. In a new theory, homeostatic obesity imbalance is attributed to a hypothesized ‘Circle of Discontent’, a system of feedback loops linking weight gain, body dissatisfaction, negative affect and over-consumption. The Circle of Discontent theory is consistent with an extensive evidence base. A four-armed strategy to halt the obesity epidemic consists of (1) putting a stop to victim-blaming, stigma and discrimination; (2) devalorizing the thin-ideal; (3) reducing consumption of energy-dense, low-nutrient foods and drinks; and (4) improving access to plant-based diets. If fully implemented, interventions designed to restore homeostasis have the potential to halt the obesity epidemic. PMID:28070357
Homeostatic theory of obesity.
Marks, David F
2015-01-01
Health is regulated by homeostasis, a property of all living things. Homeostasis maintains equilibrium at set-points using feedback loops for optimum functioning of the organism. Imbalances in homeostasis causing overweight and obesity are evident in more than 1 billion people. In a new theory, homeostatic obesity imbalance is attributed to a hypothesized 'Circle of Discontent', a system of feedback loops linking weight gain, body dissatisfaction, negative affect and over-consumption. The Circle of Discontent theory is consistent with an extensive evidence base. A four-armed strategy to halt the obesity epidemic consists of (1) putting a stop to victim-blaming, stigma and discrimination; (2) devalorizing the thin-ideal; (3) reducing consumption of energy-dense, low-nutrient foods and drinks; and (4) improving access to plant-based diets. If fully implemented, interventions designed to restore homeostasis have the potential to halt the obesity epidemic.
NASA Astrophysics Data System (ADS)
Karkheck, John; Stell, George
1981-08-01
A kinetic mean-field theory for the evolution of the one-particle distribution function is derived from maximizing the entropy. For a potential with a hard-sphere core plus tail, the resulting theory treats the hard-core part as in the revised Enskog theory. The tail, weighted by the hard-sphere pair distribution function, appears linearly in a mean-field term. The kinetic equation is accompanied by an entropy functional for which an H theorem was proven earlier. The revised Enskog theory is obtained by setting the potential tail to zero, the Vlasov equation is obtained by setting the hard-sphere diameter to zero, and an equation of the Enskog-Vlasov type is obtained by effecting the Kac limit on the potential tail. At equilibrium, the theory yields a radial distribution function that is given by the hard-sphere reference system and thus furnishes through the internal energy a thermodynamic description which is exact to first order in inverse temperature. A second natural route to thermodynamics (from the momentum flux which yields an approximate equation of state) gives somewhat different results; both routes coincide and become exact in the Kac limit. Our theory furnishes a conceptual basis for the association in the heuristically based modified Enskog theory (MET) of the contact value of the radial distribution function with the ''thermal pressure'' since this association follows from our theory (using either route to thermodynamics) and moreover becomes exact in the Kac limit. Our transport theory is readily extended to the general case of a soft repulsive core, e.g., as exhibited by the Lennard-Jones potential, via by-now-standard statistical-mechanical methods involving an effective hard-core potential, thus providing a self-contained statistical-mechanical basis for application to such potentials that is lacking in the standard versions of the MET. We obtain very good agreement with experiment for the thermal conductivity and shear viscosity of several
Rapid Variations in Spacecraft Potential
1977-06-06
by causing arcing between the surfaces. In this report, the question of the time rate of change of satellite potential is studied. Theory and...observations are reviewed to give estimates of the time rate of change in potentials encountered at synchronous orbit. A clear need for future study is
NASA Astrophysics Data System (ADS)
Suprayoga, E.; Nugroho, A. A.; Polyakov, A. O.; Palstra, T. T. M.; Watanabe, I.
2014-12-01
The ab-initio density functional theory analysis was applied to metal-organic hybrids, (C2H5NH3)2CuCl4 (EA) and (C6H5CH2CH2NH3)2CuCl4 (PEA), in order to estimate possible muons stopping positions. Six potential minimum positions and eight ones were revealed in PA and PEA, respectively. Those potential minimum positions can be regarded as initial stopping positions of injected muons. All of expected potential minimum points in EA were near and around the apical Cl and the CuCl2 plane of the CuCl6 octahedra. Instead, in the case of PEA, two of eight positions were close to the phenyl ring giving a possibility that there would be muon states which couple surrounding electrons via a radical formation.
Perturbation theory in the Hamiltonian approach to Yang-Mills theory in Coulomb gauge
Campagnari, Davide R.; Reinhardt, Hugo; Weber, Axel
2009-07-15
We study the Hamiltonian approach to Yang-Mills theory in Coulomb gauge in Rayleigh-Schroedinger perturbation theory. The static gluon and ghost propagator as well as the potential between static color sources are calculated to one-loop order. Furthermore, the one-loop {beta} function is calculated from both the ghost-gluon vertex and the static potential and found to agree with the result of covariant perturbation theory.
Information: theory, brain, and behavior.
Jensen, Greg; Ward, Ryan D; Balsam, Peter D
2013-11-01
In the 65 years since its formal specification, information theory has become an established statistical paradigm, providing powerful tools for quantifying probabilistic relationships. Behavior analysis has begun to adopt these tools as a novel means of measuring the interrelations between behavior, stimuli, and contingent outcomes. This approach holds great promise for making more precise determinations about the causes of behavior and the forms in which conditioning may be encoded by organisms. In addition to providing an introduction to the basics of information theory, we review some of the ways that information theory has informed the studies of Pavlovian conditioning, operant conditioning, and behavioral neuroscience. In addition to enriching each of these empirical domains, information theory has the potential to act as a common statistical framework by which results from different domains may be integrated, compared, and ultimately unified.
Generalized Brans-Dicke theories
De Felice, Antonio; Tsujikawa, Shinji E-mail: shinji@rs.kagu.tus.ac.jp
2010-07-01
In Brans-Dicke theory a non-linear self interaction of a scalar field φ allows a possibility of realizing the late-time cosmic acceleration, while recovering the General Relativistic behavior at early cosmological epochs. We extend this to more general modified gravitational theories in which a de Sitter solution for dark energy exists without using a field potential. We derive a condition for the stability of the de Sitter point and study the background cosmological dynamics of such theories. We also restrict the allowed region of model parameters from the demand for the avoidance of ghosts and instabilities. A peculiar evolution of the field propagation speed allows us to distinguish those theories from the ΛCDM model.
INFORMATION: THEORY, BRAIN, AND BEHAVIOR
Jensen, Greg; Ward, Ryan D.; Balsam, Peter D.
2016-01-01
In the 65 years since its formal specification, information theory has become an established statistical paradigm, providing powerful tools for quantifying probabilistic relationships. Behavior analysis has begun to adopt these tools as a novel means of measuring the interrelations between behavior, stimuli, and contingent outcomes. This approach holds great promise for making more precise determinations about the causes of behavior and the forms in which conditioning may be encoded by organisms. In addition to providing an introduction to the basics of information theory, we review some of the ways that information theory has informed the studies of Pavlovian conditioning, operant conditioning, and behavioral neuroscience. In addition to enriching each of these empirical domains, information theory has the potential to act as a common statistical framework by which results from different domains may be integrated, compared, and ultimately unified. PMID:24122456
NASA Astrophysics Data System (ADS)
Riyopoulos, Spilios
1996-03-01
A guiding center fluid theory is applied to model steady-state, single mode, high-power magnetron operation. A hub of uniform, prescribed density, feeds the current spokes. The spoke charge follows from the continuity equation and the incompressibility of the guiding center flow. Included are the spoke self-fields (DC and AC), obtained by an expansion around the unperturbed (zero-spoke charge) flow in powers of ν/V1, ν, and V1 being the effective charge density and AC amplitude. The spoke current is obtained as a nonlinear function of the detuning from the synchronous (Buneman-Hartree, BH) voltage Vs; the spoke charge is included in the self-consistent definition of Vs. It is shown that there is a DC voltage region of width ‖V-Vs‖˜V1, where the spoke width is constant and the spoke current is simply proportional to the AC voltage. The magnetron characteristic curves are ``flat'' in that range, and are approximated by a linear expansion around Vs. The derived formulas differ from earlier results [J. F. Hull, in Cross Field Microwave Devices, edited by E. Okress (Academic, New York, 1961), pp. 496-527] in (a) there is no current cutoff at synchronism; the tube operates well below as well above the BH voltage; (b) the characteristics are single valued within the synchronous voltage range; (c) the hub top is not treated as virtual cathode; and (d) the hub density is not equal to the Brillouin density; comparisons with tube measurements show the best agreement for hub density near half the Brillouin density. It is also shown that at low space charge and low power the gain curve is symmetric relative to the voltage (frequency) detuning. While symmetry is broken at high-power/high space charge magnetron operation, the BH voltage remains between the current cutoff voltages.
Decidability of formal theories and hyperincursivity theory
NASA Astrophysics Data System (ADS)
Grappone, Arturo G.
2000-05-01
This paper shows the limits of the Proof Standard Theory (briefly, PST) and gives some ideas of how to build a proof anticipatory theory (briefly, PAT) that has no such limits. Also, this paper considers that Gödel's proof of the undecidability of Principia Mathematica formal theory is not valid for axiomatic theories that use a PAT to build their proofs because the (hyper)incursive functions are self-representable.
Vocation in theology-based nursing theories.
Lundmark, Mikael
2007-11-01
By using the concepts of intrinsicality/extrinsicality as analytic tools, the theology-based nursing theories of Ann Bradshaw and Katie Eriksson are analyzed regarding their explicit and/or implicit understanding of vocation as a motivational factor for nursing. The results show that both theories view intrinsic values as guarantees against reducing nursing practice to mechanistic applications of techniques and as being a way of reinforcing a high ethical standard. The theories explicitly (Bradshaw) or implicitly (Eriksson) advocate a vocational understanding of nursing as being essential for nursing theories. Eriksson's theory has a potential for conceptualizing an understanding of extrinsic and intrinsic motivational factors for nursing but one weakness in the theory could be the risk of slipping over to moral judgments where intrinsic factors are valued as being superior to extrinsic. Bradshaw's theory is more complex and explicit in understanding the concept of vocation and is theologically more plausible, although also more confessional.
Are Advanced Potentials Anomalous?
NASA Astrophysics Data System (ADS)
Ibison, Michael
2006-10-01
Advanced electromagnetic potentials are indigenous to the classical Maxwell theory. Generally however they are deemed undesirable and are forcibly excluded, destroying the theory's inherent time-symmetry. We investigate the reason for this, pointing out that it is not necessary and in some cases is counter-productive. We then focus on the direct-action theory in which the advanced and retarded contributions are present symmetrically, with no opportunity supplement the particular integral solution of the wave equation with an arbitrary complementary function. One then requires a plausible explanation for the observed broken symmetry that, commonly, is understood cannot be met by the Wheeler-Feynman mechanism because the necessary boundary condition cannot be satisfied in acceptable cosmologies. We take this opportunity to argue that the boundary condition is already met by all expanding cosmologies simply as a result of cosmological red-shift. A consequence is that the cosmological and thermodynamic arrows of time can be equated, the direct action version of EM is preferred, and that advanced potentials are ubiquitous.
NASA Astrophysics Data System (ADS)
Goldstein, Sheldon; Struyve, Ward
2015-01-01
Non-relativistic de Broglie-Bohm theory describes particles moving under the guidance of the wave function. In de Broglie's original formulation, the particle dynamics is given by a first-order differential equation. In Bohm's reformulation, it is given by Newton's law of motion with an extra potential that depends on the wave function—the quantum potential—together with a constraint on the possible velocities. It was recently argued, mainly by numerical simulations, that relaxing this velocity constraint leads to a physically untenable theory. We provide further evidence for this by showing that for various wave functions the particles tend to escape the wave packet. In particular, we show that for a central classical potential and bound energy eigenstates the particle motion is often unbounded. This work seems particularly relevant for ways of simulating wave function evolution based on Bohm's formulation of the de Broglie-Bohm theory. Namely, the simulations may become unstable due to deviations from the velocity constraint.
Mahatma Gandhi's Theory of Nonviolent Communication.
ERIC Educational Resources Information Center
Bode, Robert A.
In this paper, an attempt is made to reveal from Gandhi's thoughts, life, and work a nonviolent communication theory. The revelation of such a theory of nonviolent communication has the potential to add substantially to the understanding of what may bring about greater communal harmony in a variety of communication contexts, and the ability to…
World-Systems Theory and Feminist Scholarship.
ERIC Educational Resources Information Center
Smith, Joan
World systems theory and feminist scholarship each have a great deal to offer the other, but the connections between the two have not often been recognized. The potential contributions from world systems theory include: (1) its understanding of history, (2) its understanding of what that history comprises, and (3) how it employs Marxist historical…
Southern Theory Perspective and Career Development
ERIC Educational Resources Information Center
Burns, Edgar
2008-01-01
This paper offers a preliminary exploration of Connell's idea of southern theory and its potential application to career development. Four assumptions of metropolitan (northern) social theory are described: (a) the claim of universality, (b) reading from the centre, (c) gestures of exclusion, and (d) grand erasure. These assumptions are…
Grounded theory, feminist theory, critical theory: toward theoretical triangulation.
Kushner, Kaysi Eastlick; Morrow, Raymond
2003-01-01
Nursing and social science scholars have examined the compatibility between feminist and grounded theory traditions in scientific knowledge generation, concluding that they are complementary, yet not without certain tensions. This line of inquiry is extended to propose a critical feminist grounded theory methodology. The construction of symbolic interactionist, feminist, and critical feminist variants of grounded theory methodology is examined in terms of the presuppositions of each tradition and their interplay as a process of theoretical triangulation.
Foundations for a theory of gravitation theories
NASA Technical Reports Server (NTRS)
Thorne, K. S.; Lee, D. L.; Lightman, A. P.
1972-01-01
A foundation is laid for future analyses of gravitation theories. This foundation is applicable to any theory formulated in terms of geometric objects defined on a 4-dimensional spacetime manifold. The foundation consists of (1) a glossary of fundamental concepts; (2) a theorem that delineates the overlap between Lagrangian-based theories and metric theories; (3) a conjecture (due to Schiff) that the Weak Equivalence Principle implies the Einstein Equivalence Principle; and (4) a plausibility argument supporting this conjecture for the special case of relativistic, Lagrangian-based theories.
Concerning interpretations of activity theory.
Mironenko, Irina A
2013-09-01
Activity theory (AT) is the most recognised part of Russian psychology outside Russia. However the general view of AT in international science is rather unilateral, lacking substantial aspects and areas necessary for proper understanding. This article is aimed at expanding the image of AT dominant in the mainstream which reduces the AT trend to A.N. Leontiev's theory. This reduction impoverishes the creative potentialities of the trend, and decreases the ability of AT to contribute to international science. We aim to reveal that AT is not limited to Leontiev's approach, to explain which ideas of the founders of AT, S.L. Rubinstein and L.S. Vygotsky, were pursued and which were rejected by A.N. Leontiev, and to assess another important contribution to the AT trend - the theory of B.G. Ananiev, where the ideas of AT's founders were developed which were not succeeded by A.N. Leontiev. Historical causes and consequences of the general reduction of the image of AT in the mainstream to Leontiev's theory are considered: why the discrepancies between views of Rubinstein, Vygotsky and Leontiev were hardly ever discussed in public and why other theories contemporary to Leontiev's theory were never given account appropriate to their value in Russia and remain almost unknown abroad.
The Nonlinear Field Space Theory
NASA Astrophysics Data System (ADS)
Mielczarek, Jakub; Trześniewski, Tomasz
2016-08-01
In recent years the idea that not only the configuration space of particles, i.e. spacetime, but also the corresponding momentum space may have nontrivial geometry has attracted significant attention, especially in the context of quantum gravity. The aim of this letter is to extend this concept to the domain of field theories, by introducing field spaces (i.e. phase spaces of field values) that are not affine spaces. After discussing the motivation and general aspects of our approach we present a detailed analysis of the prototype (quantum) Nonlinear Field Space Theory of a scalar field on the Minkowski background. We show that the nonlinear structure of a field space leads to numerous interesting predictions, including: non-locality, generalization of the uncertainty relations, algebra deformations, constraining of the maximal occupation number, shifting of the vacuum energy and renormalization of the charge and speed of propagation of field excitations. Furthermore, a compact field space is a natural way to implement the "Principle of finiteness" of physical theories, which once motivated the Born-Infeld theory. Thus the presented framework has a variety of potential applications in the theories of fundamental interactions (e.g. quantum gravity), as well as in condensed matter physics (e.g. continuous spin chains), and can shed new light on the issue of divergences in quantum field theories.
Gaussian effective potential: Quantum mechanics
NASA Astrophysics Data System (ADS)
Stevenson, P. M.
1984-10-01
We advertise the virtues of the Gaussian effective potential (GEP) as a guide to the behavior of quantum field theories. Much superior to the usual one-loop effective potential, the GEP is a natural extension of intuitive notions familiar from quantum mechanics. A variety of quantum-mechanical examples are studied here, with an eye to field-theoretic analogies. Quantum restoration of symmetry, dynamical mass generation, and "quantum-mechanical resuscitation" are among the phenomena discussed. We suggest how the GEP could become the basis of a systematic approximation procedure. A companion paper will deal with scalar field theory.
NASA Technical Reports Server (NTRS)
Magnus, Alfred E.; Epton, Michael A.
1981-01-01
An outline of the derivation of the differential equation governing linear subsonic and supersonic potential flow is given. The use of Green's Theorem to obtain an integral equation over the boundary surface is discussed. The engineering techniques incorporated in the PAN AIR (Panel Aerodynamics) program (a discretization method which solves the integral equation for arbitrary first order boundary conditions) are then discussed in detail. Items discussed include the construction of the compressibility transformations, splining techniques, imposition of the boundary conditions, influence coefficient computation (including the concept of the finite part of an integral), computation of pressure coefficients, and computation of forces and moments.
Deriving quantum theory from its local structure and reversibility.
de la Torre, Gonzalo; Masanes, Lluís; Short, Anthony J; Müller, Markus P
2012-08-31
We investigate the class of physical theories with the same local structure as quantum theory but potentially different global structure. It has previously been shown that any bipartite correlations generated by such a theory can be simulated in quantum theory but that this does not hold for tripartite correlations. Here we explore whether imposing an additional constraint on this space of theories-that of dynamical reversibility-will allow us to recover the global quantum structure. In the particular case in which the local systems are identical qubits, we show that any theory admitting at least one continuous reversible interaction must be identical to quantum theory.
Boundary Layer Theory. Part 1; Laminar Flows
NASA Technical Reports Server (NTRS)
Schlichting, H.
1949-01-01
The purpose of this presentation is to give you a survey of a field of aerodynamics which has for a number of years been attracting an ever growing interest. The subject is the theory of flows with friction, and, within that field, particularly the theory of friction layers, or boundary layers. As you know, a great many considerations of aerodynamics are based on the so-called ideal fluid, that is, the frictionless incompressible fluid. By neglect of compressibility and friction the extensive mathematical theory of the ideal fluid (potential theory) has been made possible.
Gao, Fei
2010-01-01
In spite of greatly increased computer speeds, the application of ab initio methods for an atomistic simulation of materials is still limited to relatively small ensembles of atoms and, in molecular dynamics, relatively short simulation times (~5 ps). In contrast, the use of empirical or semiempirical interatomic potentials makes it possible to simulate much larger systems (~ up to a few million atoms) for much longer times (~100 ns), and thus to tackle such problems as plastic deformation, ion-solid interaction, or atomic diffusion. This chapter reviews various interatomic potentials used in large-scale computer simulations.
NASA Astrophysics Data System (ADS)
Banks, Tom
2008-09-01
1. Introduction; 2. Quantum theory of free scalar fields; 3. Interacting field theory; 4. Particles of spin one, and gauge invariance; 5. Spin 1/2 particles and Fermi statistics; 6. Massive quantum electrodynamics; 7. Symmetries, Ward identities and Nambu Goldstone bosons; 8. Non-abelian gauge theory; 9. Renormalization and effective field theory; 10. Instantons and solitons; 11. Concluding remarks; Appendices; References; Index.
ERIC Educational Resources Information Center
Apsche, Jack A.
2005-01-01
In his work on the Theory of Modes, Beck (1996) suggested that there were flaws with his cognitive theory. He suggested that though there are shortcomings to his cognitive theory, there were not similar shortcomings to the practice of Cognitive Therapy. The author suggests that if there are shortcomings to cognitive theory the same shortcomings…
Doane, Tennyson L; Chuang, Chi-Hung; Hill, Reghan J; Burda, Clemens
2012-03-20
For over half a century, alternating electric fields have been used to induce particle transport, furnishing the ζ-potential of analytes with sizes ranging from a few nanometers to several micrometers. Concurrent advances in nanotechnology have provided new materials for catalysis, self-assembly, and biomedical applications, all of which benefit from a thorough understanding of particle surface charge. Therefore, the measurement of the ζ-potential via electrophoretic light scattering (ELS) has become essential for nanoparticle (NP) research. However, the interpretation of NP electrophoretic mobility, especially that of ligand-coated NPs, can be a complex undertaking. Despite the inherent intricacy of these data, key concepts from colloidal science can help to distill valuable information from ELS. In this Account, we adopt PEGylated Au NPs as an illustrative example to explore extensions of the classical theories of Smoluchowski, Hückel, and Henry to more contemporary theories for ligand-coated NP systems such as those from Ohshima, and Hill, Saville, and Russel. First, we review the basic experimental considerations necessary to understand NP electrophoretic mobility, identifying when O'Brien and White's numerical solution of the standard electrokinetic model should be adopted over Henry's closed-form analytical approximation. Next, we explore recent developments in the theory of ligand-coated particle electrophoresis, and how one can furnish accurate and meaningful relationships between measured NP mobility, ζ-potential, and surface charge. By identifying key ligand-coated NP parameters (e.g., coating thickness, permeability, molecular mass, and hydrodynamic segment size), we present a systematic method for quantitatively interpreting NP electrophoretic mobility. In addition to reviewing theoretical foundations, we describe our recent results that examine how the unique surface curvature of NPs alters and controls their properties. These data provide
Double field theory inspired cosmology
Wu, Houwen; Yang, Haitang E-mail: hyanga@scu.edu.cn
2014-07-01
Double field theory proposes a generalized spacetime action possessing manifest T-duality on the level of component fields. We calculate the cosmological solutions of double field theory with vanishing Kalb-Ramond field. It turns out that double field theory provides a more consistent way to construct cosmological solutions than the standard string cosmology. We construct solutions for vanishing and non-vanishing symmetry preserving dilaton potentials. The solutions assemble the pre- and post-big bang evolutions in one single line element. Our results show a smooth evolution from an anisotropic early stage to an isotropic phase without any special initial conditions in contrast to previous models. In addition, we demonstrate that the contraction of the dual space automatically leads to both an inflation phase and a decelerated expansion of the ordinary space during different evolution stages.
Nonrelativistic superstring theories
Kim, Bom Soo
2007-12-15
We construct a supersymmetric version of the critical nonrelativistic bosonic string theory [B. S. Kim, Phys. Rev. D 76, 106007 (2007).] with its manifest global symmetry. We introduce the anticommuting bc conformal field theory (CFT) which is the super partner of the {beta}{gamma} CFT. The conformal weights of the b and c fields are both 1/2. The action of the fermionic sector can be transformed into that of the relativistic superstring theory. We explicitly quantize the theory with manifest SO(8) symmetry and find that the spectrum is similar to that of type IIB superstring theory. There is one notable difference: the fermions are nonchiral. We further consider noncritical generalizations of the supersymmetric theory using the superspace formulation. There is an infinite range of possible string theories similar to the supercritical string theories. We comment on the connection between the critical nonrelativistic string theory and the lightlike linear dilaton theory.
NASA Astrophysics Data System (ADS)
Jovanović, Dejan; Barrett, Clark
The classic method of Nelson and Oppen for combining decision procedures requires the theories to be stably-infinite. Unfortunately, some important theories do not fall into this category (e.g. the theory of bit-vectors). To remedy this problem, previous work introduced the notion of polite theories. Polite theories can be combined with any other theory using an extension of the Nelson-Oppen approach. In this paper we revisit the notion of polite theories, fixing a subtle flaw in the original definition. We give a new combination theorem which specifies the degree to which politeness is preserved when combining polite theories. We also give conditions under which politeness is preserved when instantiating theories by identifying two sorts. These results lead to a more general variant of the theorem for combining multiple polite theories.
Quantum Theory is an Information Theory
NASA Astrophysics Data System (ADS)
D'Ariano, Giacomo M.; Perinotti, Paolo
2016-03-01
In this paper we review the general framework of operational probabilistic theories (OPT), along with the six axioms from which quantum theory can be derived. We argue that the OPT framework along with a relaxed version of five of the axioms, define a general information theory. We close the paper with considerations about the role of the observer in an OPT, and the interpretation of the von Neumann postulate and the Schrödinger-cat paradox.
Central Nucleon-Nucleon Potential
NASA Astrophysics Data System (ADS)
Robilotta, M. R.
2001-12-01
The outer region of the NN interactions is dominated by the one pion exchange potential (OPEP), followed by the two-pion exchange potential (TPEP). Chiral calculations of the TPEP have been performed using either heavy baryon1 (HB) or relativistic2 perturbation theories. We compare the predictions from these two approaches for the dominant central interaction and show that they fail to agree by 25% ...
Teaching Theory X and Theory Y in Organizational Communication
ERIC Educational Resources Information Center
Noland, Carey
2014-01-01
The purpose of the activity described here is to integrate McGregor's Theory X and Theory Y into a group application: design a syllabus that embodies either Theory X or Theory Y tenets. Students should be able to differentiate between Theory X and Theory Y, create a syllabus based on Theory X or Theory Y tenets, evaluate the different syllabi…
Identity theory and personality theory: mutual relevance.
Stryker, Sheldon
2007-12-01
Some personality psychologists have found a structural symbolic interactionist frame and identity theory relevant to their work. This frame and theory, developed in sociology, are first reviewed. Emphasized in the review are a multiple identity conception of self, identities as internalized expectations derived from roles embedded in organized networks of social interaction, and a view of social structures as facilitators in bringing people into networks or constraints in keeping them out, subsequently, attention turns to a discussion of the mutual relevance of structural symbolic interactionism/identity theory and personality theory, looking to extensions of the current literature on these topics.
Unsteady lifting-line theory with applications
NASA Technical Reports Server (NTRS)
Ahmadi, A. R.; Widnall, S. E.
1982-01-01
Unsteady lifting-line theory is developed for a flexible unswept wing of large aspect ratio oscillating at low frequency in inviscid incompressible flow. The theory is formulated in terms of the acceleration potential and treated by the method of matched asymptotic expansions. The wing displacements are prescribed and the pressure field, airloads, and unsteady induced downwash are obtained in closed form. Sample numerical calculations are presented. The present work identifies and resolves errors in the unsteady lifting-line theory of James and points out a limitation in that of Van Holten. Comparison of the results of Reissner's approximate unsteady lifting-surface theory with those of the present work shows favorable agreement. The present work thus provides some formal justification for Reissner's ad hoc theory. For engineering purposes, the region of applicability of the theory in the reduced frequency-aspect ratio domain is identified approximately and found to cover most cases of practical interest.
Analysis of Potential Energy Surfaces.
ERIC Educational Resources Information Center
Fernandez, G. M.; And Others
1988-01-01
Introduces different methodological strategies in analyzing potential energy surfaces (PES) used in chemical reactivity studies. Discusses the theory of PES and gives examples to be used for student work. Provides procedures for calculating normal coordinates and vibrational properties of an activated complex. (ML)
Perturbation theory in electron diffraction
NASA Astrophysics Data System (ADS)
Bakken, L. N.; Marthinsen, K.; Hoeier, R.
1992-12-01
The Bloch-wave approach is used for discussing multiple inelastic electron scattering and higher-order perturbation theory in inelastic high-energy electron diffraction. In contrast to previous work, the present work describes three-dimensional diffraction so that higher-order Laue zone (HOLZ) effects are incorporated. Absorption is included and eigenvalues and eigenvectors are calculated from a structure matrix with the inclusion of an absorptive potential. Centrosymmetric as well as non-centrosymmetric crystal structures are allowed. An iteration method with a defined generalized propagation function for solving the inelastic coupling equations is described. It is shown that a similar iteration method with the same propagation function can be used for obtaining higher-order perturbation terms for the wave-function when a perturbation is added to the crystal potential. Finally, perturbation theory by matrix calculations when a general perturbation is added to the structure matrix is considered.
Solitons in generalized Galileon theories
NASA Astrophysics Data System (ADS)
Carrillo González, Mariana; Masoumi, Ali; Solomon, Adam R.; Trodden, Mark
2016-12-01
We consider the existence and stability of solitons in generalized Galileons, scalar-field theories with higher-derivative interactions but second-order equations of motion. It has previously been proven that no stable, static solitons exist in a single Galileon theory using an argument invoking the existence of zero modes for the perturbations. Here we analyze the applicability of this argument to generalized Galileons and discuss how this may be avoided by having potential terms in the energy functional for the perturbations or by including time dependence. Given the presence of potential terms in the Lagrangian for the perturbations, we find that stable, static solitons are not ruled out in conformal and (anti-)de Sitter Galileons. For the case of Dirac-Born-Infeld and conformal Galileons, we find that solitonic solutions moving at the speed of light exist, the former being stable and the latter unstable if the background soliton satisfies a certain condition.
Yukawa particles in a confining potential
Girotto, Matheus Levin, Yan; Santos, Alexandre P. dos; Colla, Thiago
2014-07-07
We study the density distribution of repulsive Yukawa particles confined by an external potential. In the weak coupling limit, we show that the mean-field theory is able to accurately account for the particle distribution. In the strong coupling limit, the correlations between the particles become important and the mean-field theory fails. For strongly correlated systems, we construct a density functional theory which provides an excellent description of the particle distribution, without any adjustable parameters.
Against matching theory: predictions of an evolutionary theory of behavior dynamics.
McDowell, J J; Calvin, Nicholas T
2015-05-01
A selectionist theory of adaptive behavior dynamics instantiates the idea that behavior evolves in response to selection pressure from the environment in the form of resource acquisition or threat escape or avoidance. The theory is implemented by a computer program that creates an artificial organism and animates it with a population of potential behaviors. The population undergoes selection, recombination, and mutation across generations, or ticks of time, which produces a continuous stream of behavior that can be studied as if it were the behavior of a live organism. Novel predictions of the evolutionary theory can be compared to predictions of matching theory in a critical experiment that arranges concurrent schedules with reinforcer magnitudes that vary across conditions in one component of the schedules but not the other. Matching theory and the evolutionary theory make conflicting predictions about the outcome of this critical experiment, such that the results must disconfirm at least one of the theories.
Applications of Balance Theory to Faculty Effectiveness: An Assessment
ERIC Educational Resources Information Center
Peterson, Robin T.; Limbu, Yam B.; Xu, Bing; Fischbach, Sarah
2012-01-01
This paper provides a critical examination of the potential role of balance theory and student liking (affect) of instructors as tools for marketing professors in assisting student learning. The nature of balance theory and evidence of the learning impact of affect toward instructors are discussed. An empirical test of the theory is provided, and…
Generalizability Theory and Classical Test Theory
ERIC Educational Resources Information Center
Brennan, Robert L.
2011-01-01
Broadly conceived, reliability involves quantifying the consistencies and inconsistencies in observed scores. Generalizability theory, or G theory, is particularly well suited to addressing such matters in that it enables an investigator to quantify and distinguish the sources of inconsistencies in observed scores that arise, or could arise, over…
Computational quantum field theory
NASA Astrophysics Data System (ADS)
Grobe, Rainer
2006-05-01
I will give an overview on recent attempts to solve the time-dependent Dirac equation for the electron-positron field operator. These numerical solutions permit a first temporally and spatially resolved insight into the mechanisms of how an electron-positron pair can be created from vacuum in a very strong force field. This approach has helped to illuminate a wide range of controversial questions. Some of these questions arise for complicated physical situations such as how an electron scatters off a supercritical potential barrier (Klein paradox). This requires the application of quantum field theory to study the combined effect of the pair-production due to the supercriticality of the potential together with the scattering at the barrier involving the Pauli-principle. Other phenomena include Schr"odinger's Zitterbewegung and the localization problem for a relativistic particle. This work has been supported by the NSF and Research Corporation. P. Krekora, K. Cooley, Q. Su and R. Grobe, Phys. Rev. Lett. 95, 070403 (2005). P. Krekora, Q. Su and R. Grobe, Phys. Rev. Lett. 93, 043004 (2004). P. Krekora, Q. Su and R. Grobe, Phys. Rev. Lett. 92, 040406 (2004).
String theory in electromagnetic fields
NASA Astrophysics Data System (ADS)
Ambjørn, Jan; Makeenko, Yuri M.; Semenoff, Gordon W.; Szabo, Richard J.
2003-02-01
A review of various aspects of superstrings in background electromagnetic fields is presented. Topics covered include the Born-Infeld action, spectrum of open strings in background gauge fields, the Schwinger mechanism, finite-temperature formalism and Hagedorn behaviour in external fields, Debye screening, D-brane scattering, thermodynamics of D-branes, and noncommutative field and string theories on D-branes. The electric field instabilities are emphasized throughout and contrasted with the case of magnetic fields. A new derivation of the velocity-dependent potential between moving D-branes is presented, as is a new result for the velocity corrections to the one-loop thermal effective potential.
Disengagement theory revisited.
Markson, E W
1975-01-01
Cumming and Henry erected the basic frame for a socio-cultural theory of normal aging in their 1961 book, Growing Old. The basic postulates of this theory are reviewed, and the overall structure of the theory briefly examined. Critical data necessary either to accept or reject disengagement theory are not yet available, although useful information has been gathered since the theory first appeared. Part of the difficulty in amassing "proof" or "disproof" is inherent in the intricate and complex nature of the aging process itself. This orienting paper introduced a set of contributtions by other commentators on disengagement theory.
ERIC Educational Resources Information Center
Deegan, William L.; And Others
Japanese management theory was studied to identify specific models for consideration by student personnel administrators. The report is organized into three sections: major components of Japanese management theory, potential implications for student personnel administration, and three models, based on components of Japanese management theory, for…
Tachyon Potential in KBc Subalgebra
NASA Astrophysics Data System (ADS)
Zeze, S.
2010-10-01
We evaluate the classical action and the effective tachyon potential of open string field theory within K B c subalgebra, which is extensively used in analytic solution for tachyon condensation recently found by Erler and Schnabl. It is found that the level expansion of the string field terminates at level 3. We find that the closed string vacuum is a saddle point of the classical action. We also evaluate the effective potential for tachyon field. The closed string vacuum becomes stable by integrating out an auxiliary field. It is found that the effective potential is bounded below hence has no runaway direction. We also argue validity of simple identity based solution.
Kheirandish, F.; Amooshahi, M.
2008-11-18
Quantum field theory of a damped vibrating string as the simplest dissipative scalar field theory is investigated by introducing a minimal coupling method. The rate of energy flowing between the system and its environment is obtained.
Interpolation and Approximation Theory.
ERIC Educational Resources Information Center
Kaijser, Sten
1991-01-01
Introduced are the basic ideas of interpolation and approximation theory through a combination of theory and exercises written for extramural education at the university level. Topics treated are spline methods, Lagrange interpolation, trigonometric approximation, Fourier series, and polynomial approximation. (MDH)
Stabilizing bottomless action theories
NASA Astrophysics Data System (ADS)
Greensite, J.; Halpern, M. B.
1984-08-01
We show how to construct the euclidean quantum theory corresponding to classical actions which are unbounded from below. Our method preserves the classical limit, the large- N limit, and the perturbative expansion of the unstabilized theories.
NASA Technical Reports Server (NTRS)
Tollmien, W.
1949-01-01
The theory of characteristics will be presented generally for quasilinear differential equations of the second order in two variables. This is necessary because of the manifold requirements to be demanded from the theory of characteristics.
Covariant Noncommutative Field Theory
Estrada-Jimenez, S.; Garcia-Compean, H.; Obregon, O.; Ramirez, C.
2008-07-02
The covariant approach to noncommutative field and gauge theories is revisited. In the process the formalism is applied to field theories invariant under diffeomorphisms. Local differentiable forms are defined in this context. The lagrangian and hamiltonian formalism is consistently introduced.
Logarithmic conformal field theory
NASA Astrophysics Data System (ADS)
Gainutdinov, Azat; Ridout, David; Runkel, Ingo
2013-12-01
product theory. Morin-Duchesne and Saint-Aubin have contributed a research article describing their recent characterisation of when the transfer matrix of a periodic loop model fails to be diagonalisable. This generalises their recent result for non-periodic loop models and provides rigorous methods to justify what has often been assumed in the lattice approach to logarithmic CFT. The philosophy here is one of analysing lattice models with finite size, aiming to demonstrate that non-diagonalisability survives the scaling limit. This is extremely difficult in general (see also the review by Gainutdinov et al ), so it is remarkable that it is even possible to demonstrate this at any level of generality. Quella and Schomerus have prepared an extensive review covering their longstanding collaboration on the logarithmic nature of conformal sigma models on Lie supergroups and their cosets with applications to string theory and AdS/CFT. Beginning with a very welcome overview of Lie superalgebras and their representations, harmonic analysis and cohomological reduction, they then apply these mathematical tools to WZW models on type I Lie supergroups and their homogeneous subspaces. Along the way, deformations are discussed and potential dualities in the corresponding string theories are described. Ruelle provides an exhaustive account of his substantial contributions to the study of the abelian sandpile model. This is a statistical model which has the surprising feature that many correlation functions can be computed exactly, in the bulk and on the boundary, even though the spectrum of conformal weights is largely unknown. Nevertheless, there is much evidence suggesting that its scaling limit is described by an, as yet unknown, c = -2 logarithmic CFT. Semikhatov and Tipunin present their very recent results regarding the construction of logarithmic chiral W-algebra extensions of a fractional level algebra. The idea is that these algebras are the centralisers of a rank-two Nichols
Community Service-Learning and Cultural-Historical Activity Theory
ERIC Educational Resources Information Center
Taylor, Alison
2014-01-01
This paper explores the potential of cultural-historical activity theory (CHAT), to provide new insights into community service-learning (CSL) in higher education. While CSL literature acknowledges the influences of John Dewey and Paolo Freire, discussion of the potential contribution of cultural-historical activity theory, rooted in the work of…
NASA Astrophysics Data System (ADS)
Adhikari, S. K.; de Llano, M.; Sevilla, F. J.; Solís, M. A.; Valencia, J. J.
2007-03-01
We contrast four distinct versions of the BCS-Bose statistical crossover theory according to the form assumed for the electron-number equation that accompanies the BCS gap equation. The four versions correspond to explicitly accounting for two-hole-(2h) as well as two-electron-(2e) Cooper pairs (CPs), or both in equal proportions, or only either kind. This follows from a recent generalization of the Bose-Einstein condensation (GBEC) statistical theory that includes not boson-boson interactions but rather 2e- and also (without loss of generality) 2h-CPs interacting with unpaired electrons and holes in a single-band model that is easily converted into a two-band model. The GBEC theory is essentially an extension of the Friedberg-Lee 1989 BEC theory of superconductors that excludes 2h-CPs. It can thus recover, when the numbers of 2h- and 2e-CPs in both BE-condensed and non-condensed states are separately equal, the BCS gap equation for all temperatures and couplings as well as the zero-temperature BCS (rigorous-upper-bound) condensation energy for all couplings. But ignoring either 2h- or 2e-CPs it can do neither. In particular, only half the BCS condensation energy is obtained in the two crossover versions ignoring either kind of CPs. We show how critical temperatures Tc from the original BCS-Bose crossover theory in 2D require unphysically large couplings for the Cooper/BCS model interaction to differ significantly from the Tcs of ordinary BCS theory (where the number equation is substituted by the assumption that the chemical potential equals the Fermi energy).
Constructor theory of probability
2016-01-01
Unitary quantum theory, having no Born Rule, is non-probabilistic. Hence the notorious problem of reconciling it with the unpredictability and appearance of stochasticity in quantum measurements. Generalizing and improving upon the so-called ‘decision-theoretic approach’, I shall recast that problem in the recently proposed constructor theory of information—where quantum theory is represented as one of a class of superinformation theories, which are local, non-probabilistic theories conforming to certain constructor-theoretic conditions. I prove that the unpredictability of measurement outcomes (to which constructor theory gives an exact meaning) necessarily arises in superinformation theories. Then I explain how the appearance of stochasticity in (finitely many) repeated measurements can arise under superinformation theories. And I establish sufficient conditions for a superinformation theory to inform decisions (made under it) as if it were probabilistic, via a Deutsch–Wallace-type argument—thus defining a class of decision-supporting superinformation theories. This broadens the domain of applicability of that argument to cover constructor-theory compliant theories. In addition, in this version some of the argument's assumptions, previously construed as merely decision-theoretic, follow from physical properties expressed by constructor-theoretic principles. PMID:27616914
ERIC Educational Resources Information Center
Peim, Nick
2009-01-01
This paper seeks to re-examine Yrio Engestrom's activity theory as a technology of knowledge designed to enable positive transformations of specific practices. The paper focuses on a key paper where Engestrom defines the nature and present state of activity theory. Beginning with a brief account of the relations between activity theory and…
ERIC Educational Resources Information Center
Pais, Alexandre; Valero, Paola
2014-01-01
What is the place of social theory in mathematics education research, and what is it for? This special issue of "Educational Studies in Mathematics" offers insights on what could be the role of some sociological theories in a field that has historically privileged learning theories coming from psychology and mathematics as the main…
ERIC Educational Resources Information Center
Rajendran, Gnanathusharan; Mitchell, Peter
2007-01-01
This article considers three theories of autism: The Theory of Mind Deficit, Executive Dysfunction and the Weak Central Coherence accounts. It outlines each along with studies relevant to their emergence, their expansion, their limitations and their possible integration. Furthermore, consideration is given to any implication from the theories in…
Quantum Electrodynamics: Theory
Lincoln, Don
2016-03-30
The Standard Model of particle physics is composed of several theories that are added together. The most precise component theory is the theory of quantum electrodynamics or QED. In this video, Fermilab’s Dr. Don Lincoln explains how theoretical QED calculations can be done. This video links to other videos, giving the viewer a deep understanding of the process.
ERIC Educational Resources Information Center
Rudner, Lawrence M.
This paper describes and evaluates the use of decision theory as a tool for classifying examinees based on their item response patterns. Decision theory, developed by A. Wald (1947) and now widely used in engineering, agriculture, and computing, provides a simple model for the analysis of categorical data. Measurement decision theory requires only…
Quantum Electrodynamics: Theory
Lincoln, Don
2016-07-12
The Standard Model of particle physics is composed of several theories that are added together. The most precise component theory is the theory of quantum electrodynamics or QED. In this video, Fermilabâs Dr. Don Lincoln explains how theoretical QED calculations can be done. This video links to other videos, giving the viewer a deep understanding of the process.
Constructor theory of probability.
Marletto, Chiara
2016-08-01
Unitary quantum theory, having no Born Rule, is non-probabilistic. Hence the notorious problem of reconciling it with the unpredictability and appearance of stochasticity in quantum measurements. Generalizing and improving upon the so-called 'decision-theoretic approach', I shall recast that problem in the recently proposed constructor theory of information-where quantum theory is represented as one of a class of superinformation theories, which are local, non-probabilistic theories conforming to certain constructor-theoretic conditions. I prove that the unpredictability of measurement outcomes (to which constructor theory gives an exact meaning) necessarily arises in superinformation theories. Then I explain how the appearance of stochasticity in (finitely many) repeated measurements can arise under superinformation theories. And I establish sufficient conditions for a superinformation theory to inform decisions (made under it) as if it were probabilistic, via a Deutsch-Wallace-type argument-thus defining a class of decision-supporting superinformation theories. This broadens the domain of applicability of that argument to cover constructor-theory compliant theories. In addition, in this version some of the argument's assumptions, previously construed as merely decision-theoretic, follow from physical properties expressed by constructor-theoretic principles.
Reflections on Activity Theory
ERIC Educational Resources Information Center
Bakhurst, David
2009-01-01
It is sometimes suggested that activity theory represents the most important legacy of Soviet philosophy and psychology. But what exactly "is" activity theory? The canonical account in the West is given by Engestrom, who identifies three stages in the theory's development: from Vygotsky's insights, through Leontiev's articulation of the…
Warped Kähler potentials and fluxes
NASA Astrophysics Data System (ADS)
Martucci, Luca
2017-01-01
The four-dimensional effective theory for type IIB warped flux compactifications proposed in [1] is completed by taking into account the backreaction of the Kähler moduli on the three-form fluxes. The only required modification consists in a flux-dependent contribution to the chiral fields parametrising the Kähler moduli. The resulting supersymmetric effective theory satisfies the no-scale condition and consistently combines previous partial results present in the literature. Similar results hold for M-theory warped compactifications on Calabi-Yau fourfolds, whose effective field theory and Kähler potential are also discussed.
La theorie autrement (Theory in Another Light).
ERIC Educational Resources Information Center
Bertocchini, Paola; Costanzo, Edwige
1985-01-01
Outlines a technique using articles from "Le Francais dans le Monde" to teach reading comprehension and theory simultaneously to teachers of French as a second language. Describes a program in Italy using this approach. (MSE)
Two applications of potential vorticity thinking
NASA Technical Reports Server (NTRS)
Robinson, Walter A.
1987-01-01
The phenomena of dissipative destabilization of external Rossby waves and the acceleration of the zonal mean jet during baroclinic life cycles are described in terms of potential vorticity. The main principle of the potential temperature variations at rigid boundaries have the same effect on the interior flow as do sheets of potential vorticity located just within the boundaries. It is noted that the potential vorticity theory is useful for understanding the dynamical behavior of meterological phenomena.
Family systems theory, attachment theory, and culture.
Rothbaum, Fred; Rosen, Karen; Ujiie, Tatsuo; Uchida, Nobuko
2002-01-01
Family systems theory and attachment theory have important similarities and complementarities. Here we consider two areas in which the theories converge: (a) in family system theorists' description of an overly close, or "enmeshed," mother-child dyad, which attachment theorists conceptualize as the interaction of children's ambivalent attachment and mothers' preoccupied attachment; (b) in family system theorists' description of the "pursuer-distance cycle" of marital conflict, which attachment theorists conceptualize as the interaction of preoccupied and dismissive partners. We briefly review family systems theory evidence, and more extensively review attachment theory evidence, pertaining to these points of convergence. We also review cross-cultural research, which leads us to conclude that the dynamics described in both theories reflect, in part, Western ways of thinking and Western patterns of relatedness. Evidence from Japan suggests that extremely close ties between mother and child are perceived as adaptive, and are more common, and that children experience less adverse effects from such relationships than do children in the West. Moreover, in Japan there is less emphasis on the importance of the exclusive spousal relationship, and less need for the mother and father to find time alone to rekindle romantic, intimate feelings and to resolve conflicts by openly communicating their differences. Thus, the "maladaptive" pattern frequently cited by Western theorists of an extremely close mother-child relationship, an unromantic, conflictual marriage characterized by little verbal communication and a peripheral, distant father, may function very differently in other cultures. While we believe that both theories will be greatly enriched by their integration, we caution against the application of either theory outside the cultures in which they were developed.
Extended scalar-tensor theories of gravity
Crisostomi, Marco; Koyama, Kazuya; Tasinato, Gianmassimo
2016-04-21
We study new consistent scalar-tensor theories of gravity recently introduced by Langlois and Noui with potentially interesting cosmological applications. We derive the conditions for the existence of a primary constraint that prevents the propagation of an additional dangerous mode associated with higher order equations of motion. We then classify the most general, consistent scalar-tensor theories that are at most quadratic in the second derivatives of the scalar field. In addition, we investigate the possible connection between these theories and (beyond) Horndeski through conformal and disformal transformations. Finally, we point out that these theories can be associated with new operators in the effective field theory of dark energy, which might open up new possibilities to test dark energy models in future surveys.
Behavioral momentum theory: equations and applications.
Nevin, John A; Shahan, Timothy A
2011-01-01
Behavioral momentum theory provides a quantitative account of how reinforcers experienced within a discriminative stimulus context govern the persistence of behavior that occurs in that context. The theory suggests that all reinforcers obtained in the presence of a discriminative stimulus increase resistance to change, regardless of whether those reinforcers are contingent on the target behavior, are noncontingent, or are even contingent on an alternative behavior. In this paper, we describe the equations that constitute the theory and address their application to issues of particular importance in applied settings. The theory provides a framework within which to consider the effects of interventions such as extinction, noncontingent reinforcement, differential reinforcement of alternative behavior, and other phenomena (e.g., resurgence). Finally, the theory predicts some counterintuitive and potentially counterproductive effects of alternative reinforcement, and can serve as an integrative guide for intervention when its terms are identified with the relevant conditions of applied settings.
Extended scalar-tensor theories of gravity
NASA Astrophysics Data System (ADS)
Crisostomi, Marco; Koyama, Kazuya; Tasinato, Gianmassimo
2016-04-01
We study new consistent scalar-tensor theories of gravity recently introduced by Langlois and Noui with potentially interesting cosmological applications. We derive the conditions for the existence of a primary constraint that prevents the propagation of an additional dangerous mode associated with higher order equations of motion. We then classify the most general, consistent scalar-tensor theories that are at most quadratic in the second derivatives of the scalar field. In addition, we investigate the possible connection between these theories and (beyond) Horndeski through conformal and disformal transformations. Finally, we point out that these theories can be associated with new operators in the effective field theory of dark energy, which might open up new possibilities to test dark energy models in future surveys.
Variational Transition State Theory
Truhlar, Donald G.
2016-09-29
This is the final report on a project involving the development and applications of variational transition state theory. This project involved the development of variational transition state theory for gas-phase reactions, including optimized multidimensional tunneling contributions and the application of this theory to gas-phase reactions with a special emphasis on developing reaction rate theory in directions that are important for applications to combustion. The development of variational transition state theory with optimized multidimensional tunneling as a useful computational tool for combustion kinetics involved eight objectives.
Levy, Florence
2007-11-01
The purpose of the present paper was to review psychological theories of autism, and to integrate these theories with neurobiological findings. Cognitive, theory of mind, language and coherence theories were identified, and briefly reviewed. Psychological theories were found not to account for the rigid/repetitive behaviours universally described in autistic subjects, and underlying neurobiological systems were identified. When the developing brain encounters constrained connectivity, it evolves an abnormal organization, the features of which may be best explained by a developmental failure of neural connectivity, where high local connectivity develops in tandem with low long-range connectivity, resulting in constricted repetitive behaviours.
Unphysical divergences in response theory.
Parker, Shane M; Roy, Saswata; Furche, Filipp
2016-10-07
Transition densities between excited states are key for nonlinear theoretical spectroscopy and multi-state non-adiabatic molecular dynamics (NAMD) simulations. In the framework of response theory, these transition densities are accessible from poles of the quadratic response function. It was shown recently that the thus obtained transition densities within time-dependent Hartree-Fock (TDHF) and adiabatic time-dependent density functional theory (TDDFT) exhibit unphysical divergences when the difference in excitation energy of the two states of interest matches another excitation energy. This unphysical behavior is a consequence of spurious poles in the quadratic response function. We show that the incorrect pole structure of the quadratic response is not limited to TDHF and adiabatic TDDFT, but is also present in many other approximate many-electron response functions, including those from coupled cluster and multiconfigurational self-consistent field response theory. The divergences appear in regions of the potential energy surface where the ground state is perfectly well behaved, and they are frequently encountered in NAMD simulations of photochemical reactions. The origin of the divergences is traced to an incorrect instantaneous time-dependence of the effective Hamiltonian. The implications for computations of frequency-dependent response properties are considerable and call into question the validity of conventional approximate many-electron response theories beyond linear response.
Thermodynamic theory of equilibrium fluctuations
Mishin, Y.
2015-12-15
The postulational basis of classical thermodynamics has been expanded to incorporate equilibrium fluctuations. The main additional elements of the proposed thermodynamic theory are the concept of quasi-equilibrium states, a definition of non-equilibrium entropy, a fundamental equation of state in the entropy representation, and a fluctuation postulate describing the probability distribution of macroscopic parameters of an isolated system. Although these elements introduce a statistical component that does not exist in classical thermodynamics, the logical structure of the theory is different from that of statistical mechanics and represents an expanded version of thermodynamics. Based on this theory, we present a regular procedure for calculations of equilibrium fluctuations of extensive parameters, intensive parameters and densities in systems with any number of fluctuating parameters. The proposed fluctuation formalism is demonstrated by four applications: (1) derivation of the complete set of fluctuation relations for a simple fluid in three different ensembles; (2) fluctuations in finite-reservoir systems interpolating between the canonical and micro-canonical ensembles; (3) derivation of fluctuation relations for excess properties of grain boundaries in binary solid solutions, and (4) derivation of the grain boundary width distribution for pre-melted grain boundaries in alloys. The last two applications offer an efficient fluctuation-based approach to calculations of interface excess properties and extraction of the disjoining potential in pre-melted grain boundaries. Possible future extensions of the theory are outlined.
NASA Technical Reports Server (NTRS)
Owre, Sam; Shankar, Natarajan; Butler, Ricky W. (Technical Monitor)
2001-01-01
The purpose of this task was to provide a mechanism for theory interpretations in a prototype verification system (PVS) so that it is possible to demonstrate the consistency of a theory by exhibiting an interpretation that validates the axioms. The mechanization makes it possible to show that one collection of theories is correctly interpreted by another collection of theories under a user-specified interpretation for the uninterpreted types and constants. A theory instance is generated and imported, while the axiom instances are generated as proof obligations to ensure that the interpretation is valid. Interpretations can be used to show that an implementation is a correct refinement of a specification, that an axiomatically defined specification is consistent, or that a axiomatically defined specification captures its intended models. In addition, the theory parameter mechanism has been extended with a notion of theory as parameter so that a theory instance can be given as an actual parameter to an imported theory. Theory interpretations can thus be used to refine an abstract specification or to demonstrate the consistency of an axiomatic theory. In this report we describe the mechanism in detail. This extension is a part of PVS version 3.0, which will be publicly released in mid-2001.
[Introduction to grounded theory].
Wang, Shou-Yu; Windsor, Carol; Yates, Patsy
2012-02-01
Grounded theory, first developed by Glaser and Strauss in the 1960s, was introduced into nursing education as a distinct research methodology in the 1970s. The theory is grounded in a critique of the dominant contemporary approach to social inquiry, which imposed "enduring" theoretical propositions onto study data. Rather than starting from a set theoretical framework, grounded theory relies on researchers distinguishing meaningful constructs from generated data and then identifying an appropriate theory. Grounded theory is thus particularly useful in investigating complex issues and behaviours not previously addressed and concepts and relationships in particular populations or places that are still undeveloped or weakly connected. Grounded theory data analysis processes include open, axial and selective coding levels. The purpose of this article was to explore the grounded theory research process and provide an initial understanding of this methodology.
Field Equations for Space-Time Theory
NASA Astrophysics Data System (ADS)
Bejancu, Aurel
2013-05-01
In the present paper we obtain, in a covariant form, and in their full generality, the field equations in a relativistic general Kaluza-Klein space. This is done by using the Riemannian horizontal connection defined in [3], and some 4D horizontal tensor fields, as for instance: horizontal Ricci tensor, horizontal Einstein gravitational tensor field, horizontal electromagnetic energy-momentum tensor field, etc. Also, we present some inter-relations between STM theory and brane-world theory. This enables us to introduce in brane theory some electromagnetic potentials constructed by means of the warp function.
Dippong, Joseph; Kalkhoff, Will
2015-03-01
Affect control theory (ACT) and status characteristics theory (SCT) offer separate and distinct explanations for how individuals interpret and process status- and power-relevant information about interaction partners. Existing research within affect control theory offers evidence that status and power are related to the affective impressions that individuals form of others along the dimensions of evaluation and potency, respectively. Alternately, status characteristics theory suggests that status and power influence interaction through the mediating cognitive construct of performance expectations. Although both theories have amassed an impressive amount of empirical support, research has yet to articulate theoretical and empirical connections between affective impressions and performance expectations. The purpose of our study is to address this gap. Elaborating a link between ACT and SCT in terms of their central concepts can serve as a stepping stone to improving the explanatory capacity of both theories, while providing a potential bridge by which they can be employed jointly.
Vispoel, Walter P; Morris, Carrie A; Kilinc, Murat
2017-01-23
Although widely recognized as a comprehensive framework for representing score reliability, generalizability theory (G-theory), despite its potential benefits, has been used sparingly in reporting of results for measures of individual differences. In this article, we highlight many valuable ways that G-theory can be used to quantify, evaluate, and improve psychometric properties of scores. Our illustrations encompass assessment of overall reliability, percentages of score variation accounted for by individual sources of measurement error, dependability of cut-scores for decision making, estimation of reliability and dependability for changes made to measurement procedures, disattenuation of validity coefficients for measurement error, and linkages of G-theory with classical test theory and structural equation modeling. We also identify computer packages for performing G-theory analyses, most of which can be obtained free of charge, and describe how they compare with regard to data input requirements, ease of use, complexity of designs supported, and output produced. (PsycINFO Database Record
Density functional Theory Based Generalized Effective Fragment Potential Method (Postprint)
2014-07-01
perturbative triples with a complete basis set limit (CCSD(T)/CBS) extrapolation, of 1.7, 2.2, 2.0, and 0.5 kcal/mol, for the S22, water- benzene ... benzene clusters, water clusters, and n-alkane dimers benchmark sets, respectively. The corresponding EFP2-HF errors for the respective benchmarks are 2.41...Pyrazine)2 − 4.20 1.35 − 1.75 − 3.65 13, (Uracil)2 stack − 9.74 − 11.98 − 6.74 − 10.85 14, Indole · benzene stack − 4.59 7.70 − 1.39 − 3.44 15, Adenine
The Potential of Critical Race Theory in Decolonizing University Curricula
ERIC Educational Resources Information Center
McLaughlin, Juliana; Whatman, Susan
2011-01-01
This paper critiques our experiences as non-Indigenous Australian educators of working with numerous embedding Indigenous perspectives curricular projects at an Australian university. Reporting on these project outcomes alone, while useful in identifying limitations, does not illustrate ways in which future embedding and decolonizing projects can…
The theory of the gravitational potential applied to orbit prediction
NASA Technical Reports Server (NTRS)
Kirkpatrick, J. C.
1976-01-01
A complete derivation of the geopotential function and its gradient is presented. Also included is the transformation of Laplace's equation from Cartesian to spherical coordinates. The analytic solution to Laplace's equation is obtained from the transformed version, in the classical manner of separating the variables. A cursory introduction to the method devised by Pines, using direction cosines to express the orientation of a point in space, is presented together with sample computer program listings for computing the geopotential function and the components of its gradient. The use of the geopotential function is illustrated.
Psychological Theory and Pedagogical Effectiveness: The Learning Promotion Potential Framework
ERIC Educational Resources Information Center
Tomlinson, Peter
2008-01-01
Background: After a century of educational psychology, eminent commentators are still lamenting problems besetting the appropriate relating of psychological insights to teaching design, a situation not helped by the persistence of crude assumptions concerning the nature of pedagogical effectiveness. Aims: To propose an analytical or…
Towards a Neuronal Gauge Theory
Sengupta, Biswa; Tozzi, Arturo; Cooray, Gerald K.; Douglas, Pamela K.; Friston, Karl J.
2016-01-01
Given the amount of knowledge and data accruing in the neurosciences, is it time to formulate a general principle for neuronal dynamics that holds at evolutionary, developmental, and perceptual timescales? In this paper, we propose that the brain (and other self-organised biological systems) can be characterised via the mathematical apparatus of a gauge theory. The picture that emerges from this approach suggests that any biological system (from a neuron to an organism) can be cast as resolving uncertainty about its external milieu, either by changing its internal states or its relationship to the environment. Using formal arguments, we show that a gauge theory for neuronal dynamics—based on approximate Bayesian inference—has the potential to shed new light on phenomena that have thus far eluded a formal description, such as attention and the link between action and perception. PMID:26953636
Social evolution theory for microorganisms.
West, Stuart A; Griffin, Ashleigh S; Gardner, Andy; Diggle, Stephen P
2006-08-01
Microorganisms communicate and cooperate to perform a wide range of multicellular behaviours, such as dispersal, nutrient acquisition, biofilm formation and quorum sensing. Microbiologists are rapidly gaining a greater understanding of the molecular mechanisms involved in these behaviours, and the underlying genetic regulation. Such behaviours are also interesting from the perspective of social evolution - why do microorganisms engage in these behaviours given that cooperative individuals can be exploited by selfish cheaters, who gain the benefit of cooperation without paying their share of the cost? There is great potential for interdisciplinary research in this fledgling field of sociomicrobiology, but a limiting factor is the lack of effective communication of social evolution theory to microbiologists. Here, we provide a conceptual overview of the different mechanisms through which cooperative behaviours can be stabilized, emphasizing the aspects most relevant to microorganisms, the novel problems that microorganisms pose and the new insights that can be gained from applying evolutionary theory to microorganisms.
Supersymmetry and String Theory
NASA Astrophysics Data System (ADS)
Dine, Michael
2016-01-01
Preface to the first edition; Preface to the second edition; A note on choice of metric; Text website; Part I. Effective Field Theory: The Standard Model, Supersymmetry, Unification: 1. Before the Standard Model; 2. The Standard Model; 3. Phenomenology of the Standard Model; 4. The Standard Model as an effective field theory; 5. Anomalies, instantons and the strong CP problem; 6. Grand unification; 7. Magnetic monopoles and solitons; 8. Technicolor: a first attempt to explain hierarchies; Part II. Supersymmetry: 9. Supersymmetry; 10. A first look at supersymmetry breaking; 11. The Minimal Supersymmetric Standard Model; 12. Supersymmetric grand unification; 13. Supersymmetric dynamics; 14. Dynamical supersymmetry breaking; 15. Theories with more than four conserved supercharges; 16. More supersymmetric dynamics; 17. An introduction to general relativity; 18. Cosmology; 19. Astroparticle physics and inflation; Part III. String Theory: 20. Introduction; 21. The bosonic string; 22. The superstring; 23. The heterotic string; 24. Effective actions in ten dimensions; 25. Compactification of string theory I. Tori and orbifolds; 26. Compactification of string theory II. Calabi-Yau compactifications; 27. Dynamics of string theory at weak coupling; 28. Beyond weak coupling: non-perturbative string theory; 29. Large and warped extra dimensions; 30. The landscape: a challenge to the naturalness principle; 31. Coda: where are we headed?; Part IV. The Appendices: Appendix A. Two-component spinors; Appendix B. Goldstone's theorem and the pi mesons; Appendix C. Some practice with the path integral in field theory; Appendix D. The beta function in supersymmetric Yang-Mills theory; References; Index.
Naylor, Ron
2007-03-01
The aim of Galileo's tidal theory was to show that the tides were produced entirely by the earth's motion and thereby to demonstrate the physical truth of Copernicanism. However, in the Dialogue Concerning the Two Chief World Systems Galileo did not explain some of the most significant aspects of the theory completely. As a consequence, the way the theory works has long been disputed. Though there exist a number of interpretations in the literature, the most widely accepted are based on ideas that are not explicitly articulated by Galileo in the Dialogue. This essay attempts to understand the way the theory functions in terms of Galilean physics. It is an interpretation of the theory based solely on Galileo's arguments--and one that reveals it to have had some unrecognized consequences. This interpretation indicates that Galileo's theory would not have worked in the manner he described in the Dialogue.
Children's theories of motivation.
Gurland, Suzanne T; Glowacky, Victoria C
2011-09-01
To investigate children's theories of motivation, we asked 166 children (8-12 years of age) to rate the effect of various motivational strategies on task interest, over the short and long terms, in activities described as appealing or unappealing. Children viewed the rewards strategy as resulting in greatest interest except when implemented over the long term for appealing activities. Individual difference analyses revealed that some children held operant theories of motivation, in which rewards were central, and others held hybrid theories, in which rewards were key, but some allowance was made for interest to be self-sustaining in the absence of inducements. Children's theories predicted their academic self-regulation. Their theories are discussed relative to an expert theory of motivation.
Automated Lattice Perturbation Theory
Monahan, Christopher
2014-11-01
I review recent developments in automated lattice perturbation theory. Starting with an overview of lattice perturbation theory, I focus on the three automation packages currently "on the market": HiPPy/HPsrc, Pastor and PhySyCAl. I highlight some recent applications of these methods, particularly in B physics. In the final section I briefly discuss the related, but distinct, approach of numerical stochastic perturbation theory.
NASA Technical Reports Server (NTRS)
Ostwald, Wolfgang
1988-01-01
A brief summary of the fundamentals of the Linear theory of flotation is given. The theory by no means contradicts the previous Laminar theory or even the thermodynamics (Wark-Siedler), rather it is a refinement of the known Hardy-Langmuir-Harkin conceptions for the case when there are not two phases and phase boundaries, but rather three phases and corresponding phase boundary edges. The appearance of such three-phase boundaries (ore, water, air) is characteristic for modern flotation methods.
Theory Modeling and Simulation
Shlachter, Jack
2012-08-23
Los Alamos has a long history in theory, modeling and simulation. We focus on multidisciplinary teams that tackle complex problems. Theory, modeling and simulation are tools to solve problems just like an NMR spectrometer, a gas chromatograph or an electron microscope. Problems should be used to define the theoretical tools needed and not the other way around. Best results occur when theory and experiments are working together in a team.
ERIC Educational Resources Information Center
Costley, Kevin C.
2006-01-01
University professors teaching pre-service teachers base much of their philosophies on theories. Students often ask "Why do we have theories?" "What is the purpose of theories?" "If we like a theory, do we have to use all of the theory?" The most frequent controversial issue is how to use a particular theory in a practical way. In the quest for…
Between Theory and Observations
NASA Astrophysics Data System (ADS)
Wepster, Steven
Three great mathematicians dominate the history of lunar theory in the middle of the eighteenth century: Leonhard Euler, Alexis Clairaut, and Jean le Rond d’Alembert. Each of them made a lasting contribution to the theory of celestial mechanics and their results had a broader impact than on lunar theory alone. To name but a few examples, Euler codified the trigonometric functions and pioneered the method of variation of orbital constants; Clairaut solved the arduous problem of the motion of the lunar apogee, thereby dealing a decisive blow to the sceptics of Newton’s law of gravitation; and d’Alembert worked out an accurate theory of precession and nutation.
1976-05-01
A~ —~ on 022 CAMBRIDGE UNIV (ENGLAND) CAVEND ISH LAB —. FIG 20/12 —“1THEORY OF SOLID SURFACES .(U) MAY 76 ~J C INKS ON, P W ANDERSON AF AFOSR...t_ ~ - ~ - ~~~~~ ~~ ~~~~~~~~~~~~~~~~~~~ Grant Number AFOSR 73—2le~9 ~ Theory of Solid Surfaces J.C. INKSON and P.W. ANDERSON Cavendish Laboratory... solid state techniques to the theory of nucleii and neutron stars . On surfaces an important : ew development is described in the theory of catalysis
NASA Astrophysics Data System (ADS)
Chen, Jing-Yuan; Son, Dam Thanh
2017-02-01
We develop an extension of the Landau Fermi liquid theory to systems of interacting fermions with non-trivial Berry curvature. We propose a kinetic equation and a constitutive relation for the electromagnetic current that together encode the linear response of such systems to external electromagnetic perturbations, to leading and next-to-leading orders in the expansion over the frequency and wave number of the perturbations. We analyze the Feynman diagrams in a large class of interacting quantum field theories and show that, after summing up all orders in perturbation theory, the current-current correlator exactly matches with the result obtained from the kinetic theory.
Lincoln, Don
2016-07-12
The Big Bang is the name of the most respected theory of the creation of the universe. Basically, the theory says that the universe was once smaller and denser and has been expending for eons. One common misconception is that the Big Bang theory says something about the instant that set the expansion into motion, however this isnât true. In this video, Fermilabâs Dr. Don Lincoln tells about the Big Bang theory and sketches some speculative ideas about what caused the universe to come into existence.
Lincoln, Don
2014-09-30
The Big Bang is the name of the most respected theory of the creation of the universe. Basically, the theory says that the universe was once smaller and denser and has been expending for eons. One common misconception is that the Big Bang theory says something about the instant that set the expansion into motion, however this isn’t true. In this video, Fermilab’s Dr. Don Lincoln tells about the Big Bang theory and sketches some speculative ideas about what caused the universe to come into existence.
Grounded theory in medical education research: AMEE Guide No. 70.
Watling, Christopher J; Lingard, Lorelei
2012-01-01
Qualitative research in general and the grounded theory approach in particular, have become increasingly prominent in medical education research in recent years. In this Guide, we first provide a historical perspective on the origin and evolution of grounded theory. We then outline the principles underlying the grounded theory approach and the procedures for doing a grounded theory study, illustrating these elements with real examples. Next, we address key critiques of grounded theory, which continue to shape how the method is perceived and used. Finally, pitfalls and controversies in grounded theory research are examined to provide a balanced view of both the potential and the challenges of this approach. This Guide aims to assist researchers new to grounded theory to approach their studies in a disciplined and rigorous fashion, to challenge experienced researchers to reflect on their assumptions, and to arm readers of medical education research with an approach to critically appraising the quality of grounded theory studies.
Superstrings. A theory of everything?
NASA Astrophysics Data System (ADS)
Davies, P. C. W.; Brown, J.
The first part of this book presents an introduction, in nonmathematical terms, to the basic ideas of superstring theoryand its potential physical and cosmological implications. This part is written by P. C. W. Davies. The second part of the book presents transcripts of interviews with theoretical physicists involved in developing superstring theory. These interviews were originally broadcast in a BBC Radio science documentary. The book includes the text of the interviews with the physicists John Schwarz, Edward Witten, Michael Green, David Gross, John Ellis, Abdus Salam, Sheldon Glashow, Richard Feynman and Steven Weinberg.
Studies in quantum information theory
NASA Astrophysics Data System (ADS)
Menicucci, Nicolas C.
Quantum information theory started as the backdrop for quantum computing and is often considered only in relation to this technology, which is still in its infancy. But quantum information theory is only partly about quantum computing. While much of the interest in this field is spurred by the possible use of quantum computers for code breaking using fast factoring algorithms, to a physicist interested in deeper issues, it presents an entirely new set of questions based on an entirely different way of looking at the quantum world. This thesis is an exploration of several topics in quantum information theory. But it is also more than this. This thesis explores the new paradigm brought about by quantum information theory---that of physics as the flow of information. The thesis consists of three main parts. The first part describes my work on continuous-variable cluster states, a new platform for quantum computation. This begins with background material discussing classical and quantum computation and emphasizing the physical underpinnings of each, followed by a discussion of two recent unorthodox models of quantum computation. These models are combined into an original proposal for quantum computation using continuous-variable cluster states, including a proposed optical implementation. These are followed by a mathematical result radically simplifying the optical construction. Subsequent work simplifies this connection even further and provides a constructive proposal for scalable generation of large-scale cluster states---necessary if there is to be any hope of using this method in practical quantum computation. Experimental implementation is currently underway by my collaborators at The University of Virginia. The second part describes my work related to the physics of trapped ions, starting with an overview of the basic theory of linear ion traps. Although ion traps are often discussed in terms of their potential use for quantum computation, my work looks at their
A Theory of Imperfection: An Imperfect Theory?
ERIC Educational Resources Information Center
Piel, Ellen R.
1979-01-01
Problems faced by counselor education programs is that of reconciling the split between the traditional academic emphasis on teaching and research and practical experience and personal growth. Contends counselors' failure to recognize the value of theories in counseling may pose some problems for our profession as a whole. (Author)
Field Theories from the Relativistic Law of Motion
NASA Astrophysics Data System (ADS)
Singh, Parampreet; Dadhich, Naresh
From the relativistic law of motion we attempt to deduce the field theories corresponding to the force law being linear and quadratic in four-velocity of the particle. The linear law leads to the vector gauge theory which could be the Abelian Maxwell electrodynamics or the non-Abelian Yang-Mills theory. On the other hand, the quadratic law demands space-time metric as its potential which is equivalent to demanding the principle of equivalence. It leads to the tensor theory of gravitational field - general relativity. It is remarkable that a purely dynamical property of the force law leads uniquely to the corresponding field theories.
Trubitsyn, A G
2012-01-01
In attempts to develop a means of life prolongation the humankind has created more than three hundred theories of the aging; each of them offers the original cause of aging. However, none of them has given practical result by now. The majority of the theories have now only historical interest. There are several different theories that are mainly under consideration currently. They are based on reliable, proven evidence: the free radical theory, the protein error theory, the replicative senescence theory, the theory of reparation weakening, the immunological theory, several versions of neuroendocrinal theories, and programmed aging theory. The theory presented here is based on conception that the life as the phenomenon represents many of the interconnected physical and chemical processes propelled by energy of the mitochondrial bioenergetical machine. Gradual degradation of all vital processes is caused by the programmed decrease in level of bioenergetics. This theory unites all existing theories of aging constructed on authentic facts: it is shown, that such fundamental phenomena accompanying aging process as the increase in level of reactive oxygen species (ROS), the decrease in the general level of protein synthesis, the limitation of cellular dividing (Haiflick limit), decrease in efficiency of reparation mechanisms are caused by bioenergetics attenuation. Each of these phenomena in turn generates a number of harmful secondary processes. Any of the theories bases on one of these destructive phenomena or their combination. Hence, each of them describes one of sides of process of the aging initially caused by programmed decrease of level of bioenergetics. This united theory gives the chance to understand the nature of aging clock and explains a phenomenon of increase in longevity at the condition of food restriction. Failures of attempts to develop means from aging are explained by that the manipulations with the separate secondary phenomena of attenuation of
Prospect Theory for Online Financial Trading
NASA Astrophysics Data System (ADS)
Liu, Yang-Yu; Nacher, Jose C.; Ochiai, Tomoshiro; Martino, Mauro; Altshuler, Yaniv
2014-03-01
Prospect theory is widely viewed as the best available descriptive model of how people evaluate risk in experimental settings. According to prospect theory, people make decisions based on the potential value of losses and gains rather than the final outcome. People are risk-averse with respect to gains and risk-seeking with respect to losses, a phenomenon called ``loss aversion''. Despite of the fact that prospect theory has been well studied in behavioral economics at the theoretical level, there exist very few empirical research and most of them has been undertaken with micro-panel data. Here we analyze the trading activities of over 1.5 million members of an online financial trading community over 28 months, aiming to explore the large-scale empirical aspect of prospect theory. By analyzing and comparing the behaviour of ``winners'' and ``losers'', i.e., traders with positive or negative final net profit, we find clear evidence of the loss aversion phenomenon, an essence in prospect theory. This work demonstrates an unprecedented large-scale empirical evidence of prospect theory. It has immediate implication in financial trading, e.g., developing new trading strategies by minimizing the effect of loss aversion. It also provides opportunity to augment online social trading, where users are allowed to watch and follow the trading activity of others, by predicting potential winners based on their historical trading behaviour.
Lai, W M; Mow, V C; Sun, D D; Ateshian, G A
2000-08-01
The main objective of this study is to determine the nature of electric fields inside articular cartilage while accounting for the effects of both streaming potential and diffusion potential. Specifically, we solve two tissue mechano-electrochemical problems using the triphasic theories developed by Lai et al. (1991, ASME J. Biomech Eng., 113, pp. 245-258) and Gu et al. (1998, ASME J. Biomech. Eng., 120, pp. 169-180) (1) the steady one-dimensional permeation problem; and (2) the transient one-dimensional ramped-displacement, confined-compression, stress-relaxation problem (both in an open circuit condition) so as to be able to calculate the compressive strain, the electric potential, and the fixed charged density (FCD) inside cartilage. Our calculations show that in these two technically important problems, the diffusion potential effects compete against the flow-induced kinetic effects (streaming potential) for dominance of the electric potential inside the tissue. For softer tissues of similar FCD (i.e., lower aggregate modulus), the diffusion potential effects are enhanced when the tissue is being compressed (i.e., increasing its FCD in a nonuniform manner) either by direct compression or by drag-induced compaction; indeed, the diffusion potential effect may dominate over the streaming potential effect. The polarity of the electric potential field is in the same direction of interstitial fluid flow when streaming potential dominates, and in the opposite direction of fluid flow when diffusion potential dominates. For physiologically realistic articular cartilage material parameters, the polarity of electric potential across the tissue on the outside (surface to surface) may be opposite to the polarity across the tissue on the inside (surface to surface). Since the electromechanical signals that chondrocytes perceive in situ are the stresses, strains, pressures and the electric field generated inside the extracellular matrix when the tissue is deformed, the
Quantum mechanics and quantum information theory
NASA Astrophysics Data System (ADS)
van Camp, Wesley William
The principle aim of this dissertation is to investigate the philosophical application of quantum information theory to interpretational issues regarding the theory of quantum mechanics. Recently, quantum information theory has emerged as a potential source for such an interpretation. The main question with which this dissertation will be concerned is whether or not an information-theoretic interpretation can serve as a conceptually acceptable interpretation of quantum mechanics. It will be argued that some of the more obvious approaches -- that quantum information theory shows us that ultimately the world is made of information, and quantum Bayesianism -- fail as philosophical interpretations of quantum mechanics. However, the information-theoretic approach of Clifton, Bub, and Halvorson introduces Einstein's distinction between principle theories and constructive theories, arguing that quantum mechanics is best understood as an information-theoretic principle theory. While I argue that this particular approach fails, it does offer a viable new philosophical role for information theory. Specifically, an investigation of interpretationally successful principle theories such as Newtonian mechanics, special relativity, and general relativity, shows that the particular principles employed are necessary as constitutive elements of a framework which partially defines the basic explanatory concepts of space, time, and motion. Without such constitutive principles as preconditions for empirical meaning, scientific progress is hampered. It is argued that the philosophical issues in quantum mechanics stem from an analogous conceptual crisis. On the basis of this comparison, the best strategy for resolving these problems is to apply a similar sort of conceptual analysis to quantum mechanics so as to provide an appropriate set of constitutive principles clarifying the conceptual issues at stake. It is further argued that quantum information theory is ideally placed as a novel
Universality and string theory
NASA Astrophysics Data System (ADS)
Bachlechner, Thomas Christian
The first run at the Large Hadron Collider has deeply challenged conventional notions of naturalness, and CMB polarization experiments are about to open a new window to early universe cosmology. As a compelling candidate for the ultraviolet completion of the standard model, string theory provides a prime opportunity to study both early universe cosmology and particle physics. However, relating low energy observations to ultraviolet physics requires knowledge of the metastable states of string theory through the study of vacua. While it is difficult to directly obtain infrared data from explicit string theory constructions, string theory imposes constraints on low energy physics. The study of ensembles of low energy theories consistent with ultra-violet constraints provides insight on generic features we might expect to occur in string compactifications. In this thesis we present a statistical treatment of vacuum stability and vacuum properties in the context of random supergravity theories motivated by string theory. Early universe cosmology provides another avenue to high energy physics. From the low energy perspective large field inflation is typically considered highly unnatural: the scale relevant for the diameter of flat regions in moduli space is sub-Planckian in regions of perturbative control. To approach this problem, we consider generic Calabi-Yau compactifications of string theory and find that super-Planckian diameters of axion fundamental domains in fact arise generically. We further demonstrate that such super-Planckian flat regions are plausibly consistent with theWeak Gravity Conjecture.
NASA Astrophysics Data System (ADS)
Livens, G. H.
2016-10-01
Preface; 1. The electric field; 2. Dielectric theory; 3. Electric currents; 4. The magnetic field; 5. The dynamics of the magnetic field; 6. Maxwell's electromagnetic theory; 7. Electromagnetic oscillations and waves; 8. The electrodynamics of moving media; Appendix 1. On the mechanism of magnetic induction; Appendix 2. On the mechanism of metallic conduction; Index.
ERIC Educational Resources Information Center
Minter, Robert L.
2011-01-01
This article addresses the myriad of pedagogical and andragogical issues facing university educators in the student learning process. It briefly explores the proliferation of learning theories in an attempt to develop awareness among faculty who teach at the university/college levels that not all theories of learning apply to the adult learner. In…
ERIC Educational Resources Information Center
Shor, Mikhael
2003-01-01
States making game theory relevant and accessible to students is challenging. Describes the primary goal of GameTheory.net is to provide interactive teaching tools. Indicates the site strives to unite educators from economics, political and computer science, and ecology by providing a repository of lecture notes and tests for courses using…
History, Theory, and Education
ERIC Educational Resources Information Center
Rury, John L.
2011-01-01
In this article, the author discusses the question of theory as it may pertain to the history of education, with particular attention to the United States. Historians, like everyone else, have little choice regarding the use of theory; to one extent or another they must. The question is how much and to what end. The author aims to consider the…
Evaluating Conceptual Metaphor Theory
ERIC Educational Resources Information Center
Gibbs, Raymond W., Jr.
2011-01-01
A major revolution in the study of metaphor occurred 30 years ago with the introduction of "conceptual metaphor theory" (CMT). Unlike previous theories of metaphor and metaphorical meaning, CMT proposed that metaphor is not just an aspect of language, but a fundamental part of human thought. Indeed, most metaphorical language arises from…
NASA Astrophysics Data System (ADS)
Maldacena, Juan Martín
D-Branes on Calabi-Yau manifolds / Paul S. Aspinwall -- Lectures on AdS/CFT / Juan M. Maldacena -- Tachyon dynamics in open string theory / Ashoke Sen -- TASI/PITP/ISS lectures on moduli and microphysics / Eva Silverstein -- The duality cascade / Matthew J. Strassler -- Perturbative computations in string field theory / Washington Taylor -- Student seminars -- Student participants -- Lecturers, directors, and local organizing committee.
1981-03-31
measured and appear to be comparable to those predicted by the Vlasov-fluid theory of Seylerl and the finite Larmor radius theory of Freidberg and...C.E. Seyler, "Vlasov-Fluid Stability of a Rigidly Rotating Theta Pinch," Phys. Fluids 22, 2324, (1979). 2. J.P. Freidberg , L.D. Pearlstein
NASA Technical Reports Server (NTRS)
Iesan, D.
1980-01-01
The development of the theory of thermoelasticity, which examines the interactions between the deformation of elastic media and the thermal field, is traced and the fundamental problems of the theory are presented. Results of recent studies on the subject are presented. Emphasis is primarily on media with generalized anisotropy, or isotropy media. Thermomechanical problems and mathematical formulations and resolutions are included.
ERIC Educational Resources Information Center
Roller, Duane H. D.
1981-01-01
Focusing on history of physics, which began about 600 B.C. with the Ionian Greeks and reaching full development within three centuries, suggests that the creation of the concept of the atom is understandable within the context of Greek physical theory; so is the rejection of the atomic theory by the Greek physicists. (Author/SK)
ERIC Educational Resources Information Center
Mislevy, Robert J.
Educational test theory consists of statistical and methodological tools to support inferences about examinees' knowledge, skills, and accomplishments. The evolution of test theory has been shaped by the nature of users' inferences which, until recently, have been framed almost exclusively in terms of trait and behavioral psychology. Progress in…
NASA Astrophysics Data System (ADS)
Zeh, H. D.
1999-04-01
This is a brief reply to S. Goldstein's article "Quantum theory without observers" in Physics Today. It is pointed out that Bohm's pilot wave theory is successful only because it keeps Schrödinger's (exact) wave mechanics unchanged, while the rest of it is observationally meaningless and solely based on classical prejudice.
French Theory's American Adventures
ERIC Educational Resources Information Center
Cusset, Francois
2008-01-01
In this article, the author discusses how it is simply too late to be still speaking about French theory and its role in the intellectual life of the United States today. It seems to many observers that the gap between real-life politics and theory's guerrillas is much too wide already, after 30 years of academic fever, for the two worlds to even…
Towards Extended Vantage Theory
ERIC Educational Resources Information Center
Glaz, Adam
2010-01-01
The applicability of Vantage Theory (VT), a model of (colour) categorization, to linguistic data largely depends on the modifications and adaptations of the model for the purpose. An attempt to do so proposed here, called Extended Vantage Theory (EVT), slightly reformulates the VT conception of vantage by capitalizing on some of the entailments of…
ERIC Educational Resources Information Center
Jaeger, Audrey J.; Dunstan, Stephany; Thornton, Courtney; Rockenbach, Alyssa B.; Gayles, Joy G.; Haley, Karen J.
2013-01-01
When making decisions that impact student learning, college educators often consider previous experiences, precedent, common sense, and advice from colleagues. But how often do they consider theory? At a recent state-level educators' meeting, the authors of this article asked 50 student affairs educators about the use of theory in their practice.…
Catterall, Simon; Hubisz, Jay; Balachandran, Aiyalam; Schechter, Joe
2013-01-05
This final report describes the activities of the high energy theory group at Syracuse University for the period 1 January 2010 through April 30 2013. The research conducted by the group includes lattice gauge theory, non-commutative geometry, phenomenology and mathematical physics.
ERIC Educational Resources Information Center
Mayer, William V.
In this paper the author examines the question of whether evolution is a theory or a dogma. He refutes the contention that there is a monolithic scientific conspiracy to present evolution as dogma and suggests that his own presentation might be more appropriately entitled "Creationism: Theory or Dogma." (PEB)
Theory and Motivational Psychology.
ERIC Educational Resources Information Center
Atkinson, John W.
Motivational psychology and test theory are compared in this discussion, which focuses on distinguishing the effects of motivation and of ability on test performance and educational achievement. Recent theory in achievement motivation considers the motivational significance of future goals as they affect present activities that are instrumental in…
ERIC Educational Resources Information Center
Peller, Lili E.
1996-01-01
Discusses several theories of play advanced before the development of psychoanalysis, including the theories of surplus energy, recreation, and practice. Examines the psychoanalytical view advanced by Freud and others, which focuses on the emotional release of play and its role in discovery and learning. (MDM)
ERIC Educational Resources Information Center
Rexhepi, Jevdet; Torres, Carlos Alberto
2011-01-01
This paper discusses Critical Theory, a model of theorizing in the field of the political sociology of education. We argue for a "reimagined" Critical Theory to herald an empowering, liberatory education that fosters curiosity and critical thinking, and a means for successful bottom-up, top-down political engagement. We present arguments…
Organization Theory as Ideology.
ERIC Educational Resources Information Center
Greenfield, Thomas B.
The theory that organizations are ideological inventions of the human mind is discussed. Organizational science is described as an ideology which is based upon social concepts and experiences. The main justification for organizational theory is that it attempts to answer why we behave as we do in social organizations. Ways in which ideas and…
Administrative Theory in Transition.
ERIC Educational Resources Information Center
Griffiths, Daniel E.
This monograph analyzes transition in educational administrative theory. A brief introductory section describes the theoretical movement, the substance and repercussions of Thomas Greenfield's critique of educational administrative theory in 1974, and emerging qualitative approaches. Seven readings, all written by the volume's author, view…
The Interpersonal Theory of Suicide
Van Orden, Kimberly A.; Witte, Tracy K.; Cukrowicz, Kelly C.; Braithwaite, Scott; Selby, Edward A.; Joiner, Thomas E.
2011-01-01
Suicidal behavior is a major problem worldwide and at the same time has received relatively little empirical attention. This relative lack of empirical attention may be due in part to a relative absence of theory development regarding suicidal behavior. The current paper presents the Interpersonal Theory of Suicidal Behavior. We propose that the most dangerous form of suicidal desire is caused by the simultaneous presence of two interpersonal constructs—thwarted belongingness and perceived burdensomeness (and hopelessness about these states)—and further, that the capability to engage in suicidal behavior is separate from the desire to engage in suicidal behavior. According to the theory, the capability for suicidal behavior emerges, via habituation and opponent processes, in response to repeated exposure to physically painful and/or fear-inducing experiences. In the current paper, the theory’s hypotheses are more precisely delineated than in previous presentations (Joiner, 2005), with the aim of inviting scientific inquiry and potential falsification of the theory’s hypotheses. PMID:20438238
Gravity: A gauge theory perspective
NASA Astrophysics Data System (ADS)
Nester, James M.; Chen, Chiang-Mei
2016-07-01
The evolution of a generally covariant theory is under-determined. One hundred years ago such dynamics had never before been considered; its ramifications were perplexing, its future important role for all the fundamental interactions under the name gauge principle could not be foreseen. We recount some history regarding Einstein, Hilbert, Klein and Noether and the novel features of gravitational energy that led to Noether’s two theorems. Under-determined evolution is best revealed in the Hamiltonian formulation. We developed a covariant Hamiltonian formulation. The Hamiltonian boundary term gives covariant expressions for the quasi-local energy, momentum and angular momentum. Gravity can be considered as a gauge theory of the local Poincaré group. The dynamical potentials of the Poincaré gauge theory of gravity are the frame and the connection. The spacetime geometry has in general both curvature and torsion. Torsion naturally couples to spin; it could have a significant magnitude and yet not be noticed, except on a cosmological scale where it could have significant effects.
Management applications of discontinuity theory
Angeler, David G.; Allen, Craig R.; Barichievy, Chris; Eason, Tarsha; Garmestani, Ahjond S.; Graham, Nicholas A.J.; Granholm, Dean; Gunderson, Lance H.; Knutson, Melinda; Nash, Kirsty L.; Nelson, R. John; Nystrom, Magnus; Spanbauer, Trisha; Stow, Craig A.; Sundstrom, Shana M.
2015-01-01
Human impacts on the environment are multifaceted and can occur across distinct spatiotemporal scales. Ecological responses to environmental change are therefore difficult to predict, and entail large degrees of uncertainty. Such uncertainty requires robust tools for management to sustain ecosystem goods and services and maintain resilient ecosystems.We propose an approach based on discontinuity theory that accounts for patterns and processes at distinct spatial and temporal scales, an inherent property of ecological systems. Discontinuity theory has not been applied in natural resource management and could therefore improve ecosystem management because it explicitly accounts for ecological complexity.Synthesis and applications. We highlight the application of discontinuity approaches for meeting management goals. Specifically, discontinuity approaches have significant potential to measure and thus understand the resilience of ecosystems, to objectively identify critical scales of space and time in ecological systems at which human impact might be most severe, to provide warning indicators of regime change, to help predict and understand biological invasions and extinctions and to focus monitoring efforts. Discontinuity theory can complement current approaches, providing a broader paradigm for ecological management and conservation.
Jackendoff, Ray
2017-03-01
Formal theories of mental representation have receded from the importance they had in the early days of cognitive science. I argue that such theories are crucial in any mental domain, not just for their own sake, but to guide experimental inquiry, as well as to integrate the domain into the mind as a whole. To illustrate the criteria of adequacy for theories of mental representation, I compare two theoretical approaches to language: classical generative grammar (Chomsky, 1965, 1981, 1995) and the parallel architecture (Jackendoff, 1997, 2002). The grounds for comparison include (a) the internal coherence of the theory across phonology, syntax, and semantics; (b) the relation of language to other mental faculties; (c) the relationship between grammar and lexicon; (d) relevance to theories of language processing; and (e) the possibility of languages with little or no syntax.
NASA Astrophysics Data System (ADS)
Wagner, Richard P.; Norman, M. L.
2006-12-01
A working example of a Basic SkyNode serving theoretical data will be presented. The data is taken from the Simulated Cluster Archive (a set of simulated galaxy clusters, where each cluster was computed using four different physics models). The Theory SkyNode tables contain columns of both computational and observational interest. Examples will be shown of using this theoretical data for comparison to data taken from observational SkyNodes, and vice versa. The relative ease of setting up the Theory SkyNode is of import, as it represents a clear way to present tabular theory data to the Virtual Observatory. Also, the Theory SkyNode provides a prototype for additional "theory catalogs", which wil be created from other simulations. This work is supported by the University of California Office of the President via UCDRD-LLNL award "Scientific Data Management". Travel funding was provided by the US NVO Summer School.
Theories with Extra Dimensions at Finite Temperature
Gruzza, Alessia
2005-10-12
In 5-dimensional theories on multiply-connected manifolds the fifth component of the gauge fields can be identified with the Higgs field. We consider the Hosotani mechanism on S1/Z2 orbifold with an SU(2) gauge group. When A5 gets a VEV the gauge symmetry is completely broken. The VEV is undetermined at the tree level but a potential is generated at one loop. Finite temperature effects on the effective potential are studied.
Comparing periodic-orbit theory to perturbation theory in the asymmetric infinite square well.
Timberlake, Todd K
2010-04-01
An infinite square well with a discontinuous step is one of the simplest systems to exhibit non-Newtonian ray-splitting periodic orbits. This system is analyzed using both time-independent perturbation theory (PT) and periodic-orbit theory and the approximate formulas for the energy eigenvalues derived from these two approaches are compared. The periodic orbits of the system can be divided into classes according to how many times they reflect from the potential step. Different classes of orbits contribute to different orders of PT. The dominant term in the second-order PT correction is due to non-Newtonian orbits that reflect from the step exactly once. In the limit in which PT converges, the periodic-orbit theory results agree with those of PT, but outside of this limit the periodic-orbit theory gives much more accurate results for energies above the potential step.
Analytic thinking reduces belief in conspiracy theories.
Swami, Viren; Voracek, Martin; Stieger, Stefan; Tran, Ulrich S; Furnham, Adrian
2014-12-01
Belief in conspiracy theories has been associated with a range of negative health, civic, and social outcomes, requiring reliable methods of reducing such belief. Thinking dispositions have been highlighted as one possible factor associated with belief in conspiracy theories, but actual relationships have only been infrequently studied. In Study 1, we examined associations between belief in conspiracy theories and a range of measures of thinking dispositions in a British sample (N=990). Results indicated that a stronger belief in conspiracy theories was significantly associated with lower analytic thinking and open-mindedness and greater intuitive thinking. In Studies 2-4, we examined the causational role played by analytic thinking in relation to conspiracist ideation. In Study 2 (N=112), we showed that a verbal fluency task that elicited analytic thinking reduced belief in conspiracy theories. In Study 3 (N=189), we found that an alternative method of eliciting analytic thinking, which related to cognitive disfluency, was effective at reducing conspiracist ideation in a student sample. In Study 4, we replicated the results of Study 3 among a general population sample (N=140) in relation to generic conspiracist ideation and belief in conspiracy theories about the July 7, 2005, bombings in London. Our results highlight the potential utility of supporting attempts to promote analytic thinking as a means of countering the widespread acceptance of conspiracy theories.
Pattern activation/recognition theory of mind
du Castel, Bertrand
2015-01-01
In his 2012 book How to Create a Mind, Ray Kurzweil defines a “Pattern Recognition Theory of Mind” that states that the brain uses millions of pattern recognizers, plus modules to check, organize, and augment them. In this article, I further the theory to go beyond pattern recognition and include also pattern activation, thus encompassing both sensory and motor functions. In addition, I treat checking, organizing, and augmentation as patterns of patterns instead of separate modules, therefore handling them the same as patterns in general. Henceforth I put forward a unified theory I call “Pattern Activation/Recognition Theory of Mind.” While the original theory was based on hierarchical hidden Markov models, this evolution is based on their precursor: stochastic grammars. I demonstrate that a class of self-describing stochastic grammars allows for unifying pattern activation, recognition, organization, consistency checking, metaphor, and learning, into a single theory that expresses patterns throughout. I have implemented the model as a probabilistic programming language specialized in activation/recognition grammatical and neural operations. I use this prototype to compute and present diagrams for each stochastic grammar and corresponding neural circuit. I then discuss the theory as it relates to artificial network developments, common coding, neural reuse, and unity of mind, concluding by proposing potential paths to validation. PMID:26236228
Pattern activation/recognition theory of mind.
du Castel, Bertrand
2015-01-01
In his 2012 book How to Create a Mind, Ray Kurzweil defines a "Pattern Recognition Theory of Mind" that states that the brain uses millions of pattern recognizers, plus modules to check, organize, and augment them. In this article, I further the theory to go beyond pattern recognition and include also pattern activation, thus encompassing both sensory and motor functions. In addition, I treat checking, organizing, and augmentation as patterns of patterns instead of separate modules, therefore handling them the same as patterns in general. Henceforth I put forward a unified theory I call "Pattern Activation/Recognition Theory of Mind." While the original theory was based on hierarchical hidden Markov models, this evolution is based on their precursor: stochastic grammars. I demonstrate that a class of self-describing stochastic grammars allows for unifying pattern activation, recognition, organization, consistency checking, metaphor, and learning, into a single theory that expresses patterns throughout. I have implemented the model as a probabilistic programming language specialized in activation/recognition grammatical and neural operations. I use this prototype to compute and present diagrams for each stochastic grammar and corresponding neural circuit. I then discuss the theory as it relates to artificial network developments, common coding, neural reuse, and unity of mind, concluding by proposing potential paths to validation.
[Non-empirical interatomic potentials for transition metals]. Progress report
Not Available
1993-05-01
The report is divided into the following sections: potential-energy functions for d-band metals, potential-energy functions for aluminides and quasicrystals, electronic structure of complex structures and quasicrystals, potential-energy functions in transition-metal oxides, applications to defect structure and mechanical properties, and basic theory of interatomic potentials.
[Non-empirical interatomic potentials for transition metals
Not Available
1993-01-01
The report is divided into the following sections: potential-energy functions for d-band metals, potential-energy functions for aluminides and quasicrystals, electronic structure of complex structures and quasicrystals, potential-energy functions in transition-metal oxides, applications to defect structure and mechanical properties, and basic theory of interatomic potentials.
Introduction to string theory and conformal field theory
Belavin, A. A. Tarnopolsky, G. M.
2010-05-15
A concise survey of noncritical string theory and two-dimensional conformal field theory is presented. A detailed derivation of a conformal anomaly and the definition and general properties of conformal field theory are given. Minimal string theory, which is a special version of the theory, is considered. Expressions for the string susceptibility and gravitational dimensions are derived.
Theory of Multiple Intelligences: Is It a Scientific Theory?
ERIC Educational Resources Information Center
Chen, Jie-Qi
2004-01-01
This essay discusses the status of multiple intelligences (MI) theory as a scientific theory by addressing three issues: the empirical evidence Gardner used to establish MI theory, the methodology he employed to validate MI theory, and the purpose or function of MI theory.
NASA Astrophysics Data System (ADS)
Bastin, Ted
2009-07-01
List of participants; Preface; Part I. Introduction: 1. The function of the colloquium - editorial; 2. The conceptual problem of quantum theory from the experimentalist's point of view O. R. Frisch; Part II. Niels Bohr and Complementarity: The Place of the Classical Language: 3. The Copenhagen interpretation C. F. von Weizsäcker; 4. On Bohr's views concerning the quantum theory D. Bohm; Part III. The Measurement Problem: 5. Quantal observation in statistical interpretation H. J. Groenewold; 6. Macroscopic physics, quantum mechanics and quantum theory of measurement G. M. Prosperi; 7. Comment on the Daneri-Loinger-Prosperi quantum theory of measurement Jeffrey Bub; 8. The phenomenology of observation and explanation in quantum theory J. H. M. Whiteman; 9. Measurement theory and complex systems M. A. Garstens; Part IV. New Directions within Quantum Theory: What does the Quantum Theoretical Formalism Really Tell Us?: 10. On the role of hidden variables in the fundamental structure of physics D. Bohm; 11. Beyond what? Discussion: space-time order within existing quantum theory C. W. Kilmister; 12. Definability and measurability in quantum theory Yakir Aharonov and Aage Petersen; 13. The bootstrap idea and the foundations of quantum theory Geoffrey F. Chew; Part V. A Fresh Start?: 14. Angular momentum: an approach to combinatorial space-time Roger Penrose; 15. A note on discreteness, phase space and cohomology theory B. J. Hiley; 16. Cohomology of observations R. H. Atkin; 17. The origin of half-integral spin in a discrete physical space Ted Bastin; Part VI. Philosophical Papers: 18. The unity of physics C. F. von Weizsäcker; 19. A philosophical obstacle to the rise of new theories in microphysics Mario Bunge; 20. The incompleteness of quantum mechanics or the emperor's missing clothes H. R. Post; 21. How does a particle get from A to B?; Ted Bastin; 22. Informational generalization of entropy in physics Jerome Rothstein; 23. Can life explain quantum mechanics? H. H
Transition state theory for enzyme kinetics.
Truhlar, Donald G
2015-09-15
This article is an essay that discusses the concepts underlying the application of modern transition state theory to reactions in enzymes. Issues covered include the potential of mean force, the quantization of vibrations, the free energy of activation, and transmission coefficients to account for nonequilibrium effect, recrossing, and tunneling.
Transition state theory for enzyme kinetics
Truhlar, Donald G.
2015-01-01
This article is an essay that discusses the concepts underlying the application of modern transition state theory to reactions in enzymes. Issues covered include the potential of mean force, the quantization of vibrations, the free energy of activation, and transmission coefficients to account for nonequilibrium effect, recrossing, and tunneling. PMID:26008760
Montessori and Gardner's Theory of Multiple Intelligences.
ERIC Educational Resources Information Center
Vardin, Patricia A.
2003-01-01
Reviews Gardner's theory of multiple intelligences. Shows how Maria Montessori and Howard Gardner drew similar conclusions regarding human capacity and potential. Examines how Gardner's eight intelligences and underlying core operations lie at the heart of the Montessori exercises and activities. (KB)
Extending Holland's Theory to Adult Women
ERIC Educational Resources Information Center
Harvey, David W.; Whinfield, Richard W.
1973-01-01
The potential of Holland's theory for use in the vocational guidance of adult women depends in part on more validity data with regard to the conceptual meaningfulness of the constructs. This study reports the findings of a correlative analysis between scores on Holland's Vocational Preference Inventory (VPI), which measures the six styles,'' and…
Proofs in Number Theory: History and Heresy.
ERIC Educational Resources Information Center
Rowland, Tim
The domain of number theory lends itself particularly well to generic argument, presented with the intention of conveying the force and structure of a conventional generalized argument through the medium of a particular case. The potential of generic examples as a didactic tool is virtually unrecognized. Although the use of such examples has good…
Field-theory methods in coagulation theory
Lushnikov, A. A.
2011-08-15
Coagulating systems are systems of chaotically moving particles that collide and coalesce, producing daughter particles of mass equal to the sum of the masses involved in the respective collision event. The present article puts forth basic ideas underlying the application of methods of quantum-field theory to the theory of coagulating systems. Instead of the generally accepted treatment based on the use of a standard kinetic equation that describes the time evolution of concentrations of particles consisting of a preset number of identical objects (monomers in the following), one introduces the probability W(Q, t) to find the system in some state Q at an instant t for a specific rate of transitions between various states. Each state Q is characterized by a set of occupation numbers Q = (n{sub 1}, n{sub 2}, ..., n{sub g}, ...), where n{sub g} is the total number of particles containing precisely g monomers. Thereupon, one introduces the generating functional {Psi} for the probability W(Q, t). The time evolution of {Psi} is described by an equation that is similar to the Schroedinger equation for a one-dimensional Bose field. This equation is solved exactly for transition rates proportional to the product of the masses of colliding particles. It is shown that, within a finite time interval, which is independent of the total mass of the entire system, a giant particle of mass about the mass of the entire system may appear in this system. The particle in question is unobservable in the thermodynamic limit, and this explains the well-known paradox of mass-concentration nonconservation in classical kinetic theory. The theory described in the present article is successfully applied in studying the time evolution of random graphs.
NASA Astrophysics Data System (ADS)
Svozil, K.
1995-11-01
Inasmuch as physical theories are formalizable, set theory provides a framework for theoretical physics. Four speculations about the relevance of set theoretical modeling for physics are presented: the role of transcendental set theory (i) in chaos theory, (ii) for paradoxical decompositions of solid three-dimensional objects, (iii) in the theory of effective computability (Church-Turing thesis) related to the possible “solution of supertasks,” and (iv) for weak solutions. Several approaches to set theory and their advantages and disadvatages for physical applications are discussed: Canlorian “naive” (i.e., nonaxiomatic) set theory, contructivism, and operationalism. In the author's opinion, an attitude of “suspended attention” (a term borrowed from psychoanalysis) seems most promising for progress. Physical and set theoretical entities must be operationalized wherever possible. At the same time, physicists should be open to “bizarre” or “mindboggling” new formalisms, which need not be operationalizable or testable at the lime of their creation, but which may successfully lead to novel fields of phenomenology and technology.
Svozil, K.
1995-11-01
Inasmuch as physical theories are formalizable, set theory provides a framework for theoretical physics. Four speculations about the relevance of set theoretical modeling for physics are presented: the role of transcendental set theory (i) in chaos theory, (ii) for paradoxical decompositions of solid three-dimensional objects, (iii) in the theory of effective computability (Church-Turing thesis) related to the possible {open_quotes}solution of supertasks,{close_quotes} and (iv) for weak solutions. Several approaches to set theory and their advantages and disadvantages for physical applications are discussed: Cantorian {open_quotes}naive{close_quotes} (i.e., nonaxiomatic) set theory, contructivism, and operationalism. In the author`s opinion, an attitude, of {open_quotes}suspended attention{close_quotes} (a term borrowed from psychoanalysis) seems most promising for progress. Physical and set theoretical entities must be operationalized wherever possible. At the same time, physicists should be open to {open_quotes}bizarre{close_quotes} or {open_quotes}mindboggling{close_quotes} new formalisms, which need not be operationalizable or testable at the time of their creation, but which may successfully lead to novel fields of phenomenology and technology.
1942-05-04
and progresses through .an explosive. Such a theory must explain how the head of the detonation wave initiates· the reaction (and the detonation ... theory of detonation is based on the assumption that the actual value of 9’ is this lower limit Cf1 ! This is tho so-called hypothesis of’ Chapman and...DEVELOP!i!ENT Progress Report on 11 Theory of Detonation Waves 11 to April 1, 1942 by John von Nounr.n Institute for Adv&nccd Study Princeton
NASA Technical Reports Server (NTRS)
Zhang, Zhimin; Tomlinson, John; Martin, Clyde
1994-01-01
In this work, the relationship between splines and the control theory has been analyzed. We show that spline functions can be constructed naturally from the control theory. By establishing a framework based on control theory, we provide a simple and systematic way to construct splines. We have constructed the traditional spline functions including the polynomial splines and the classical exponential spline. We have also discovered some new spline functions such as trigonometric splines and the combination of polynomial, exponential and trigonometric splines. The method proposed in this paper is easy to implement. Some numerical experiments are performed to investigate properties of different spline approximations.
Nonstandard Methods in Lie Theory
ERIC Educational Resources Information Center
Goldbring, Isaac Martin
2009-01-01
In this thesis, we apply model theory to Lie theory and geometric group theory. These applications of model theory come via nonstandard analysis. In Lie theory, we use nonstandard methods to prove two results. First, we give a positive solution to the local form of Hilbert's Fifth Problem, which asks whether every locally euclidean local…
Drawing Out Theory: Art and the Teaching of Political Theory.
ERIC Educational Resources Information Center
Miller, Char R.
2000-01-01
Discusses how to use art in introductory political theory courses. Provides examples of incorporating art to teach political theory, such as examining Machiavelli's "The Prince" and Michelangelo's "David" to understand Florentine (Florence, Italy) political theory. (CMK)
Bergson's "Matter and Memory" and modern selectionist theories of memory.
McNamara, P
1996-03-01
Bergson's reflections (in Matter and Memory, 1896) on memory anticipated development of modern selectionist theories of memory. Selectionist models offer new and potentially useful approaches to a theory of remembering. On the model of natural selection, these selectionist theories require at least two processing components: a device which generates a range of memory representations and a selection process which preserves a subset of those representations. Bergson shows how the subjective experience of remembering might be understood within a selectionist framework.
Whiteheadian process and quantum theory
Stapp, H.
1998-08-01
There are deep similarities between Whitehead's idea of the process by which nature unfolds and the ideas of quantum theory. Whitehead says that the world is made of ''actual occasions'', each of which arises from potentialities created by prior actual occasions. These actual occasions are happenings modeled on experiential events, each of which comes into being and then perishes, only to be replaced by a successor. It is these experience-like happenings that are the basic realities of nature, according to Whitehead, not the persisting physical particles that Newtonian physics took be the basic entities. Similarly, Heisenberg says that what is really happening in a quantum process is the emergence of an actual from potentialities created by prior actualities. In the orthodox Copenhagen interpretation of quantum theory the actual things to which the theory refer are increments in ''our knowledge''. These increments are experiential events. The particles of classical physics lose their fundamental status: they dissolve into diffuse clouds of possibilities. At each stage of the unfolding of nature the complete cloud of possibilities acts like the potentiality for the occurrence of a next increment in knowledge, whose occurrence can radically change the cloud of possibilities/potentialities for the still-later increments in knowledge. The fundamental difference between these ideas about nature and the classical ideas that reigned from the time of Newton until this century concerns the status of the experiential aspects of nature. These are things such as thoughts, ideas, feelings, and sensations. They are distinguished from the physical aspects of nature, which are described in terms of quantities explicitly located in tiny regions of space and time. According to the ideas of classical physics the physical world is made up exclusively of things of this latter type, and the unfolding of the physical world is determined by causal connections involving only these things
Studies in Density Functional Theory
NASA Astrophysics Data System (ADS)
Lee, Hsing
The first chapter begins with reviews of density -functional theory and Green's function method. The connections between these two theories are emphasized. Then we present an approximate model of kinetic energy functional and a possible form of the universal functional is given through an equality obeyed by true ground state densities. Chapter two is aimed at developing a general formulation of the response function in density-functional theory. We first give our definition of response functions in the context of functional derivative. The parameter-differentiation technique employed greatly reduces the efforts for computations. The advantage of this method is its numerical simplicity. It is also the aim of this chapter to elucidate the connections between exchange-correlation potential and the response functions. We show that the computations of response functions in the Kohn-Sham formulation will be exact if the so-called uniqueness assumption we present here is true. Various integral formulas for nonlinear response functions are derived here for the first time. In the third chapter we demonstrate that the exchange -correlation functional given in the form of Pade approximation to gradient expansion approximation, yields excellent results when applied to atoms. The coefficients for the Pade approximation are derived by numerical fits to the exchange and exchange -correlation energies of the atoms He through Ar. The fitted non-local gradient corrections are used in the minimization of the Kohn-Sham functional to solve for the exchange and exchange-correlation total energies. The resulting standard deviations in the calculated total energies are 0.0043 for exchange only and 0.0014 for exchange-correlation. The conjoint relation of kinetic and exchange energy functionals is proposed in the fourth chapter. Supportive evidence is given numerically and theoretically. Test cases are the second-row atoms and a group of small molecules with Becke equivalent form, and
Gordon, Elijah E.; Xiang, Hongjun; Koehler, Jurgen; Whangbo, Myung -Hwan
2016-03-01
The spins of the low-spin Ir^{4+} (S = 1/2, d^{5}) ions at the octahedral sites of the oxides Sr_{3}NiIrO_{6}, Sr_{2}IrO_{4} and Na_{2}IrO_{3} exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of DFT calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr_{3}NiIrO_{6} and Sr_{2}IrO_{4} are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na_{2}IrO_{3}, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir^{4+} spin orientation of Na_{2}IrO_{3} should have nonzero components along the c- and a-axes directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir^{4+} ions are taken into consideration. There are indications implying that the 5d electrons of Na_{2}IrO_{3} are less strongly localized compared with those of Sr_{3}NiIrO_{6} and Sr_{2}IrO_{4}. This implication was confirmed by showing that the Madelung potentials of the Ir^{4+} ions are less negative in Na_{2}IrO_{3} than in Sr_{3}NiIrO_{6}, Sr_{2}IrO_{4}. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian
Electromagnetic scattering theory
NASA Technical Reports Server (NTRS)
Bird, J. F.; Farrell, R. A.
1986-01-01
Electromagnetic scattering theory is discussed with emphasis on the general stochastic variational principle (SVP) and its applications. The stochastic version of the Schwinger-type variational principle is presented, and explicit expressions for its integrals are considered. Results are summarized for scalar wave scattering from a classic rough-surface model and for vector wave scattering from a random dielectric-body model. Also considered are the selection of trial functions and the variational improvement of the Kirchhoff short-wave approximation appropriate to large size-parameters. Other applications of vector field theory discussed include a general vision theory and the analysis of hydromagnetism induced by ocean motion across the geomagnetic field. Levitational force-torque in the magnetic suspension of the disturbance compensation system (DISCOS), now deployed in NOVA satellites, is also analyzed using the developed theory.
NASA Astrophysics Data System (ADS)
Kawamoto, Noboru; Kugo, Taichiro
String theories seem to have created a breakthrough in theoretical physics. At long last a unified theory of all the fundamental interactions, including gravity, looks possible. This, according to theorist Stephen Hawking, will mark the end of theoretical physics as we have known it, since we will then have a single consistent theory within which to explain all natural phenomena from elementary particles to galactic superclusters. Strings themselves are extremely tiny entities, smaller than the Planck scale, which form loops whose vibrational harmonics can be used to model all the standard elementary particles. Of course the mathematical complexities of the theory are daunting, and physicists are still at a very early stage in understanding how strings and their theoretical cousins superstrings can be used. This proceedings volume gives an overview of the intense recent work in the field and reports latest developments.
NASA Astrophysics Data System (ADS)
Ferry, James P.; Lo, Darren; Ahearn, Stephen T.; Phillips, Aaron M.
Despite the breadth of modern network theory, it can be difficult to apply its results to the task of uncovering terrorist networks: the most useful network analyses are often low-tech, link-following approaches. In the traditional military domain, detection theory has a long history of finding stealthy targets such as submarines. We demonstrate how the detection theory framework leads to a variety of network analysis questions. Some solutions to these leverage existing theory; others require novel techniques - but in each case the solutions contribute to a principled methodology for solving network detection problems. This endeavor is difficult, and the work here represents only a beginning. However, the required mathematics is interesting, being the synthesis of two fields with little common history.
ERIC Educational Resources Information Center
Gunter, Helen M.
2013-01-01
This article reports on a seminar by the Critical Educational Policy and Leadership Research Interest Group in June 2012. The article reports on the papers and our engagement with the need to use theory to develop descriptions and understandings.
DOE R&D Accomplishments Database
Salam, A.
1956-04-01
Lectures with mathematical analysis are given on Dispersion Theory and Causality and Dispersion Relations for Pion-nucleon Scattering. The appendix includes the S-matrix in terms of Heisenberg Operators. (F. S.)
ERIC Educational Resources Information Center
Werner, Suzanne K.
2003-01-01
Describes a series of activities exploring Leonardo da Vinci's tree theory that are designed to strengthen 8th grade students' data collection and problem solving skills in physical science classes. (KHR)
Friedberg, R; Hohenberg, P C
2014-09-01
Formulations of quantum mechanics (QM) can be characterized as realistic, operationalist, or a combination of the two. In this paper a realistic theory is defined as describing a closed system entirely by means of entities and concepts pertaining to the system. An operationalist theory, on the other hand, requires in addition entities external to the system. A realistic formulation comprises an ontology, the set of (mathematical) entities that describe the system, and assertions, the set of correct statements (predictions) the theory makes about the objects in the ontology. Classical mechanics is the prime example of a realistic physical theory. A straightforward generalization of classical mechanics to QM is hampered by the inconsistency of quantum properties with classical logic, a circumstance that was noted many years ago by Birkhoff and von Neumann. The present realistic formulation of the histories approach originally introduced by Griffiths, which we call 'compatible quantum theory (CQT)', consists of a 'microscopic' part (MIQM), which applies to a closed quantum system of any size, and a 'macroscopic' part (MAQM), which requires the participation of a large (ideally, an infinite) system. The first (MIQM) can be fully formulated based solely on the assumption of a Hilbert space ontology and the noncontextuality of probability values, relying in an essential way on Gleason's theorem and on an application to dynamics due in large part to Nistico. Thus, the present formulation, in contrast to earlier ones, derives the Born probability formulas and the consistency (decoherence) conditions for frameworks. The microscopic theory does not, however, possess a unique corpus of assertions, but rather a multiplicity of contextual truths ('c-truths'), each one associated with a different framework. This circumstance leads us to consider the microscopic theory to be physically indeterminate and therefore incomplete, though logically coherent. The completion of the theory
Predictions from String Theory
NASA Astrophysics Data System (ADS)
Kuflik, Eric
String theory is the leading candidate for an underlying theory of nature, as it provides a framework through which to address critical questions left unanswered by the Standard Model and Supersymmetry. A number of predictions of string constructions can be empirically tested at the Large Hadron Collider (LHC) and dark matter experiments. In this work I aim to make generic predictions of string theory, while combining bottom-up approaches to fill in the gaps in our understanding of string theory to make predictions for current and upcoming experiments. First I study moduli masses and claim that moduli dominated the energy density of the universe prior to big bang nucleosynthesis. We argue that in any string theory with stabilized moduli there will be at least one modulus field whose mass is of order the gravitino mass. Cosmology then generically requires the gravitino mass to be greater than 30 TeV and the early cosmological history of the Universe be non-thermal. We are then led to believe that the best-motivated channel for early LHC discovery is gluino pair-production events decaying into a high multiplicity of third generation quarks. We analyze signals and background at the LHC for 7 TeV center of mass energy for 1 fb -1 integrated luminosity, suggesting a reach for gluinos for masses about 650 GeV. Second, I seek to construct a Grand Unified Theory (GUT) within different branches of string theory. One promising GUT, developed outside of string theory, is Flipped-SU(5), which I show has serious phenomenological difficulties. I demonstrate both that Flipped-SU(5) requires an R-symmetry to solve the mu-problem, and that no R-symmetries exist in F-theory. Thus Flipped-SU(5) cannot serve as a GUT within F-theory. Similarly, I seek to construct a GUT within M-theory. My study is based upon the discrete symmetry proposed by Witten that forbids the mu-term and solves the doublet-triplet splitting problem, but does not address how the symmetry might be broken. I find
Leadership styles and theories.
Giltinane, Charlotte Louise
It is useful for healthcare professionals to be able to identify the leadership styles and theories relevant to their nursing practice. Being adept in recognising these styles enables nurses to develop their skills to become better leaders, as well as improving relationships with colleagues and other leaders, who have previously been challenging to work with. This article explores different leadership styles and theories, and explains how they relate to nursing practice.