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Sample records for langevin equation theory

  1. Boedeker's effective theory: From Langevin dynamics to Dyson-Schwinger equations

    SciTech Connect

    Zahlten, Claus Hernandez, Andres Schmidt, Michael G.

    2009-10-15

    The dynamics of weakly coupled, non-abelian gauge fields at high temperature is non-perturbative if the characteristic momentum scale is of order |k|{approx}g{sup 2}T. Such a situation is typical for the processes of electroweak baryon number violation in the early Universe. Boedeker has derived an effective theory that describes the dynamics of the soft field modes by means of a Langevin equation. This effective theory has been used for lattice calculations so far [G.D. Moore, Nucl. Phys. B568 (2000) 367. Available from: (); G.D. Moore, Phys. Rev. D62 (2000) 085011. Available from: ()]. In this work we provide a complementary, more analytic approach based on Dyson-Schwinger equations. Using methods known from stochastic quantitation, we recast Boedeker's Langevin equation in the form of a field theoretic path integral. We introduce gauge ghosts in order to help control possible gauge artefacts that might appear after truncation, and which leads to a BRST symmetric formulation and to corresponding Ward identities. A second set of Ward identities, reflecting the origin of the theory in a stochastic differential equation, is also obtained. Finally, Dyson-Schwinger equations are derived.

  2. Self-consistent generalized Langevin-equation theory for liquids of nonspherically interacting particles

    NASA Astrophysics Data System (ADS)

    Elizondo-Aguilera, L. F.; Zubieta Rico, P. F.; Ruiz-Estrada, H.; Alarcón-Waess, O.

    2014-11-01

    A self-consistent generalized Langevin-equation theory is proposed to describe the self- and collective dynamics of a liquid of linear Brownian particles. The equations of motion for the spherical harmonics projections of the collective and self-intermediate-scattering functions, Fl m ,l m(k ,t ) and Flm ,l m S(k ,t ) , are derived as a contraction of the description involving the stochastic equations of the corresponding tensorial one-particle density nl m(k ,t ) and the translational (α =T ) and rotational (α =R ) current densities jlm α(k ,t ) . Similar to the spherical case, these dynamic equations require as an external input the equilibrium structural properties of the system contained in the projections of the static structure factor, denoted by Sl m ,l m(k ) . Complementing these exact equations with simple (Vineyard-like) approximate relations for the collective and the self-memory functions we propose a closed self-consistent set of equations for the dynamic properties involved. In the long-time asymptotic limit, these equations become the so-called bifurcation equations, whose solutions (the nonergodicity parameters) can be written, extending the spherical case, in terms of one translational and one orientational scalar dynamic order parameter, γT and γR, which characterize the possible dynamical arrest transitions of the system. As a concrete illustrative application of this theory we determine the dynamic arrest diagram of the dipolar hard-sphere fluid. In qualitative agreement with mode coupling theory, the present self-consistent equations also predict three different regions in the state space spanned by the macroscopic control parameters η (volume fraction) and T* (scaled temperature): a region of fully ergodic states, a region of mixed states, in which the translational degrees of freedom become arrested while the orientational degrees of freedom remain ergodic, and a region of fully nonergodic states.

  3. Self-consistent generalized Langevin-equation theory for liquids of nonspherically interacting particles.

    PubMed

    Elizondo-Aguilera, L F; Zubieta Rico, P F; Ruiz-Estrada, H; Alarcón-Waess, O

    2014-11-01

    A self-consistent generalized Langevin-equation theory is proposed to describe the self- and collective dynamics of a liquid of linear Brownian particles. The equations of motion for the spherical harmonics projections of the collective and self-intermediate-scattering functions, F_{lm,lm}(k,t) and F_{lm,lm}^{S}(k,t), are derived as a contraction of the description involving the stochastic equations of the corresponding tensorial one-particle density n_{lm}(k,t) and the translational (α=T) and rotational (α=R) current densities j_{lm}^{α}(k,t). Similar to the spherical case, these dynamic equations require as an external input the equilibrium structural properties of the system contained in the projections of the static structure factor, denoted by S_{lm,lm}(k). Complementing these exact equations with simple (Vineyard-like) approximate relations for the collective and the self-memory functions we propose a closed self-consistent set of equations for the dynamic properties involved. In the long-time asymptotic limit, these equations become the so-called bifurcation equations, whose solutions (the nonergodicity parameters) can be written, extending the spherical case, in terms of one translational and one orientational scalar dynamic order parameter, γ_{T} and γ_{R}, which characterize the possible dynamical arrest transitions of the system. As a concrete illustrative application of this theory we determine the dynamic arrest diagram of the dipolar hard-sphere fluid. In qualitative agreement with mode coupling theory, the present self-consistent equations also predict three different regions in the state space spanned by the macroscopic control parameters η (volume fraction) and T* (scaled temperature): a region of fully ergodic states, a region of mixed states, in which the translational degrees of freedom become arrested while the orientational degrees of freedom remain ergodic, and a region of fully nonergodic states. PMID:25493790

  4. Langevin equations from time series

    NASA Astrophysics Data System (ADS)

    Racca, E.; Porporato, A.

    2005-02-01

    We discuss the link between the approach to obtain the drift and diffusion of one-dimensional Langevin equations from time series, and Pope and Chings relationship for stationary signals. The two approaches are based on different interpretations of conditional averages of the time derivatives of the time series at given levels. The analysis provides a useful indication for the correct application of Pope and Chings relationship to obtain stochastic differential equations from time series and shows its validity, in a generalized sense, for nondifferentiable processes originating from Langevin equations.

  5. Langevin equations from time series.

    PubMed

    Racca, E; Porporato, A

    2005-02-01

    We discuss the link between the approach to obtain the drift and diffusion of one-dimensional Langevin equations from time series, and Pope and Ching's relationship for stationary signals. The two approaches are based on different interpretations of conditional averages of the time derivatives of the time series at given levels. The analysis provides a useful indication for the correct application of Pope and Ching's relationship to obtain stochastic differential equations from time series and shows its validity, in a generalized sense, for nondifferentiable processes originating from Langevin equations. PMID:15783455

  6. Langevin equations for fluctuating surfaces

    NASA Astrophysics Data System (ADS)

    Chua, Alvin L.-S.; Haselwandter, Christoph A.; Baggio, Chiara; Vvedensky, Dimitri D.

    2005-11-01

    Exact Langevin equations are derived for the height fluctuations of surfaces driven by the deposition of material from a molecular beam. We consider two types of model: deposition models, where growth proceeds by the deposition and instantaneous local relaxation of particles, with no subsequent movement, and models with concurrent random deposition and surface diffusion. Starting from a Chapman-Kolmogorov equation the deposition, relaxation, and hopping rules of these models are first expressed as transition rates within a master equation for the joint height probability density function. The Kramers-Moyal-van Kampen expansion of the master equation in terms of an appropriate “largeness” parameter yields, according to a limit theorem due to Kurtz [Stoch. Proc. Appl. 6, 223 (1978)], a Fokker-Planck equation that embodies the statistical properties of the original lattice model. The statistical equivalence of this Fokker-Planck equation, solved in terms of the associated Langevin equation, and solutions of the Chapman-Kolmogorov equation, as determined by kinetic Monte Carlo (KMC) simulations of the lattice transition rules, is demonstrated by comparing the surface roughness and the lateral height correlations obtained from the two formulations for the Edwards-Wilkinson [Proc. R. Soc. London Ser. A 381, 17 (1982)] and Wolf-Villain [Europhys. Lett. 13, 389 (1990)] deposition models, and for a model with random deposition and surface diffusion. In each case, as the largeness parameter is increased, the Langevin equation converges to the surface roughness and lateral height correlations produced by KMC simulations for all times, including the crossover between different scaling regimes. We conclude by examining some of the wider implications of these results, including applications to heteroepitaxial systems and the passage to the continuum limit.

  7. Langevin Equation for DNA Dynamics

    NASA Astrophysics Data System (ADS)

    Grych, David; Copperman, Jeremy; Guenza, Marina

    Under physiological conditions, DNA oligomers can contain well-ordered helical regions and also flexible single-stranded regions. We describe the site-specific motion of DNA with a modified Rouse-Zimm Langevin equation formalism that describes DNA as a coarse-grained polymeric chain with global structure and local flexibility. The approach has successfully described the protein dynamics in solution and has been extended to nucleic acids. Our approach provides diffusive mode analytical solutions for the dynamics of global rotational diffusion and internal motion. The internal DNA dynamics present a rich energy landscape that accounts for an interior where hydrogen bonds and base-stacking determine structure and experience limited solvent exposure. We have implemented several models incorporating different coarse-grained sites with anisotropic rotation, energy barrier crossing, and local friction coefficients that include a unique internal viscosity and our models reproduce dynamics predicted by atomistic simulations. The models reproduce bond autocorrelation along the sequence as compared to that directly calculated from atomistic molecular dynamics simulations. The Langevin equation approach captures the essence of DNA dynamics without a cumbersome atomistic representation.

  8. The complex chemical Langevin equation

    SciTech Connect

    Schnoerr, David; Sanguinetti, Guido; Grima, Ramon

    2014-07-14

    The chemical Langevin equation (CLE) is a popular simulation method to probe the stochastic dynamics of chemical systems. The CLE’s main disadvantage is its break down in finite time due to the problem of evaluating square roots of negative quantities whenever the molecule numbers become sufficiently small. We show that this issue is not a numerical integration problem, rather in many systems it is intrinsic to all representations of the CLE. Various methods of correcting the CLE have been proposed which avoid its break down. We show that these methods introduce undesirable artefacts in the CLE’s predictions. In particular, for unimolecular systems, these correction methods lead to CLE predictions for the mean concentrations and variance of fluctuations which disagree with those of the chemical master equation. We show that, by extending the domain of the CLE to complex space, break down is eliminated, and the CLE’s accuracy for unimolecular systems is restored. Although the molecule numbers are generally complex, we show that the “complex CLE” predicts real-valued quantities for the mean concentrations, the moments of intrinsic noise, power spectra, and first passage times, hence admitting a physical interpretation. It is also shown to provide a more accurate approximation of the chemical master equation of simple biochemical circuits involving bimolecular reactions than the various corrected forms of the real-valued CLE, the linear-noise approximation and a commonly used two moment-closure approximation.

  9. Self-guided Langevin dynamics via generalized Langevin equation.

    PubMed

    Wu, Xiongwu; Brooks, Bernard R; Vanden-Eijnden, Eric

    2016-03-01

    Self-guided Langevin dynamics (SGLD) is a molecular simulation method that enhances conformational search and sampling via acceleration of the low frequency motions of the system. This acceleration is produced via introduction of a guiding force which breaks down the detailed-balance property of the dynamics, implying that some reweighting is necessary to perform equilibrium sampling. Here, we eliminate the need of reweighing and show that the NVT and NPT ensembles are sampled exactly by a new version of self-guided motion involving a generalized Langevin equation (GLE) in which the random force is modified so as to restore detailed-balance. Through the examples of alanine dipeptide and argon liquid, we show that this SGLD-GLE method has enhanced conformational sampling capabilities compared with regular Langevin dynamics (LD) while being of comparable computational complexity. In particular, SGLD-GLE is fully size extensive and can be used in arbitrarily large systems, making it an appealing alternative to LD. © 2015 Wiley Periodicals, Inc. PMID:26183423

  10. Quantum Langevin equations for optomechanical systems

    NASA Astrophysics Data System (ADS)

    Barchielli, Alberto; Vacchini, Bassano

    2015-08-01

    We provide a fully quantum description of a mechanical oscillator in the presence of thermal environmental noise by means of a quantum Langevin formulation based on quantum stochastic calculus. The system dynamics is determined by symmetry requirements and equipartition at equilibrium, while the environment is described by quantum Bose fields in a suitable non-Fock representation which allows for the introduction of temperature. A generic spectral density of the environment can be described by introducing its state through a suitable P-representation. Including interaction of the mechanical oscillator with a cavity mode via radiation pressure we obtain a description of a simple optomechanical system in which, besides the Langevin equations for the system, one has the exact input-output relations for the quantum noises. The whole theory is valid at arbitrarily low temperature. This allows the exact calculation of the stationary value of the mean energy of the mechanical oscillator, as well as both homodyne and heterodyne spectra. The present analysis allows in particular to study possible cooling scenarios and to obtain the exact connection between observed spectra and fluctuation spectra of the position of the mechanical oscillator.

  11. Quantum theory of open systems based on stochastic differential equations of generalized Langevin (non-Wiener) type

    SciTech Connect

    Basharov, A. M.

    2012-09-15

    It is shown that the effective Hamiltonian representation, as it is formulated in author's papers, serves as a basis for distinguishing, in a broadband environment of an open quantum system, independent noise sources that determine, in terms of the stationary quantum Wiener and Poisson processes in the Markov approximation, the effective Hamiltonian and the equation for the evolution operator of the open system and its environment. General stochastic differential equations of generalized Langevin (non-Wiener) type for the evolution operator and the kinetic equation for the density matrix of an open system are obtained, which allow one to analyze the dynamics of a wide class of localized open systems in the Markov approximation. The main distinctive features of the dynamics of open quantum systems described in this way are the stabilization of excited states with respect to collective processes and an additional frequency shift of the spectrum of the open system. As an illustration of the general approach developed, the photon dynamics in a single-mode cavity without losses on the mirrors is considered, which contains identical intracavity atoms coupled to the external vacuum electromagnetic field. For some atomic densities, the photons of the cavity mode are 'locked' inside the cavity, thus exhibiting a new phenomenon of radiation trapping and non-Wiener dynamics.

  12. Langevin and diffusion equation of turbulent fluid flow

    NASA Astrophysics Data System (ADS)

    Brouwers, J. J. H.

    2010-08-01

    A derivation of the Langevin and diffusion equations describing the statistics of fluid particle displacement and passive admixture in turbulent flow is presented. Use is made of perturbation expansions. The small parameter is the inverse of the Kolmogorov constant C0, which arises from Lagrangian similarity theory. The value of C0 in high Reynolds number turbulence is 5-6. To achieve sufficient accuracy, formulations are not limited to terms of leading order in C0-1 including terms next to leading order in C0-1 as well. Results of turbulence theory and statistical mechanics are invoked to arrive at the descriptions of the Langevin and diffusion equations, which are unique up to truncated terms of O(C0-2) in displacement statistics. Errors due to truncation are indicated to amount to a few percent. The coefficients of the presented Langevin and diffusion equations are specified by fixed-point averages of the Eulerian velocity field. The equations apply to general turbulent flow in which fixed-point Eulerian velocity statistics are non-Gaussian to a degree of O(C0-1). The equations provide the means to calculate and analyze turbulent dispersion of passive or almost passive admixture such as fumes, smoke, and aerosols in areas ranging from atmospheric fluid motion to flows in engineering devices.

  13. Langevin Equation Methods for Laser Cooling Calculations

    NASA Astrophysics Data System (ADS)

    Dunjko, Vanja; Hatamian, T. S.; Bergeman, T.

    1996-05-01

    The Langevin equation (LE) offers an alternative means for computing velocity distributions of laser-cooled atoms from given force and diffusion functions (F and D). Computations with the LE are often lengthier than with the Fokker-Planck equation (FPE), but one may consider spatial dependence of F and D, effects of non-zero correlation time, and problems in 2 and 3 dimensions, as shown by Javanainen.(J. Javanainen, Phys. Rev. A 46), 5819 (1992) With a colored noise algorithm(R.F. Fox et al.), Phys. Rev. A 38, 5938 (1988). to simulate a finite correlation time, we find in cases studied so far that the velocity distribution narrows, thereby increasing the discrepancy with quantum results. When spatial dependence in F and D is included in the LE using another algorithm,(Greiner al.), J. Stat. Phys. 51, 95 (1988). we find that the velocity distribution for 2-level atom cooling exhibits a dip at v=0 because atoms in the light shift potential wells are cooled more slowly.(M. Doery et al.), Phys. Rev. A 51, 4881 (1995). This dip is absent in results with the FPE, and is sharper with the LE than with the quantum density matrix approach because there is no averaging over the deBroglie wavelength.

  14. Probability Density Function Method for Langevin Equations with Colored Noise

    SciTech Connect

    Wang, Peng; Tartakovsky, Alexandre M.; Tartakovsky, Daniel M.

    2013-04-05

    We present a novel method to derive closed-form, computable PDF equations for Langevin systems with colored noise. The derived equations govern the dynamics of joint or marginal probability density functions (PDFs) of state variables, and rely on a so-called Large-Eddy-Diffusivity (LED) closure. We demonstrate the accuracy of the proposed PDF method for linear and nonlinear Langevin equations, describing the classical Brownian displacement and dispersion in porous media.

  15. Simplified simulation of Boltzmann-Langevin equation

    SciTech Connect

    Ayik, S.; Randrup, J.

    1994-06-01

    We briefly recall the Boltzmann-Langevin model of nuclear dynamics. We then summarize recent progress in deriving approximate analytical expressions for the associated transport coefficients and describe a numerical method for simulating the stochastic evolution of the phase-space density.

  16. Fluctuations of the expansion: The Langevin-Raychaudhuri equation

    NASA Astrophysics Data System (ADS)

    Borgman, Jacob

    2004-09-01

    We discuss a new semiclassical approach to the investigation of fluctuations of the energy-stress tensor in terms of passive fluctuations of the gravitational field. By using a Langevin version of the Raychaudhuri's equation, one can investigate the effect of stress-tensor fluctuations on the behavior of a bundle of light rays traversing various spacetimes. The gravitational source in each case will be that of a massless scalar field. A useful quantity to accomplish this analysis is the so- called expansion parameter, defined as the divergence of the tangent vector along a congruence of geodesic paths. Calculations of the variance of the expansion reveals the degree to which the image of a distant sources suffers luminosity fluctuations. In principle, this could be used as a check on the viability of certain theories (such as extra compactified dimensions), as well as a prediction of exactly what circumstances might lead to significant effects within the framework of general curved 4D models.

  17. Generalized Langevin equation for tracer diffusion in atomic liquids

    NASA Astrophysics Data System (ADS)

    Mendoza-Méndez, Patricia; López-Flores, Leticia; Vizcarra-Rendón, Alejandro; Sánchez-Díaz, Luis E.; Medina-Noyola, Magdaleno

    2014-01-01

    We derive the time-evolution equation that describes the Brownian motion of labeled individual tracer particles in a simple model atomic liquid (i.e., a system of N particles whose motion is governed by Newton’s second law, and interacting through spherically symmetric pairwise potentials). We base our derivation on the generalized Langevin equation formalism, and find that the resulting time evolution equation is formally identical to the generalized Langevin equation that describes the Brownian motion of individual tracer particles in a colloidal suspension in the absence of hydrodynamic interactions. This formal dynamic equivalence implies the long-time indistinguishability of some dynamic properties of both systems, such as their mean squared displacement, upon a well-defined time scaling. This prediction is tested here by comparing the results of molecular and Brownian dynamics simulations performed on the hard sphere system.

  18. Modeling of Brownian Dynamics with DSMC Using the Langevin Equation

    NASA Astrophysics Data System (ADS)

    Gallis, M. A.; Rader, D. J.; Torczynski, J. R.

    2001-11-01

    A new method for modeling macroscopic particles in the Direct Simulation Monte Carlo (DSMC) method is presented that is based on the Langevin equation. The traditional DSMC representation of molecular transport cannot be used for simulating macroscopic particles, which follow the Brownian-motion paradigm described by the Fokker-Planck equation. In this implementation of Brownian motion in DSMC, macroscopic particles do not collide with each other but are influenced by the background gas (the background gas is not affected by their presence). Collisions between the macroscopic particles and the gas molecules are treated through a grid-based collision field. To accurately represent Brownian motion for long time steps, particle velocities and positions are calculated in a probabilistic fashion. Comparison with theory describing the diffusion of macroscopic particles indicates excellent agreement. The coupling of Brownian dynamics into DSMC creates a method that can be applied to particle transport in applications such as semiconductor-processing equipment and atmospheric aerosols. *Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract DE-AC04-94AL85000.

  19. Boltzmann-Langevin theory of Coulomb drag

    NASA Astrophysics Data System (ADS)

    Chen, W.; Andreev, A. V.; Levchenko, A.

    2015-06-01

    We develop a Boltzmann-Langevin description of the Coulomb drag effect in clean double-layer systems with large interlayer separation d as compared to the average interelectron distance ?F. Coulomb drag arises from density fluctuations with spatial scales of order d . At low temperatures, their characteristic frequencies exceed the intralayer equilibration rate of the electron liquid, and Coulomb drag may be treated in the collisionless approximation. As temperature is raised, the electron mean free path becomes short due to electron-electron scattering. This leads to local equilibration of electron liquid, and consequently drag is determined by hydrodynamic density modes. Our theory applies to both the collisionless and the hydrodynamic regimes, and it enables us to describe the crossover between them. We find that drag resistivity exhibits a nonmonotonic temperature dependence with multiple crossovers at distinct energy scales. At the lowest temperatures, Coulomb drag is dominated by the particle-hole continuum, whereas at higher temperatures of the collision-dominated regime it is governed by the plasmon modes. We observe that fast intralayer equilibration mediated by electron-electron collisions ultimately renders a stronger drag effect.

  20. Stochastic modeling of driver behavior by Langevin equations

    NASA Astrophysics Data System (ADS)

    Langner, Michael; Peinke, Joachim

    2015-06-01

    A procedure based on stochastic Langevin equations is presented and shows how a stochastic model of driver behavior can be estimated directly from given data. The Langevin analysis allows the separation of a given data-set into a stochastic diffusion- and a deterministic drift field. Form the drift field a potential can be derived. In particular the method is here applied on driving data from a simulator. We overcome typical problems like varying sampling rates, low noise levels, low data amounts, inefficient coordinate systems, and non-stationary situations. From the estimation of the drift- and diffusion vector-fields derived from the data, we show different ways how to set up Monte-Carlo simulations for the driver behavior.

  1. The generalized Schrödinger–Langevin equation

    SciTech Connect

    Bargueño, Pedro; Miret-Artés, Salvador

    2014-07-15

    In this work, for a Brownian particle interacting with a heat bath, we derive a generalization of the so-called Schrödinger–Langevin or Kostin equation. This generalization is based on a nonlinear interaction model providing a state-dependent dissipation process exhibiting multiplicative noise. Two straightforward applications to the measurement process are then analyzed, continuous and weak measurements in terms of the quantum Bohmian trajectory formalism. Finally, it is also shown that the generalized uncertainty principle, which appears in some approaches to quantum gravity, can be expressed in terms of this generalized equation. -- Highlights: •We generalize the Kostin equation for arbitrary system–bath coupling. •This generalization is developed both in the Schrödinger and Bohmian formalisms. •We write the generalized Kostin equation for two measurement problems. •We reformulate the generalized uncertainty principle in terms of this equation.

  2. Solving the generalized Langevin equation with the algebraically correlated noise

    NASA Astrophysics Data System (ADS)

    Srokowski, T.; Płoszajczak, M.

    1998-04-01

    We solve the Langevin equation with the memory kernel. The stochastic force possesses algebraic correlations, proportional to 1/t. The velocity autocorrelation function and related quantities characterizing transport properties are calculated with the assumption that the system is in thermal equilibrium. Stochastic trajectories are simulated numerically, using the kangaroo process as a noise generator. Results of this simulation resemble Lévy walks with divergent moments of the velocity distribution. We consider motion of a Brownian particle, both without any external potential and in the harmonic oscillator field, in particular the escape from a potential well. The results are compared with memory-free calculations for the Brownian particle.

  3. Generalized Phase Space Version of Langevin Equations and Associated Fokker-Planck Equations

    NASA Astrophysics Data System (ADS)

    Kerr, W. C.; Graham, A. J.

    2000-03-01

    Generic Langevin equations are usually given as first-order stochastic ordinary differential equations for the phase space variables of a system, with noise and damping terms in the equation of motion of every variable. In contrast, Langevin equations for mechanical systems with canonical position and momentum variables usually include the noise and damping forces only in the equations for the momenta. We derive Langevin equations and associated Fokker-Planck equations for mechanical systems that include noise and damping terms in the equations for all the canonical variables. The derivation is done by comparing a distinctive derivation of a Fokker-Planck equation, given by Langer(J. S. Langer, Ann. Phys. (N.Y.) 54, 258 (1969)), to the usual derivation relating Langevin equations to their associated Fokker-Planck equations. The resulting equations have simple reductions to overdamped and underdamped limits. They should be useful for efficient simulation of systems in contact with a heat bath. We conclude by presenting the modification of Kramers' result(H. A. Kramers, Physica 7, 284 (1940)) for the escape rate from a metastable well, using the new form of the Fokker-Planck equation obtained here.

  4. On the environmental modes for the generalized Langevin equation.

    PubMed

    Kawai, Shinnosuke

    2015-09-01

    The generalized Langevin equation (GLE) is used widely in molecular science and time series analysis as it offers a convenient low-dimensional description for large systems. There the dynamical effect of the environment interacting with the low-dimensional system is expressed as friction and random force. The present paper aims to investigate explicit dynamical variables to describe the dynamical modes in the environment that are derived from the GLE and defined solely in terms of the time series of the observed variable. The formulation results in equations of motion without a memory term and hence offers a more intuitive description than the GLE. The framework provided by the present study is expected to elucidate a multi-dimensional dynamics hidden behind the time series of the observed quantity. PMID:26342353

  5. On the environmental modes for the generalized Langevin equation

    NASA Astrophysics Data System (ADS)

    Kawai, Shinnosuke

    2015-09-01

    The generalized Langevin equation (GLE) is used widely in molecular science and time series analysis as it offers a convenient low-dimensional description for large systems. There the dynamical effect of the environment interacting with the low-dimensional system is expressed as friction and random force. The present paper aims to investigate explicit dynamical variables to describe the dynamical modes in the environment that are derived from the GLE and defined solely in terms of the time series of the observed variable. The formulation results in equations of motion without a memory term and hence offers a more intuitive description than the GLE. The framework provided by the present study is expected to elucidate a multi-dimensional dynamics hidden behind the time series of the observed quantity.

  6. Langevin Theory of Anomalous Brownian Motion Made Simple

    ERIC Educational Resources Information Center

    Tothova, Jana; Vasziova, Gabriela; Glod, Lukas; Lisy, Vladimir

    2011-01-01

    During the century from the publication of the work by Einstein (1905 "Ann. Phys." 17 549) Brownian motion has become an important paradigm in many fields of modern science. An essential impulse for the development of Brownian motion theory was given by the work of Langevin (1908 "C. R. Acad. Sci.", Paris 146 530), in which he proposed an…

  7. Langevin Theory of Anomalous Brownian Motion Made Simple

    ERIC Educational Resources Information Center

    Tothova, Jana; Vasziova, Gabriela; Glod, Lukas; Lisy, Vladimir

    2011-01-01

    During the century from the publication of the work by Einstein (1905 "Ann. Phys." 17 549) Brownian motion has become an important paradigm in many fields of modern science. An essential impulse for the development of Brownian motion theory was given by the work of Langevin (1908 "C. R. Acad. Sci.", Paris 146 530), in which he proposed an

  8. Description of quantum noise by a Langevin equation

    NASA Technical Reports Server (NTRS)

    Metiu, H.; Schon, G.

    1984-01-01

    General features of the quantum noise problem expressed as the equations of motion for a particle coupled to a set of oscillators are investigated analytically. Account is taken of the properties of the companion oscillators by formulating quantum statistical correlation Langevin equations (QSLE). The frequency of the oscillators is then retained as a natural cut-off for the quantum noise. The QSLE is further extended to encompass the particle trajectory and is bounded by initial and final states of the oscillator. The states are expressed as the probability of existence at the moment of particle collision that takes the oscillator into a final state. Two noise sources then exist: a statistical uncertainty of the initial state and the quantum dynamical uncertainty associated with a transition from the initial to final state. Feynman's path-integral formulation is used to characterize the functional of the particle trajectory, which slows the particle. It is shown that the energy loss may be attributed to friction, which satisfies energy conservation laws.

  9. A new approach to solve the Boltzmann Langevin equation for fermionic systems

    NASA Astrophysics Data System (ADS)

    Rizzo, J.; Chomaz, Ph.; Colonna, M.

    2008-06-01

    We present a new method to introduce phase-space fluctuations in transport theories, corresponding to a full implementation of the Boltzmann-Langevin equation for fermionic systems. It is based on the procedure originally developed by Bauer et al. for transport codes employing the test particle method. In the new procedure, the Pauli principle is carefully checked, leading to a good reproduction of the correct fluctuations in the "continuum limit" ( h→0). Accurate tests are carried out in one and two dimensional idealized systems, and finally results for a full 3D application are shown. We stress the reliability of this method, which can be easily plugged into existing transport codes using test particles, and its general applicability to systems characterized by instabilities, like for instance multifragmentation processes.

  10. Diffusion and memory effects for stochastic processes and fractional Langevin equations

    NASA Astrophysics Data System (ADS)

    Bazzani, Armando; Bassi, Gabriele; Turchetti, Giorgio

    2003-06-01

    We consider the diffusion processes defined by stochastic differential equations when the noise is correlated. A functional method based on the Dyson expansion for the evolution operator, associated to the stochastic continuity equation, is proposed to obtain the Fokker-Planck equation, after averaging over the stochastic process. In the white noise limit the standard result, corresponding to the Stratonovich interpretation of the non-linear Langevin equation, is recovered. When the noise is correlated the averaged operator series cannot be summed, unless a family of time-dependent operators commutes. In the case of a linear equation, the constraints are easily worked out. The process defined by a linear Langevin equation with additive noise is Gaussian and the probability density function of its fluctuating component satisfies a Fokker-Planck equation with a time-dependent diffusion coefficient. The same result holds for a linear Langevin equation with a fractional time derivative (defined according to Caputo, Elasticit e Dissipazione, Zanichelli, Bologna, 1969). In the generic linear or non-linear case approximate equations for small noise amplitude are obtained. For small correlation time the evolution equations further simplify in agreement with some previous alternative derivations. The results are illustrated by the linear oscillator with coloured noise and the fractional Wiener process, where the numerical simulation for the probability density and its moments is compared with the analytical solution.

  11. Gaussian approximations for stochastic systems with delay: Chemical Langevin equation and application to a Brusselator system

    SciTech Connect

    Brett, Tobias Galla, Tobias

    2014-03-28

    We present a heuristic derivation of Gaussian approximations for stochastic chemical reaction systems with distributed delay. In particular, we derive the corresponding chemical Langevin equation. Due to the non-Markovian character of the underlying dynamics, these equations are integro-differential equations, and the noise in the Gaussian approximation is coloured. Following on from the chemical Langevin equation, a further reduction leads to the linear-noise approximation. We apply the formalism to a delay variant of the celebrated Brusselator model, and show how it can be used to characterise noise-driven quasi-cycles, as well as noise-triggered spiking. We find surprisingly intricate dependence of the typical frequency of quasi-cycles on the delay period.

  12. Dynamics of neutron-induced fission of 235U using four-dimensional Langevin equations

    NASA Astrophysics Data System (ADS)

    Pahlavani, M. R.; Mirfathi, S. M.

    2015-08-01

    Background: Langevin equations have been suggested as a key approach to the dynamical analysis of energy dissipation in excited nuclei, formed during heavy-ion fusion-fission reactions. Recently, a few researchers theoretically reported investigations of fission for light nuclei in a low excitation energy using the Langevin approach, without considering the contribution of pre- and post-scission particles and γ -ray emission. Purpose: We study the dynamical evolution of mass distribution of fission fragments, and neutron and γ -ray multiplicity for 236U as compound nuclei that are constructed after fusion of a neutron and 235U. Method: Energy dissipation of the compound nucleus through fission is calculated using the Langevin dynamical approach combined with a Monte Carlo method. Also the shape of the fissioning nucleus is restricted to "funny hills" parametrization. Results: Fission fragment mass distribution, neutron and γ -ray multiplicity, and the average kinetic energy of emitted neutrons and γ rays at a low excitation energy are calculated using a dynamical model, based on the four-dimensional Langevin equations. Conclusions: The theoretical results show reasonable agreement with experimental data and the proposed dynamical model can well explain the energy dissipation in low energy induced fission.

  13. General Laser Intensity Langevin Equation in a Single-Mode Laser Model

    NASA Astrophysics Data System (ADS)

    Ke, Sheng-Zhi; Cao, Li; Wu, Da-Jin; Yao, Kai-Lun

    2001-03-01

    A two-dimensional single-mode laser model is investigated, with cross-correlations between the real and imaginary parts of the quantum noise as well as the pump noise. The general closed form of the laser intensity Langevin equation (GILE) is obtained under a stable locked phase resulting from the cross-correlation ?q between the real and imaginary parts of the quantum noise. Because of the presence of a new term containing ?q, we can unify the two opposite intensity Langevin equations which correspond to the two special cases for |?q|?0 and |?q|?1 in the GILE. It is expected that the transient and stationary properties of the laser model can be changed qualitatively when ?q varies.

  14. Solving the Langevin equation with stochastic algebraically correlated noise

    NASA Astrophysics Data System (ADS)

    Płoszajczak, M.; Srokowski, T.

    1997-05-01

    The long time tail in the velocity and force autocorrelation function has been found recently in molecular dynamics simulations of peripheral collisions of ions. Simulation of those slowly decaying correlations in the stochastic transport theory requires the development of new methods of generating stochastic force of arbitrarily long correlation times. In this paper we propose a Markovian process, the multidimensional kangaroo process, which permits the description of various algebraically correlated stochastic processes.

  15. Entropy production in non-equilibrium systems described by the generalized Langevin equation

    NASA Astrophysics Data System (ADS)

    Sevilla, Francisco J.; Piña-Perez, Omar

    2014-03-01

    The generalized Langevin equation for a charged particle under the influence of time-dependent external fields, is employed to study the effects of non-Markovian dissipative terms in the entropy production of non-equilibrium states exhibiting non-zero mass flux. We present results for the case in which the fluctuation-dissipation relation holds. FJS and OPP acknowledge financial support from PAPIIT-IN113114 and PAEP-UNAM respectively.

  16. Anomalous diffusion: Exact solution of the generalized Langevin equation for harmonically bounded particle

    NASA Astrophysics Data System (ADS)

    Viñales, A. D.; Despósito, M. A.

    2006-01-01

    We study the effect of a disordered or fractal environment in the irreversible dynamics of a harmonic oscillator. Starting from a generalized Langevin equation and using Laplace analysis, we derive exact expressions for the mean values, variances, and velocity autocorrelation function of the particle in terms of generalized Mittag-Leffler functions. The long-time behaviors of these quantities are obtained and the presence of a whip-back effect is analyzed.

  17. A Langevin equation approach to electron transfer reactions in the diabatic basis

    SciTech Connect

    Song Xiaogeng; Van Voorhis, Troy; Wang Haobin

    2008-10-14

    A linear Langevin equation that governs the population dynamics of electron transfer reactions is derived. The noise in the Langevin equation is eliminated by treating the diabatic population fluctuations as the relevant variables, leaving only the memory kernel responsible for the population relaxation. Within the memory kernel, the diabatic coupling is treated perturbatively and a second order expansion is found to give a simple closed form expression for the kernel. The accuracy of the second order truncation is maximized by performing a fixed rotation of the diabatic electronic states that minimizes the first order free energy of the system and thus minimizes the effect of the perturbation on the thermodynamics. The resulting two-hop Langevin equation (THLE) is then validated by applying it to a simple spin-boson model, where exact results exist. Excellent agreement is found in a wide parameter range, even where the perturbation is moderately strong. Results obtained in the rotated electronic basis are found to be consistently more accurate than those from the unrotated basis. These benchmark calculations also allow us to demonstrate the advantage of treating the population fluctuations instead of the populations as the relevant variables, as only the former lead to reliable results at long time. Thus, the THLE appears to provide a viable alternative to established methods - such as Ehrenfest dynamics or surface hopping--for the treatment of nonadiabatic effects in electron transfer simulations.

  18. A path-integral Langevin equation treatment of low-temperature doped helium clusters

    NASA Astrophysics Data System (ADS)

    Ing, Christopher; Hinsen, Konrad; Yang, Jing; Zeng, Toby; Li, Hui; Roy, Pierre-Nicholas

    2012-06-01

    We present an implementation of path integral molecular dynamics for sampling low temperature properties of doped helium clusters using Langevin dynamics. The robustness of the path integral Langevin equation and white-noise Langevin equation [M. Ceriotti, M. Parrinello, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 133, 124104 (2010)], 10.1063/1.3489925 sampling methods are considered for those weakly bound systems with comparison to path integral Monte Carlo (PIMC) in terms of efficiency and accuracy. Using these techniques, convergence studies are performed to confirm the systematic error reduction introduced by increasing the number of discretization steps of the path integral. We comment on the structural and energetic evolution of HeN-CO2 clusters from N = 1 to 20. To quantify the importance of both rotations and exchange in our simulations, we present a chemical potential and calculated band origin shifts as a function of cluster size utilizing PIMC sampling that includes these effects. This work also serves to showcase the implementation of path integral simulation techniques within the molecular modelling toolkit [K. Hinsen, J. Comp. Chem. 21, 79 (2000)], 10.1002/(SICI)1096-987X(20000130)21:2<79::AID-JCC1>3.0.CO;2-B, an open-source molecular simulation package.

  19. Stochastic resonance in the fractional Langevin equation driven by multiplicative noise and periodically modulated noise

    NASA Astrophysics Data System (ADS)

    Yu, Tao; Zhang, Lu; Luo, Mao-Kang

    2013-10-01

    First we study the time and frequency characteristics of fractional calculus, which reflect the memory and gain properties of fractional-order systems. Then, the fractional Langevin equation driven by multiplicative colored noise and periodically modulated noise is investigated in the over-damped case. Using the moment equation method, the exact analytical expression of the output amplitude is derived. Numerical results indicate that the output amplitude presents stochastic resonance driven by periodically modulated noise. For low frequency signal, the higher the system order is, the bigger the resonance intensity will be; while the result of high frequency signal is quite the contrary. This is consistent with the frequency characteristics of fractional calculus.

  20. Stochastic processes with finite correlation time: Modeling and application to the generalized Langevin equation

    NASA Astrophysics Data System (ADS)

    Srokowski, T.

    2001-09-01

    The kangaroo process (KP) is characterized by various forms of covariance and can serve as a useful model of random noises. We discuss properties of that process for the exponential, stretched exponential, and algebraic (power-law) covariances. Then we apply the KP as a model of noise in the generalized Langevin equation and simulate solutions by a Monte Carlo method. Some results appear to be incompatible with requirements of the fluctuation-dissipation theorem because probability distributions change when the process is inserted into the equation. We demonstrate how one can construct a model of noise free of that difficulty. This form of the KP is especially suitable for physical applications.

  1. Laws of large numbers and langevin approximations for stochastic neural field equations.

    PubMed

    Riedler, Martin G; Buckwar, Evelyn

    2013-01-01

    In this study, we consider limit theorems for microscopic stochastic models of neural fields. We show that the Wilson-Cowan equation can be obtained as the limit in uniform convergence on compacts in probability for a sequence of microscopic models when the number of neuron populations distributed in space and the number of neurons per population tend to infinity. This result also allows to obtain limits for qualitatively different stochastic convergence concepts, e.g., convergence in the mean. Further, we present a central limit theorem for the martingale part of the microscopic models which, suitably re-scaled, converges to a centred Gaussian process with independent increments. These two results provide the basis for presenting the neural field Langevin equation, a stochastic differential equation taking values in a Hilbert space, which is the infinite-dimensional analogue of the chemical Langevin equation in the present setting. On a technical level, we apply recently developed law of large numbers and central limit theorems for piecewise deterministic processes taking values in Hilbert spaces to a master equation formulation of stochastic neuronal network models. These theorems are valid for processes taking values in Hilbert spaces, and by this are able to incorporate spatial structures of the underlying model.Mathematics Subject Classification (2000): 60F05, 60J25, 60J75, 92C20. PMID:23343328

  2. Laws of Large Numbers and Langevin Approximations for Stochastic Neural Field Equations

    PubMed Central

    2013-01-01

    In this study, we consider limit theorems for microscopic stochastic models of neural fields. We show that the Wilson–Cowan equation can be obtained as the limit in uniform convergence on compacts in probability for a sequence of microscopic models when the number of neuron populations distributed in space and the number of neurons per population tend to infinity. This result also allows to obtain limits for qualitatively different stochastic convergence concepts, e.g., convergence in the mean. Further, we present a central limit theorem for the martingale part of the microscopic models which, suitably re-scaled, converges to a centred Gaussian process with independent increments. These two results provide the basis for presenting the neural field Langevin equation, a stochastic differential equation taking values in a Hilbert space, which is the infinite-dimensional analogue of the chemical Langevin equation in the present setting. On a technical level, we apply recently developed law of large numbers and central limit theorems for piecewise deterministic processes taking values in Hilbert spaces to a master equation formulation of stochastic neuronal network models. These theorems are valid for processes taking values in Hilbert spaces, and by this are able to incorporate spatial structures of the underlying model. Mathematics Subject Classification (2000): 60F05, 60J25, 60J75, 92C20. PMID:23343328

  3. Numerical integration of the extended variable generalized Langevin equation with a positive Prony representable memory kernel.

    PubMed

    Baczewski, Andrew D; Bond, Stephen D

    2013-07-28

    Generalized Langevin dynamics (GLD) arise in the modeling of a number of systems, ranging from structured fluids that exhibit a viscoelastic mechanical response, to biological systems, and other media that exhibit anomalous diffusive phenomena. Molecular dynamics (MD) simulations that include GLD in conjunction with external and/or pairwise forces require the development of numerical integrators that are efficient, stable, and have known convergence properties. In this article, we derive a family of extended variable integrators for the Generalized Langevin equation with a positive Prony series memory kernel. Using stability and error analysis, we identify a superlative choice of parameters and implement the corresponding numerical algorithm in the LAMMPS MD software package. Salient features of the algorithm include exact conservation of the first and second moments of the equilibrium velocity distribution in some important cases, stable behavior in the limit of conventional Langevin dynamics, and the use of a convolution-free formalism that obviates the need for explicit storage of the time history of particle velocities. Capability is demonstrated with respect to accuracy in numerous canonical examples, stability in certain limits, and an exemplary application in which the effect of a harmonic confining potential is mapped onto a memory kernel. PMID:23901960

  4. Stochastic Oscillations of General Relativistic Disks Described by a Fractional Langevin Equation with Fractional Gaussian Noise

    NASA Astrophysics Data System (ADS)

    Zhi-Yun, Wang; Pei-Jie, Chen

    2016-06-01

    A generalized Langevin equation driven by fractional Brownian motion is used to describe the vertical oscillations of general relativistic disks. By means of numerical calculation method, the displacements, velocities and luminosities of oscillating disks are explicitly obtained for different Hurst exponent H. The results show that as H increases, the energies and luminosities of oscillating disk are enhanced, and the spectral slope at high frequencies of the power spectrum density of disk luminosity is also increased. This could explain the observational features related to the Intra Day Variability of the BL Lac objects.

  5. Anomalous diffusion in nonhomogeneous media: Power spectral density of signals generated by time-subordinated nonlinear Langevin equations

    NASA Astrophysics Data System (ADS)

    Kazakevičius, R.; Ruseckas, J.

    2015-11-01

    Subdiffusive behavior of one-dimensional stochastic systems can be described by time-subordinated Langevin equations. The corresponding probability density satisfies the time-fractional Fokker-Planck equations. In the homogeneous systems the power spectral density of the signals generated by such Langevin equations has power-law dependency on the frequency with the exponent smaller than 1. In this paper we consider nonhomogeneous systems and show that in such systems the power spectral density can have power-law behavior with the exponent equal to or larger than 1 in a wide range of intermediate frequencies.

  6. Generalized Langevin equation with colored noise description of the stochastic oscillations of accretion disks

    NASA Astrophysics Data System (ADS)

    Harko, Tiberiu; Leung, Chun Sing; Mocanu, Gabriela

    2014-05-01

    We consider a description of the stochastic oscillations of the general relativistic accretion disks around compact astrophysical objects interacting with their external medium based on a generalized Langevin equation with colored noise and on the fluctuation-dissipation theorems. The former accounts for the general memory and retarded effects of the frictional force. The presence of the memory effects influences the response of the disk to external random interactions, and it modifies the dynamical behavior of the disk, as well as the energy dissipation processes. The generalized Langevin equation of the motion of the disk in the vertical direction is studied numerically, and the vertical displacements, velocities, and luminosities of the stochastically perturbed disks are explicitly obtained for both the Schwarzschild and the Kerr cases. The power spectral distribution of the disk luminosity is also obtained. As a possible astrophysical application of the formalism we investigate the possibility that the intra-day variability of the active galactic nuclei may be due to the stochastic disk instabilities. The perturbations due to colored/nontrivially correlated noise induce a complicated disk dynamics, which could explain some astrophysical observational features related to disk variability.

  7. A Bohmian approach to the non-Markovian non-linear Schrödinger–Langevin equation

    SciTech Connect

    Vargas, Andrés F.; Morales-Durán, Nicolás; Bargueño, Pedro

    2015-05-15

    In this work, a non-Markovian non-linear Schrödinger–Langevin equation is derived from the system-plus-bath approach. After analyzing in detail previous Markovian cases, Bohmian mechanics is shown to be a powerful tool for obtaining the desired generalized equation.

  8. Nonequilibrium processes from generalized Langevin equations: Realistic nanoscale systems connected to two thermal baths

    NASA Astrophysics Data System (ADS)

    Ness, H.; Genina, A.; Stella, L.; Lorenz, C. D.; Kantorovich, L.

    2016-05-01

    We extend the generalized Langevin equation (GLE) method [L. Stella, C. D. Lorenz, and L. Kantorovich, Phys. Rev. B 89, 134303 (2014), 10.1103/PhysRevB.89.134303] to model a central classical region connected to two realistic thermal baths at two different temperatures. In such nonequilibrium conditions a heat flow is established, via the central system, in between the two baths. The GLE-2B (GLE two baths) scheme permits us to have a realistic description of both the dissipative central system and its surrounding baths. Following the original GLE approach, the extended Langevin dynamics scheme is modified to take into account two sets of auxiliary degrees of freedom corresponding to the mapping of the vibrational properties of each bath. These auxiliary variables are then used to solve the non-Markovian dissipative dynamics of the central region. The resulting algorithm is used to study a model of a short Al nanowire connected to two baths. The results of the simulations using the GLE-2B approach are compared to the results of other simulations that were carried out using standard thermostatting approaches (based on Markovian Langevin and Nosé-Hoover thermostats). We concentrate on the steady-state regime and study the establishment of a local temperature profile within the system. The conditions for obtaining a flat profile or a temperature gradient are examined in detail, in agreement with earlier studies. The results show that the GLE-2B approach is able to treat, within a single scheme, two widely different thermal transport regimes, i.e., ballistic systems, with no temperature gradient, and diffusive systems with a temperature gradient.

  9. How accurate are the nonlinear chemical Fokker-Planck and chemical Langevin equations?

    PubMed

    Grima, Ramon; Thomas, Philipp; Straube, Arthur V

    2011-08-28

    The chemical Fokker-Planck equation and the corresponding chemical Langevin equation are commonly used approximations of the chemical master equation. These equations are derived from an uncontrolled, second-order truncation of the Kramers-Moyal expansion of the chemical master equation and hence their accuracy remains to be clarified. We use the system-size expansion to show that chemical Fokker-Planck estimates of the mean concentrations and of the variance of the concentration fluctuations about the mean are accurate to order Ω(-3∕2) for reaction systems which do not obey detailed balance and at least accurate to order Ω(-2) for systems obeying detailed balance, where Ω is the characteristic size of the system. Hence, the chemical Fokker-Planck equation turns out to be more accurate than the linear-noise approximation of the chemical master equation (the linear Fokker-Planck equation) which leads to mean concentration estimates accurate to order Ω(-1∕2) and variance estimates accurate to order Ω(-3∕2). This higher accuracy is particularly conspicuous for chemical systems realized in small volumes such as biochemical reactions inside cells. A formula is also obtained for the approximate size of the relative errors in the concentration and variance predictions of the chemical Fokker-Planck equation, where the relative error is defined as the difference between the predictions of the chemical Fokker-Planck equation and the master equation divided by the prediction of the master equation. For dimerization and enzyme-catalyzed reactions, the errors are typically less than few percent even when the steady-state is characterized by merely few tens of molecules. PMID:21895155

  10. How accurate are the nonlinear chemical Fokker-Planck and chemical Langevin equations?

    NASA Astrophysics Data System (ADS)

    Grima, Ramon; Thomas, Philipp; Straube, Arthur V.

    2011-08-01

    The chemical Fokker-Planck equation and the corresponding chemical Langevin equation are commonly used approximations of the chemical master equation. These equations are derived from an uncontrolled, second-order truncation of the Kramers-Moyal expansion of the chemical master equation and hence their accuracy remains to be clarified. We use the system-size expansion to show that chemical Fokker-Planck estimates of the mean concentrations and of the variance of the concentration fluctuations about the mean are accurate to order Ω-3/2 for reaction systems which do not obey detailed balance and at least accurate to order Ω-2 for systems obeying detailed balance, where Ω is the characteristic size of the system. Hence, the chemical Fokker-Planck equation turns out to be more accurate than the linear-noise approximation of the chemical master equation (the linear Fokker-Planck equation) which leads to mean concentration estimates accurate to order Ω-1/2 and variance estimates accurate to order Ω-3/2. This higher accuracy is particularly conspicuous for chemical systems realized in small volumes such as biochemical reactions inside cells. A formula is also obtained for the approximate size of the relative errors in the concentration and variance predictions of the chemical Fokker-Planck equation, where the relative error is defined as the difference between the predictions of the chemical Fokker-Planck equation and the master equation divided by the prediction of the master equation. For dimerization and enzyme-catalyzed reactions, the errors are typically less than few percent even when the steady-state is characterized by merely few tens of molecules.

  11. Non-Gaussian statistics, classical field theory, and realizable Langevin models

    SciTech Connect

    Krommes, J.A.

    1995-11-01

    The direct-interaction approximation (DIA) to the fourth-order statistic Z {approximately}{l_angle}{lambda}{psi}{sup 2}){sup 2}{r_angle}, where {lambda} is a specified operator and {psi} is a random field, is discussed from several points of view distinct from that of Chen et al. [Phys. Fluids A 1, 1844 (1989)]. It is shown that the formula for Z{sub DIA} already appeared in the seminal work of Martin, Siggia, and Rose (Phys. Rev. A 8, 423 (1973)] on the functional approach to classical statistical dynamics. It does not follow from the original generalized Langevin equation (GLE) of Leith [J. Atmos. Sd. 28, 145 (1971)] and Kraichnan [J. Fluid Mech. 41, 189 (1970)] (frequently described as an amplitude representation for the DIA), in which the random forcing is realized by a particular superposition of products of random variables. The relationship of that GLE to renormalized field theories with non-Gaussian corrections (``spurious vertices``) is described. It is shown how to derive an improved representation, that realizes cumulants through O({psi}{sup 4}), by adding to the GLE a particular non-Gaussian correction. A Markovian approximation Z{sub DIA}{sup M} to Z{sub DIA} is derived. Both Z{sub DIA} and Z{sub DIA}{sup M} incorrectly predict a Gaussian kurtosis for the steady state of a solvable three-mode example.

  12. Bistable systems with stochastic noise: virtues and limits of effective one-dimensional Langevin equations

    NASA Astrophysics Data System (ADS)

    Lucarini, V.; Faranda, D.; Willeit, M.

    2012-01-01

    The understanding of the statistical properties and of the dynamics of multistable systems is gaining more and more importance in a vast variety of scientific fields. This is especially relevant for the investigation of the tipping points of complex systems. Sometimes, in order to understand the time series of given observables exhibiting bimodal distributions, simple one-dimensional Langevin models are fitted to reproduce the observed statistical properties, and used to investing-ate the projected dynamics of the observable. This is of great relevance for studying potential catastrophic changes in the properties of the underlying system or resonant behaviours like those related to stochastic resonance-like mechanisms. In this paper, we propose a framework for encasing this kind of studies, using simple box models of the oceanic circulation and choosing as observable the strength of the thermohaline circulation. We study the statistical properties of the transitions between the two modes of operation of the thermohaline circulation under symmetric boundary forcings and test their agreement with simplified one-dimensional phenomenological theories. We extend our analysis to include stochastic resonance-like amplification processes. We conclude that fitted one-dimensional Langevin models, when closely scrutinised, may result to be more ad-hoc than they seem, lacking robustness and/or well-posedness. They should be treated with care, more as an empiric descriptive tool than as methodology with predictive power.

  13. Biomolecular folding rates as understood from single-reaction-coordinate Langevin dynamics and Kramers' theory

    NASA Astrophysics Data System (ADS)

    Kabir, Md Adnan

    Langevin dynamics was used to model the folding and unfolding of simple, hairpin-like biomolecules whose ends are attached to laser-trapped beads, as occurs in optical tweezers experiments. The Langevin process was evolved numerically, using parameters motivated by real experimental systems. Folding trajectories were generated and analyzed to extract the folding rate as a function of the force applied to the beads. The observed rate was compared to the analytical predictions of Kramers' theory. Strong discrepancies were noted. The failure of the Kramers' theory was attributed to the slow dynamical response of the beads, which it does not account for. The results of this work highlight the necessity to include in the modeling the experimental systems that mediate force along the length of the biomolecule.

  14. Composite generalized Langevin equation for Brownian motion in different hydrodynamic and adhesion regimes.

    PubMed

    Yu, Hsiu-Yu; Eckmann, David M; Ayyaswamy, Portonovo S; Radhakrishnan, Ravi

    2015-05-01

    We present a composite generalized Langevin equation as a unified framework for bridging the hydrodynamic, Brownian, and adhesive spring forces associated with a nanoparticle at different positions from a wall, namely, a bulklike regime, a near-wall regime, and a lubrication regime. The particle velocity autocorrelation function dictates the dynamical interplay between the aforementioned forces, and our proposed methodology successfully captures the well-known hydrodynamic long-time tail with context-dependent scaling exponents and oscillatory behavior due to the binding interaction. Employing the reactive flux formalism, we analyze the effect of hydrodynamic variables on the particle trajectory and characterize the transient kinetics of a particle crossing a predefined milestone. The results suggest that both wall-hydrodynamic interactions and adhesion strength impact the particle kinetics. PMID:26066173

  15. Internal noise-driven generalized Langevin equation from a nonlocal continuum model

    NASA Astrophysics Data System (ADS)

    Sarkar, Saikat; Chowdhury, Shubhankar Roy; Roy, Debasish; Vasu, Ram Mohan

    2015-08-01

    Starting with a micropolar formulation, known to account for nonlocal microstructural effects at the continuum level, a generalized Langevin equation (GLE) for a particle, describing the predominant motion of a localized region through a single displacement degree of freedom, is derived. The GLE features a memory-dependent multiplicative or internal noise, which appears upon recognizing that the microrotation variables possess randomness owing to an uncertainty principle. Unlike its classical version, the present GLE qualitatively reproduces the experimentally measured fluctuations in the steady-state mean square displacement of scattering centers in a polyvinyl alcohol slab. The origin of the fluctuations is traced to nonlocal spatial interactions within the continuum, a phenomenon that is ubiquitous across a broad class of response regimes in solids and fluids. This renders the proposed GLE a potentially useful model in such cases.

  16. Crossover behavior of stock returns and mean square displacements of particles governed by the Langevin equation

    NASA Astrophysics Data System (ADS)

    Ma, Wen-Jong; Wang, Shih-Chieh; Chen, Chi-Ning; Hu, Chin-Kun

    2013-06-01

    It is found that the mean square log-returns calculated from the high-frequency one-day moving average of US and Taiwan stocks with the time internal τ show ballistic behavior \\theta \\tau^{\\alpha_1} with the exponent \\alpha_1 \\approx 2 for small τ and show diffusion-like behavior D \\tau^{\\alpha_2} with the exponent \\alpha_2 \\approx 1 for large τ. Such a crossover behavior can be well described by the mean square displacements of particles governed by the Langevin equation of motion. Thus, θ and D can be considered, respectively, as the temperature-like and diffusivity-like kinetic parameters of the market, and they can be used to characterize the behavior of the market.

  17. Adjoint design sensitivity analysis of reduced atomic systems using generalized Langevin equation for lattice structures

    SciTech Connect

    Kim, Min-Geun; Jang, Hong-Lae; Cho, Seonho

    2013-05-01

    An efficient adjoint design sensitivity analysis method is developed for reduced atomic systems. A reduced atomic system and the adjoint system are constructed in a locally confined region, utilizing generalized Langevin equation (GLE) for periodic lattice structures. Due to the translational symmetry of lattice structures, the size of time history kernel function that accounts for the boundary effects of the reduced atomic systems could be reduced to a single atom’s degrees of freedom. For the problems of highly nonlinear design variables, the finite difference method is impractical for its inefficiency and inaccuracy. However, the adjoint method is very efficient regardless of the number of design variables since one additional time integration is required for the adjoint GLE. Through numerical examples, the derived adjoint sensitivity turns out to be accurate and efficient through the comparison with finite difference sensitivity.

  18. Current-induced atomic dynamics, instabilities, and Raman signals: Quasiclassical Langevin equation approach

    NASA Astrophysics Data System (ADS)

    Lü, Jing-Tao; Brandbyge, Mads; Hedegård, Per; Todorov, Tchavdar N.; Dundas, Daniel

    2012-06-01

    We derive and employ a semiclassical Langevin equation obtained from path integrals to describe the ionic dynamics of a molecular junction in the presence of electrical current. The electronic environment serves as an effective nonequilibrium bath. The bath results in random forces describing Joule heating, current-induced forces including the nonconservative wind force, dissipative frictional forces, and an effective Lorentz-type force due to the Berry phase of the nonequilibrium electrons. Using a generic two-level molecular model, we highlight the importance of both current-induced forces and Joule heating for the stability of the system. We compare the impact of the different forces, and the wide-band approximation for the electronic structure on our result. We examine the current-induced instabilities (excitation of runaway “waterwheel” modes) and investigate the signature of these in the Raman signals.

  19. Internal noise-driven generalized Langevin equation from a nonlocal continuum model.

    PubMed

    Sarkar, Saikat; Chowdhury, Shubhankar Roy; Roy, Debasish; Vasu, Ram Mohan

    2015-08-01

    Starting with a micropolar formulation, known to account for nonlocal microstructural effects at the continuum level, a generalized Langevin equation (GLE) for a particle, describing the predominant motion of a localized region through a single displacement degree of freedom, is derived. The GLE features a memory-dependent multiplicative or internal noise, which appears upon recognizing that the microrotation variables possess randomness owing to an uncertainty principle. Unlike its classical version, the present GLE qualitatively reproduces the experimentally measured fluctuations in the steady-state mean square displacement of scattering centers in a polyvinyl alcohol slab. The origin of the fluctuations is traced to nonlocal spatial interactions within the continuum, a phenomenon that is ubiquitous across a broad class of response regimes in solids and fluids. This renders the proposed GLE a potentially useful model in such cases. PMID:26382386

  20. Langevin Poisson-Boltzmann equation: point-like ions and water dipoles near a charged surface.

    PubMed

    Gongadze, Ekaterina; van Rienen, Ursula; Kralj-Iglič, Veronika; Iglič, Aleš

    2011-06-01

    Water ordering near a charged membrane surface is important for many biological processes such as binding of ligands to a membrane or transport of ions across it. In this work, the mean-field Poisson-Boltzmann theory for point-like ions, describing an electrolyte solution in contact with a planar charged surface, is modified by including the orientational ordering of water. Water molecules are considered as Langevin dipoles, while the number density of water is assumed to be constant everywhere in the electrolyte solution. It is shown that the dielectric permittivity of an electrolyte close to a charged surface is decreased due to the increased orientational ordering of water dipoles. The dielectric permittivity close to the charged surface is additionally decreased due to the finite size of ions and dipoles. PMID:21613667

  1. Analysis of porosity distribution of large-scale porous media and their reconstruction by Langevin equation.

    PubMed

    Jafari, G Reza; Sahimi, Muhammad; Rasaei, M Reza; Tabar, M Reza Rahimi

    2011-02-01

    Several methods have been developed in the past for analyzing the porosity and other types of well logs for large-scale porous media, such as oil reservoirs, as well as their permeability distributions. We developed a method for analyzing the porosity logs ϕ(h) (where h is the depth) and similar data that are often nonstationary stochastic series. In this method one first generates a new stationary series based on the original data, and then analyzes the resulting series. It is shown that the series based on the successive increments of the log y(h)=ϕ(h+δh)-ϕ(h) is a stationary and Markov process, characterized by a Markov length scale h(M). The coefficients of the Kramers-Moyal expansion for the conditional probability density function (PDF) P(y,h|y(0),h(0)) are then computed. The resulting PDFs satisfy a Fokker-Planck (FP) equation, which is equivalent to a Langevin equation for y(h) that provides probabilistic predictions for the porosity logs. We also show that the Hurst exponent H of the self-affine distributions, which have been used in the past to describe the porosity logs, is directly linked to the drift and diffusion coefficients that we compute for the FP equation. Also computed are the level-crossing probabilities that provide insight into identifying the high or low values of the porosity beyond the depth interval in which the data have been measured. PMID:21405908

  2. Generalized Langevin equation: An efficient approach to nonequilibrium molecular dynamics of open systems

    NASA Astrophysics Data System (ADS)

    Stella, L.; Lorenz, C. D.; Kantorovich, L.

    2014-04-01

    The generalized Langevin equation (GLE) has been recently suggested to simulate the time evolution of classical solid and molecular systems when considering general nonequilibrium processes. In this approach, a part of the whole system (an open system), which interacts and exchanges energy with its dissipative environment, is studied. Because the GLE is derived by projecting out exactly the harmonic environment, the coupling to it is realistic, while the equations of motion are non-Markovian. Although the GLE formalism has already found promising applications, e.g., in nanotribology and as a powerful thermostat for equilibration in classical molecular dynamics simulations, efficient algorithms to solve the GLE for realistic memory kernels are highly nontrivial, especially if the memory kernels decay nonexponentially. This is due to the fact that one has to generate a colored noise and take account of the memory effects in a consistent manner. In this paper, we present a simple, yet efficient, algorithm for solving the GLE for practical memory kernels and we demonstrate its capability for the exactly solvable case of a harmonic oscillator coupled to a Debye bath.

  3. AQUASOL: An efficient solver for the dipolar Poisson-Boltzmann-Langevin equation.

    PubMed

    Koehl, Patrice; Delarue, Marc

    2010-02-14

    The Poisson-Boltzmann (PB) formalism is among the most popular approaches to modeling the solvation of molecules. It assumes a continuum model for water, leading to a dielectric permittivity that only depends on position in space. In contrast, the dipolar Poisson-Boltzmann-Langevin (DPBL) formalism represents the solvent as a collection of orientable dipoles with nonuniform concentration; this leads to a nonlinear permittivity function that depends both on the position and on the local electric field at that position. The differences in the assumptions underlying these two models lead to significant differences in the equations they generate. The PB equation is a second order, elliptic, nonlinear partial differential equation (PDE). Its response coefficients correspond to the dielectric permittivity and are therefore constant within each subdomain of the system considered (i.e., inside and outside of the molecules considered). While the DPBL equation is also a second order, elliptic, nonlinear PDE, its response coefficients are nonlinear functions of the electrostatic potential. Many solvers have been developed for the PB equation; to our knowledge, none of these can be directly applied to the DPBL equation. The methods they use may adapt to the difference; their implementations however are PBE specific. We adapted the PBE solver originally developed by Holst and Saied [J. Comput. Chem. 16, 337 (1995)] to the problem of solving the DPBL equation. This solver uses a truncated Newton method with a multigrid preconditioner. Numerical evidences suggest that it converges for the DPBL equation and that the convergence is superlinear. It is found however to be slow and greedy in memory requirement for problems commonly encountered in computational biology and computational chemistry. To circumvent these problems, we propose two variants, a quasi-Newton solver based on a simplified, inexact Jacobian and an iterative self-consistent solver that is based directly on the PBE solver. While both methods are not guaranteed to converge, numerical evidences suggest that they do and that their convergence is also superlinear. Both variants are significantly faster than the solver based on the exact Jacobian, with a much smaller memory footprint. All three methods have been implemented in a new code named AQUASOL, which is freely available. PMID:20151727

  4. AQUASOL: An efficient solver for the dipolar Poisson–Boltzmann–Langevin equation

    PubMed Central

    Koehl, Patrice; Delarue, Marc

    2010-01-01

    The Poisson–Boltzmann (PB) formalism is among the most popular approaches to modeling the solvation of molecules. It assumes a continuum model for water, leading to a dielectric permittivity that only depends on position in space. In contrast, the dipolar Poisson–Boltzmann–Langevin (DPBL) formalism represents the solvent as a collection of orientable dipoles with nonuniform concentration; this leads to a nonlinear permittivity function that depends both on the position and on the local electric field at that position. The differences in the assumptions underlying these two models lead to significant differences in the equations they generate. The PB equation is a second order, elliptic, nonlinear partial differential equation (PDE). Its response coefficients correspond to the dielectric permittivity and are therefore constant within each subdomain of the system considered (i.e., inside and outside of the molecules considered). While the DPBL equation is also a second order, elliptic, nonlinear PDE, its response coefficients are nonlinear functions of the electrostatic potential. Many solvers have been developed for the PB equation; to our knowledge, none of these can be directly applied to the DPBL equation. The methods they use may adapt to the difference; their implementations however are PBE specific. We adapted the PBE solver originally developed by Holst and Saied [J. Comput. Chem. 16, 337 (1995)] to the problem of solving the DPBL equation. This solver uses a truncated Newton method with a multigrid preconditioner. Numerical evidences suggest that it converges for the DPBL equation and that the convergence is superlinear. It is found however to be slow and greedy in memory requirement for problems commonly encountered in computational biology and computational chemistry. To circumvent these problems, we propose two variants, a quasi-Newton solver based on a simplified, inexact Jacobian and an iterative self-consistent solver that is based directly on the PBE solver. While both methods are not guaranteed to converge, numerical evidences suggest that they do and that their convergence is also superlinear. Both variants are significantly faster than the solver based on the exact Jacobian, with a much smaller memory footprint. All three methods have been implemented in a new code named AQUASOL, which is freely available. PMID:20151727

  5. Fisher information metric for the Langevin equation and least informative models of continuous stochastic dynamics

    NASA Astrophysics Data System (ADS)

    Haas, Kevin R.; Yang, Haw; Chu, Jhih-Wei

    2013-09-01

    The evaluation of the Fisher information matrix for the probability density of trajectories generated by the over-damped Langevin dynamics at equilibrium is presented. The framework we developed is general and applicable to any arbitrary potential of mean force where the parameter set is now the full space dependent function. Leveraging an innovative Hermitian form of the corresponding Fokker-Planck equation allows for an eigenbasis decomposition of the time propagation probability density. This formulation motivates the use of the square root of the equilibrium probability density as the basis for evaluating the Fisher information of trajectories with the essential advantage that the Fisher information matrix in the specified parameter space is constant. This outcome greatly eases the calculation of information content in the parameter space via a line integral. In the continuum limit, a simple analytical form can be derived to explicitly reveal the physical origin of the information content in equilibrium trajectories. This methodology also allows deduction of least informative dynamics models from known or available observables that are either dynamical or static in nature. The minimum information optimization of dynamics is performed for a set of different constraints to illustrate the generality of the proposed methodology.

  6. The Schrödinger-Langevin equation with and without thermal fluctuations

    NASA Astrophysics Data System (ADS)

    Katz, R.; Gossiaux, P. B.

    2016-05-01

    The Schrödinger-Langevin equation (SLE) is considered as an effective open quantum system formalism suitable for phenomenological applications involving a quantum subsystem interacting with a thermal bath. We focus on two open issues relative to its solutions: the stationarity of the excited states of the non-interacting subsystem when one considers the dissipation only and the thermal relaxation toward asymptotic distributions with the additional stochastic term. We first show that a proper application of the Madelung/polar transformation of the wave function leads to a non zero damping of the excited states of the quantum subsystem. We then study analytically and numerically the SLE ability to bring a quantum subsystem to the thermal equilibrium of statistical mechanics. To do so, concepts about statistical mixed states and quantum noises are discussed and a detailed analysis is carried with two kinds of noise and potential. We show that within our assumptions the use of the SLE as an effective open quantum system formalism is possible and discuss some of its limitations.

  7. Anomalous polymer dynamics is non-Markovian: memory effects and the generalized Langevin equation formulation

    NASA Astrophysics Data System (ADS)

    Panja, Debabrata

    2010-06-01

    Any first course on polymer physics teaches that the dynamics of a tagged monomer of a polymer is anomalously subdiffusive, i.e., the mean-square displacement of a tagged monomer increases as tα for some α < 1 until the terminal relaxation time τ of the polymer. Beyond time τ the motion of the tagged monomer becomes diffusive. Classical examples of anomalous dynamics in polymer physics are single polymeric systems, such as phantom Rouse, self-avoiding Rouse, self-avoiding Zimm, reptation, translocation through a narrow pore in a membrane, and many-polymeric systems such as polymer melts. In this pedagogical paper I report that all these instances of anomalous dynamics in polymeric systems are robustly characterized by power-law memory kernels within a unified generalized Langevin equation (GLE) scheme, and therefore are non-Markovian. The exponents of the power-law memory kernels are related to the relaxation response of the polymers to local strains, and are derived from the equilibrium statistical physics of polymers. The anomalous dynamics of a tagged monomer of a polymer in these systems is then reproduced from the power-law memory kernels of the GLE via the fluctuation-dissipation theorem (FDT). Using this GLE formulation I further show that the characteristics of the drifts caused by a (weak) applied field on these polymeric systems are also obtained from the corresponding memory kernels.

  8. Approximate method for stochastic chemical kinetics with two-time scales by chemical Langevin equations

    NASA Astrophysics Data System (ADS)

    Wu, Fuke; Tian, Tianhai; Rawlings, James B.; Yin, George

    2016-05-01

    The frequently used reduction technique is based on the chemical master equation for stochastic chemical kinetics with two-time scales, which yields the modified stochastic simulation algorithm (SSA). For the chemical reaction processes involving a large number of molecular species and reactions, the collection of slow reactions may still include a large number of molecular species and reactions. Consequently, the SSA is still computationally expensive. Because the chemical Langevin equations (CLEs) can effectively work for a large number of molecular species and reactions, this paper develops a reduction method based on the CLE by the stochastic averaging principle developed in the work of Khasminskii and Yin [SIAM J. Appl. Math. 56, 1766-1793 (1996); ibid. 56, 1794-1819 (1996)] to average out the fast-reacting variables. This reduction method leads to a limit averaging system, which is an approximation of the slow reactions. Because in the stochastic chemical kinetics, the CLE is seen as the approximation of the SSA, the limit averaging system can be treated as the approximation of the slow reactions. As an application, we examine the reduction of computation complexity for the gene regulatory networks with two-time scales driven by intrinsic noise. For linear and nonlinear protein production functions, the simulations show that the sample average (expectation) of the limit averaging system is close to that of the slow-reaction process based on the SSA. It demonstrates that the limit averaging system is an efficient approximation of the slow-reaction process in the sense of the weak convergence.

  9. Approximate method for stochastic chemical kinetics with two-time scales by chemical Langevin equations.

    PubMed

    Wu, Fuke; Tian, Tianhai; Rawlings, James B; Yin, George

    2016-05-01

    The frequently used reduction technique is based on the chemical master equation for stochastic chemical kinetics with two-time scales, which yields the modified stochastic simulation algorithm (SSA). For the chemical reaction processes involving a large number of molecular species and reactions, the collection of slow reactions may still include a large number of molecular species and reactions. Consequently, the SSA is still computationally expensive. Because the chemical Langevin equations (CLEs) can effectively work for a large number of molecular species and reactions, this paper develops a reduction method based on the CLE by the stochastic averaging principle developed in the work of Khasminskii and Yin [SIAM J. Appl. Math. 56, 1766-1793 (1996); ibid. 56, 1794-1819 (1996)] to average out the fast-reacting variables. This reduction method leads to a limit averaging system, which is an approximation of the slow reactions. Because in the stochastic chemical kinetics, the CLE is seen as the approximation of the SSA, the limit averaging system can be treated as the approximation of the slow reactions. As an application, we examine the reduction of computation complexity for the gene regulatory networks with two-time scales driven by intrinsic noise. For linear and nonlinear protein production functions, the simulations show that the sample average (expectation) of the limit averaging system is close to that of the slow-reaction process based on the SSA. It demonstrates that the limit averaging system is an efficient approximation of the slow-reaction process in the sense of the weak convergence. PMID:27155630

  10. Higher-order time integration of Coulomb collisions in a plasma using Langevin equations

    NASA Astrophysics Data System (ADS)

    Dimits, A. M.; Cohen, B. I.; Caflisch, R. E.; Rosin, M. S.; Ricketson, L. F.

    2013-06-01

    The extension of Langevin-equation Monte-Carlo algorithms for Coulomb collisions from the conventional Euler-Maruyama time integration to the next higher order of accuracy, the Milstein scheme, has been developed, implemented, and tested. This extension proceeds via a formulation of the angular scattering directly as stochastic differential equations in the fixed-frame spherical-coordinate velocity variables. Results from the numerical implementation show the expected improvement [O(Δt) vs. O(Δt)] in the strong convergence rate both for the speed |v| and angular components of the scattering. An important result is that this improved convergence is achieved for the angular component of the scattering if and only if the "area-integral" terms in the Milstein scheme are included. The resulting Milstein scheme is of value as a step towards algorithms with both improved accuracy and efficiency. These include both algorithms with improved convergence in the averages (weak convergence) and multi-time-level schemes. The latter have been shown to give a greatly reduced cost for a given overall error level when compared with conventional Monte-Carlo schemes, and their performance is improved considerably when the Milstein algorithm is used for the underlying time advance versus the Euler-Maruyama algorithm. A new method for sampling the area integrals is given which is a simplification of an earlier direct method and which retains high accuracy. This method, while being useful in its own right because of its relative simplicity, is also expected to considerably reduce the computational requirements for the direct conditional sampling of the area integrals that is needed for adaptive strong integration.

  11. Inclusion of trial functions in the Langevin equation path integral ground state method: Application to parahydrogen clusters and their isotopologues

    NASA Astrophysics Data System (ADS)

    Schmidt, Matthew; Constable, Steve; Ing, Christopher; Roy, Pierre-Nicholas

    2014-06-01

    We developed and studied the implementation of trial wavefunctions in the newly proposed Langevin equation Path Integral Ground State (LePIGS) method [S. Constable, M. Schmidt, C. Ing, T. Zeng, and P.-N. Roy, J. Phys. Chem. A 117, 7461 (2013)]. The LePIGS method is based on the Path Integral Ground State (PIGS) formalism combined with Path Integral Molecular Dynamics sampling using a Langevin equation based sampling of the canonical distribution. This LePIGS method originally incorporated a trivial trial wavefunction, ψT, equal to unity. The present paper assesses the effectiveness of three different trial wavefunctions on three isotopes of hydrogen for cluster sizes N = 4, 8, and 13. The trial wavefunctions of interest are the unity trial wavefunction used in the original LePIGS work, a Jastrow trial wavefunction that includes correlations due to hard-core repulsions, and a normal mode trial wavefunction that includes information on the equilibrium geometry. Based on this analysis, we opt for the Jastrow wavefunction to calculate energetic and structural properties for parahydrogen, orthodeuterium, and paratritium clusters of size N = 4 - 19, 33. Energetic and structural properties are obtained and compared to earlier work based on Monte Carlo PIGS simulations to study the accuracy of the proposed approach. The new results for paratritium clusters will serve as benchmark for future studies. This paper provides a detailed, yet general method for optimizing the necessary parameters required for the study of the ground state of a large variety of systems.

  12. Molecular dynamics and analytical Langevin equation approach for the self-diffusion constant of an anisotropic fluid.

    PubMed

    Colmenares, Pedro J; Lpez, Floralba; Olivares-Rivas, Wilmer

    2009-12-01

    We carried out a molecular-dynamics (MD) study of the self-diffusion tensor of a Lennard-Jones-type fluid, confined in a slit pore with attractive walls. We developed Bayesian equations, which modify the virtual layer sampling method proposed by Liu, Harder, and Berne (LHB) [P. Liu, E. Harder, and B. J. Berne, J. Phys. Chem. B 108, 6595 (2004)]. Additionally, we obtained an analytical solution for the corresponding nonhomogeneous Langevin equation. The expressions found for the mean-squared displacement in the layers contain naturally a modification due to the mean force in the transverse component in terms of the anisotropic diffusion constants and mean exit time. Instead of running a time consuming dual MD-Langevin simulation dynamics, as proposed by LHB, our expression was used to fit the MD data in the entire survival time interval not only for the parallel but also for the perpendicular direction. The only fitting parameter was the diffusion constant in each layer. PMID:20365134

  13. Green functions and Langevin equations for nonlinear diffusion equations: A comment on ‘Markov processes, Hurst exponents, and nonlinear diffusion equations’ by Bassler et al.

    NASA Astrophysics Data System (ADS)

    Frank, T. D.

    2008-02-01

    We discuss two central claims made in the study by Bassler et al. [K.E. Bassler, G.H. Gunaratne, J.L. McCauley, Physica A 369 (2006) 343]. Bassler et al. claimed that Green functions and Langevin equations cannot be defined for nonlinear diffusion equations. In addition, they claimed that nonlinear diffusion equations are linear partial differential equations disguised as nonlinear ones. We review bottom-up and top-down approaches that have been used in the literature to derive Green functions for nonlinear diffusion equations and, in doing so, show that the first claim needs to be revised. We show that the second claim as well needs to be revised. To this end, we point out similarities and differences between non-autonomous linear Fokker-Planck equations and autonomous nonlinear Fokker-Planck equations. In this context, we raise the question whether Bassler et al.’s approach to financial markets is physically plausible because it necessitates the introduction of external traders and causes. Such external entities can easily be eliminated when taking self-organization principles and concepts of nonextensive thermostatistics into account and modeling financial processes by means of nonlinear Fokker-Planck equations.

  14. Notes on the Langevin model for turbulent diffusion of ``marked`` particles

    SciTech Connect

    Rodean, H.C.

    1994-01-26

    Three models for scalar diffusion in turbulent flow (eddy diffusivity, random displacement, and on the Langevin equation) are briefly described. These models random velocity increment based Fokker-Planck equation is introduced as are then examined in more detail in the reverse order. The Fokker-Planck equation is the Eulerian equivalent of the Lagrangian Langevin equation, and the derivation of e outlined. The procedure for obtaining the deterministic and stochastic components of the Langevin equation from Kolmogorov`s 1941 inertial range theory and the Fokker-Planck equation is described. it is noted that a unique form of the Langevin equation can be determined for diffusion in one dimension but not in two or three. The Langevin equation for vertical diffusion in the non-Gaussian convective boundary layer is presented and successively simplified for Gaussian inhomogeneous turbulence and Gaussian homogeneous turbulence in turn. The Langevin equation for Gaussian inhomogeneous turbulence is mathematically transformed into the random displacement model. It is shown how the Fokker-Planck equation for the random displacement model is identical in form to the partial differential equation for the eddy diffusivity model. It is noted that the Langevin model is applicable in two cases in which the other two are not valid: (1) very close in time and distance to the point of scalar release and (2) the non-Gaussian convective boundary layer. The two- and three-dimensional cases are considered in Part III.

  15. Event-driven Langevin simulations of hard spheres.

    PubMed

    Scala, A

    2012-08-01

    The blossoming of interest in colloids and nanoparticles has given renewed impulse to the study of hard-body systems. In particular, hard spheres have become a real test system for theories and experiments. It is therefore necessary to study the complex dynamics of such systems in presence of a solvent; disregarding hydrodynamic interactions, the simplest model is the Langevin equation. Unfortunately, standard algorithms for the numerical integration of the Langevin equation require that interactions are slowly varying during an integration time step. This is not the case for hard-body systems, where there is no clear-cut distinction between the correlation time of the noise and the time scale of the interactions. Starting first from a splitting of the Fokker-Plank operator associated with the Langevin dynamics, and then from an approximation of the two-body Green's function, we introduce and test two algorithms for the simulation of the Langevin dynamics of hard spheres. PMID:23005884

  16. Self-assembly of nanocomponents into composite structures: Derivation and simulation of Langevin equations

    NASA Astrophysics Data System (ADS)

    Pankavich, S.; Shreif, Z.; Miao, Y.; Ortoleva, P.

    2009-05-01

    The kinetics of the self-assembly of nanocomponents into a virus, nanocapsule, or other composite structure is analyzed via a multiscale approach. The objective is to achieve predictability and to preserve key atomic-scale features that underlie the formation and stability of the composite structures. We start with an all-atom description, the Liouville equation, and the order parameters characterizing nanoscale features of the system. An equation of Smoluchowski type for the stochastic dynamics of the order parameters is derived from the Liouville equation via a multiscale perturbation technique. The self-assembly of composite structures from nanocomponents with internal atomic structure is analyzed and growth rates are derived. Applications include the assembly of a viral capsid from capsomers, a ribosome from its major subunits, and composite materials from fibers and nanoparticles. Our approach overcomes errors in other coarse-graining methods, which neglect the influence of the nanoscale configuration on the atomistic fluctuations. We account for the effect of order parameters on the statistics of the atomistic fluctuations, which contribute to the entropic and average forces driving order parameter evolution. This approach enables an efficient algorithm for computer simulation of self-assembly, whereas other methods severely limit the timestep due to the separation of diffusional and complexing characteristic times. Given that our approach does not require recalibration with each new application, it provides a way to estimate assembly rates and thereby facilitate the discovery of self-assembly pathways and kinetic dead-end structures.

  17. Fluctuation analysis of time-averaged mean-square displacement for the Langevin equation with time-dependent and fluctuating diffusivity

    NASA Astrophysics Data System (ADS)

    Uneyama, Takashi; Miyaguchi, Tomoshige; Akimoto, Takuma

    2015-09-01

    The mean-square displacement (MSD) is widely utilized to study the dynamical properties of stochastic processes. The time-averaged MSD (TAMSD) provides some information on the dynamics which cannot be extracted from the ensemble-averaged MSD. In particular, the relative standard deviation (RSD) of the TAMSD can be utilized to study the long-time relaxation behavior. In this work, we consider a class of Langevin equations which are multiplicatively coupled to time-dependent and fluctuating diffusivities. Various interesting dynamics models such as entangled polymers and supercooled liquids can be interpreted as the Langevin equations with time-dependent and fluctuating diffusivities. We derive a general formula for the RSD of the TAMSD for the Langevin equation with the time-dependent and fluctuating diffusivity. We show that the RSD can be expressed in terms of the correlation function of the diffusivity. The RSD exhibits the crossover at the long time region. The crossover time is related to a weighted average relaxation time for the diffusivity. Thus the crossover time gives some information on the relaxation time of fluctuating diffusivity which cannot be extracted from the ensemble-averaged MSD. We discuss the universality and possible applications of the formula via some simple examples.

  18. Models for microtubule cargo transport coupling the Langevin equation to stochastic stepping motor dynamics: Caring about fluctuations

    NASA Astrophysics Data System (ADS)

    Bouzat, Sebastián

    2016-01-01

    One-dimensional models coupling a Langevin equation for the cargo position to stochastic stepping dynamics for the motors constitute a relevant framework for analyzing multiple-motor microtubule transport. In this work we explore the consistence of these models focusing on the effects of the thermal noise. We study how to define consistent stepping and detachment rates for the motors as functions of the local forces acting on them in such a way that the cargo velocity and run-time match previously specified functions of the external load, which are set on the base of experimental results. We show that due to the influence of the thermal fluctuations this is not a trivial problem, even for the single-motor case. As a solution, we propose a motor stepping dynamics which considers memory on the motor force. This model leads to better results for single-motor transport than the approaches previously considered in the literature. Moreover, it gives a much better prediction for the stall force of the two-motor case, highly compatible with the experimental findings. We also analyze the fast fluctuations of the cargo position and the influence of the viscosity, comparing the proposed model to the standard one, and we show how the differences on the single-motor dynamics propagate to the multiple motor situations. Finally, we find that the one-dimensional character of the models impede an appropriate description of the fast fluctuations of the cargo position at small loads. We show how this problem can be solved by considering two-dimensional models.

  19. PDF model based on Langevin equation for polydispersed two-phase flows applied to a bluff-body gas-solid flow

    NASA Astrophysics Data System (ADS)

    Minier, Jean-Pierre; Peirano, Eric; Chibbaro, Sergio

    2004-07-01

    The aim of the paper is to discuss the main characteristics of a complete theoretical and numerical model for turbulent polydispersed two-phase flows, pointing out some specific issues. The theoretical details of the model have already been presented [Minier and Peirano, Phys. Rep. 352, 1 (2001)]. Consequently, the present work is mainly focused on complementary aspects that are often overlooked and that require particular attention. In particular, the following points are analyzed: the necessity to add an extra term in the equation for the velocity of the fluid seen in the case of two-way coupling, the theoretical and numerical evaluations of particle averages and the fulfillment of the particle mass-continuity constraint. The theoretical model is developed within the probability density function (PDF) formalism. The important physical choice of the state vector variables is first discussed and the model is then expressed as a stochastic differential equation written in continuous time (Langevin equations) for the velocity of the fluid seen. The interests and limitations of Langevin equations, compared to the single-phase case, are reviewed. From the numerical point of view, the model corresponds to a hybrid Eulerian/Lagrangian approach where the fluid and particle phases are simulated by different methods. Important aspects of the Monte Carlo particle/mesh numerical method are emphasized. Finally, the complete model is validated and its performance is assessed by simulating a bluff-body case with an important recirculation zone and in which two-way coupling is noticeable.

  20. Two critical issues in Langevin simulation of gas flows

    NASA Astrophysics Data System (ADS)

    Zhang, Jun; Fan, Jing

    2014-12-01

    A stochastic algorithm based on the Langevin equation has been recently proposed to simulate rarefied gas flows. Compared with the direct simulation Monte Carlo (DSMC) method, the Langevin method is more efficient in simulating small Knudsen number flows. While it is well-known that the cell sizes and time steps should be smaller than the mean free path and the mean collision time, respectively, in DSMC simulations, the Langevin equation uses a drift term and a diffusion term to describe molecule movements, so no direct molecular collisions have to be modeled. This enables the Langevin simulation to proceed with a much larger time step than that in the DSMC method. Two critical issues in Langevin simulation are addressed in this paper. The first issue is how to reproduce the transport properties as that described by kinetic theory. Transport coefficients predicted by Langevin equation are obtained by using Green-Kubo formulae. The second issue is numerical scheme with boundary conditions. We present two schemes corresponding to small time step and large time step, respectively. For small time step, the scheme is similar to DSMC method as the update of positions and velocities are uncoupled; for large time step, we present an analytical solution of the hitting time, which is the crucial factor for accurate simulation. Velocity-Couette flow, thermal-Couette flow, Rayleigh-Bénard flow and wall-confined problem are simulated by using these two schemes. Our study shows that Langevin simulation is a promising tool to investigate small Knudsen number flows.

  1. Two critical issues in Langevin simulation of gas flows

    SciTech Connect

    Zhang, Jun; Fan, Jing

    2014-12-09

    A stochastic algorithm based on the Langevin equation has been recently proposed to simulate rarefied gas flows. Compared with the direct simulation Monte Carlo (DSMC) method, the Langevin method is more efficient in simulating small Knudsen number flows. While it is well-known that the cell sizes and time steps should be smaller than the mean free path and the mean collision time, respectively, in DSMC simulations, the Langevin equation uses a drift term and a diffusion term to describe molecule movements, so no direct molecular collisions have to be modeled. This enables the Langevin simulation to proceed with a much larger time step than that in the DSMC method. Two critical issues in Langevin simulation are addressed in this paper. The first issue is how to reproduce the transport properties as that described by kinetic theory. Transport coefficients predicted by Langevin equation are obtained by using Green-Kubo formulae. The second issue is numerical scheme with boundary conditions. We present two schemes corresponding to small time step and large time step, respectively. For small time step, the scheme is similar to DSMC method as the update of positions and velocities are uncoupled; for large time step, we present an analytical solution of the hitting time, which is the crucial factor for accurate simulation. Velocity-Couette flow, thermal-Couette flow, Rayleigh-Bénard flow and wall-confined problem are simulated by using these two schemes. Our study shows that Langevin simulation is a promising tool to investigate small Knudsen number flows.

  2. The universal trend of the non-exponential Rouse mode relaxation in polymer systems: a theoretical interpretation based on a generalized Langevin equation.

    PubMed

    Colmenero, J

    2015-07-28

    We show that the universal behavior of the Rouse-mode relaxation in polymer systems - which has been recently reported from experimental data [S. Arrese-Igor, et al., Phys. Rev. Lett., 2014, 113, 078302] - can be quantitatively explained in the framework of a theoretical approach based on: (i) a generalized Langevin equation formalism and (ii) a memory function which takes into account the coupling between intra-chain dynamics and collective dynamics. This approach opens the way for generalizing the magnitudes probing chain dynamics in polymer systems. PMID:26091238

  3. NUCLEAR PHYSICS: A Discussion on Whether 15-20C Are All Skin Nuclei via Isospin-dependent Boltzmann-Langevin Equation

    NASA Astrophysics Data System (ADS)

    Chen, Yu; Zhang, Feng-Shou; Su, Jun

    2009-11-01

    A new attempt of calculation for the total reaction cross sections (σR) has been carried out within the isospindependent Boltzmann-Langevin equation in the intermediate energy heavy-ion collision of isotopes of C. The σR of both stable and exotic nuclei are reproduced rather well. The incident energy and isospin dependencies of σR have been investigated. It is found that the isospin effect is comparatively remarkable at intermediate energy. It is also found that 15-18C are neutron skin nuclei but for 19C and 20C we cannot draw a conclusion whether they have halo structures.

  4. Langevin dynamics of the pure SU(2) deconfining transition

    SciTech Connect

    Fraga, E. S.; Mizher, A. J.; Krein, G.

    2007-08-01

    We investigate the dissipative real-time evolution of the order parameter for the deconfining transition in the pure SU(2) gauge theory. The approach to equilibrium after a quench to temperatures well above the critical one is described by a Langevin equation. To fix completely the Markovian Langevin dynamics we choose the dissipation coefficient, that is a function of the temperature, guided by preliminary Monte Carlo simulations for various temperatures. Assuming a relationship between Monte Carlo time and real time, we estimate the delay in thermalization brought about by dissipation and noise.

  5. Analysis of multifragmentation in a Boltzmann-Langevin approach

    SciTech Connect

    Zhang, F.; Suraud, E.

    1995-06-01

    By using the Boltzmann-Langevin equation, which incorporates dynamical fluctuations beyond usual transport theories, we simulate the {sup 40}Ca+{sup 40}Ca reaction system at different beam energies 20, 60, and 90 MeV/nucleon for different impact parameters. Dynamical fluctuations become larger and larger with increasing bombarding energy and the system can reach densities corresponding to the unstable region of the nuclear matter equation of state at energies above 60 MeV/nucleon. By coupling the Boltzmann-Langevin equation with a coalescence model in the late stages of the reaction, we obtain the distribution of the intermediate mass fragments in each event. From the correlation analysis of these fragments, we recover some trends of recent multifragmentation data. A critical behavior analysis is also provided.

  6. Localised distributions and criteria for correctness in complex Langevin dynamics

    SciTech Connect

    Aarts, Gert; Giudice, Pietro; Seiler, Erhard

    2013-10-15

    Complex Langevin dynamics can solve the sign problem appearing in numerical simulations of theories with a complex action. In order to justify the procedure, it is important to understand the properties of the real and positive distribution, which is effectively sampled during the stochastic process. In the context of a simple model, we study this distribution by solving the Fokker–Planck equation as well as by brute force and relate the results to the recently derived criteria for correctness. We demonstrate analytically that it is possible that the distribution has support in a strip in the complexified configuration space only, in which case correct results are expected. -- Highlights: •Characterisation of the equilibrium distribution sampled in complex Langevin dynamics. •Connection between criteria for correctness and breakdown. •Solution of the Fokker–Planck equation in the case of real noise. •Analytical determination of support in complexified space.

  7. Nonequilibrium Thermodynamic State Variables of Human Self-Paced Rhythmic Motions: Canonical-Dissipative Approach, Augmented Langevin Equation, and Entropy Maximization

    NASA Astrophysics Data System (ADS)

    Kim, S.; Gordon, J. M.; Frank, T. D.

    2015-03-01

    Nonequilibrium thermodynamic state variables are derived for a stochastic limit-cycle oscillator model that has been used in motor control research to describe human rhythmic limb movements. The nonequilibrium thermodynamic state variables are regarded as counterparts to the thermodynamic state variables entropy, internal energy, and free energy of equilibrium systems. The derivation of the state variables is based on maximum entropy distributions of the Hamiltonian energy of the stochastic limit-cycle oscillators. The limit-cycle oscillator model belongs to the class of canonical-dissipative systems, on the one hand, and, on the other hand, can be cast into the form of an augmented Langevin equation. Both concepts are known as physical models for open systems. Experimental data from paced and self-paced pendulum swinging experiments are presented and estimates for the nonequilibrium thermodynamic state variables are given. Entropy and internal energy increased with increasing oscillation frequency both for the paced and self-paced conditions. Interestingly, the nonequilibrium free energy decayed when oscillation frequency was increased, which is akin to the decay of the Landau free energy when the control parameter is scaled further away from its critical value.

  8. Scattering equations and string theory amplitudes

    NASA Astrophysics Data System (ADS)

    Bjerrum-Bohr, N. Emil J.; Damgaard, Poul Henrik; Tourkine, Piotr; Vanhove, Pierre

    2014-11-01

    Scattering equations for tree-level amplitudes are viewed in the context of string theory. To this end we are led to define a new dual model whose amplitudes coincide with string theory in both the small and large α' limit, computed algebraically on the surface of solutions to the scattering equations. Because it has support only on the scattering equations, it can be solved exactly, yielding a simple resummed model for α' corrections to all orders. We use the same idea to generalize scattering equations to amplitudes with fermions and any mixture of scalars, gluons, and fermions. In all cases checked we find exact agreement with known results.

  9. Relativistic Langevin dynamics in expanding media

    NASA Astrophysics Data System (ADS)

    He, Min; van Hees, Hendrik; Gossiaux, Pol B.; Fries, Rainer J.; Rapp, Ralf

    2013-09-01

    We study the consequences of different realizations of diffusion processes in relativistic Langevin simulations. We elaborate on the Ito-Stratonovich dilemma by showing how microscopically calculated transport coefficients as obtained from a Boltzmann-Fokker-Planck equation can be implemented to lead to an unambiguous realization of the Langevin process. Pertinent examples within the prepoint (Ito) and postpoint (Hänggi-Klimontovich) Langevin prescriptions are worked out explicitly. Deviations from this implementation are shown to generate variants of the Boltzmann distribution as the stationary (equilibrium) solutions. Finally, we explicitly verify how the Lorentz invariance of the Langevin process is maintained in the presence of an expanding medium, including the case of an “elliptic flow” transmitted to a Brownian test particle. This is particularly relevant for using heavy-flavor diffusion as a quantitative tool to diagnose transport properties of QCD matter as created in ultrarelativistic heavy-ion collisions.

  10. Theory and applications of the Vlasov equation

    NASA Astrophysics Data System (ADS)

    Pegoraro, Francesco; Califano, Francesco; Manfredi, Giovanni; Morrison, Philip J.

    2015-03-01

    Forty articles have been recently published in EPJD as contributions to the topical issue "Theory and Applications of the Vlasov Equation". The aim of this topical issue was to provide a forum for the presentation of a broad variety of scientific results involving the Vlasov equation. In this editorial, after some introductory notes, a brief account is given of the main points addressed in these papers and of the perspectives they open.

  11. Nonlinear quantum equations: Classical field theory

    SciTech Connect

    Rego-Monteiro, M. A.; Nobre, F. D.

    2013-10-15

    An exact classical field theory for nonlinear quantum equations is presented herein. It has been applied recently to a nonlinear Schrödinger equation, and it is shown herein to hold also for a nonlinear generalization of the Klein-Gordon equation. These generalizations were carried by introducing nonlinear terms, characterized by exponents depending on an index q, in such a way that the standard, linear equations, are recovered in the limit q→ 1. The main characteristic of this field theory consists on the fact that besides the usual Ψ(x(vector sign),t), a new field Φ(x(vector sign),t) needs to be introduced in the Lagrangian, as well. The field Φ(x(vector sign),t), which is defined by means of an additional equation, becomes Ψ{sup *}(x(vector sign),t) only when q→ 1. The solutions for the fields Ψ(x(vector sign),t) and Φ(x(vector sign),t) are found herein, being expressed in terms of a q-plane wave; moreover, both field equations lead to the relation E{sup 2}=p{sup 2}c{sup 2}+m{sup 2}c{sup 4}, for all values of q. The fact that such a classical field theory works well for two very distinct nonlinear quantum equations, namely, the Schrödinger and Klein-Gordon ones, suggests that this procedure should be appropriate for a wider class nonlinear equations. It is shown that the standard global gauge invariance is broken as a consequence of the nonlinearity.

  12. Quantum Langevin approach for non-Markovian quantum dynamics of the spin-boson model

    NASA Astrophysics Data System (ADS)

    Zhou, Zheng-Yang; Chen, Mi; Yu, Ting; You, J. Q.

    2016-02-01

    One longstanding difficult problem in quantum dissipative dynamics is to solve the spin-boson model in a non-Markovian regime where a tractable systematic master equation does not exist. The spin-boson model is particularly important due to its crucial applications in quantum noise control and manipulation as well as its central role in developing quantum theories of open systems. Here we solve this important model by developing a non-Markovian quantum Langevin approach. By projecting the quantum Langevin equation onto the coherent states of the bath, we can derive a set of non-Markovian quantum Bloch equations containing no explicit noise variables. This special feature offers a tremendous advantage over the existing stochastic Schrödinger equations in numerical simulations. The physical significance and generality of our approach are briefly discussed.

  13. Behavioral momentum theory: equations and applications.

    PubMed

    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. PMID:22219536

  14. Dynamical systems theory for the Gardner equation.

    PubMed

    Saha, Aparna; Talukdar, B; Chatterjee, Supriya

    2014-02-01

    The Gardner equation u(t) + auu(x) + bu(2)u(x)+μu(xxx) = 0 is a generic mathematical model for weakly nonlinear and weakly dispersive wave propagation when the effects of higher-order nonlinearity become significant. Using the so-called traveling wave ansatz u(x,t) = φ(ξ), ξ = x-vt (where v is the velocity of the wave) we convert the (1+1)-dimensional partial differential equation to a second-order ordinary differential equation in ϕ with an arbitrary constant and treat the latter equation by the methods of the dynamical systems theory. With some special attention on the equilibrium points of the equation, we derive an analytical constraint for admissible values of the parameters a, b, and μ. From the Hamiltonian form of the system we confirm that, in addition to the usual bright soliton solution, the equation can be used to generate three different varieties of internal waves of which one is a dark soliton recently observed in water [A. Chabchoub et al., Phys. Rev. Lett. 110, 124101 (2013)]. PMID:25353592

  15. Dynamical systems theory for the Gardner equation

    NASA Astrophysics Data System (ADS)

    Saha, Aparna; Talukdar, B.; Chatterjee, Supriya

    2014-02-01

    The Gardner equation ut+auux+bu2ux+μuxxx=0 is a generic mathematical model for weakly nonlinear and weakly dispersive wave propagation when the effects of higher-order nonlinearity become significant. Using the so-called traveling wave ansatz u (x,t)=φ(ξ), ξ =x-vt (where v is the velocity of the wave) we convert the (1+1)-dimensional partial differential equation to a second-order ordinary differential equation in ϕ with an arbitrary constant and treat the latter equation by the methods of the dynamical systems theory. With some special attention on the equilibrium points of the equation, we derive an analytical constraint for admissible values of the parameters a, b, and μ. From the Hamiltonian form of the system we confirm that, in addition to the usual bright soliton solution, the equation can be used to generate three different varieties of internal waves of which one is a dark soliton recently observed in water [A. Chabchoub et al., Phys. Rev. Lett. 110, 124101 (2013), 10.1103/PhysRevLett.110.124101].

  16. New Langevin and gradient thermostats for rigid body dynamics

    NASA Astrophysics Data System (ADS)

    Davidchack, R. L.; Ouldridge, T. E.; Tretyakov, M. V.

    2015-04-01

    We introduce two new thermostats, one of Langevin type and one of gradient (Brownian) type, for rigid body dynamics. We formulate rotation using the quaternion representation of angular coordinates; both thermostats preserve the unit length of quaternions. The Langevin thermostat also ensures that the conjugate angular momenta stay within the tangent space of the quaternion coordinates, as required by the Hamiltonian dynamics of rigid bodies. We have constructed three geometric numerical integrators for the Langevin thermostat and one for the gradient thermostat. The numerical integrators reflect key properties of the thermostats themselves. Namely, they all preserve the unit length of quaternions, automatically, without the need of a projection onto the unit sphere. The Langevin integrators also ensure that the angular momenta remain within the tangent space of the quaternion coordinates. The Langevin integrators are quasi-symplectic and of weak order two. The numerical method for the gradient thermostat is of weak order one. Its construction exploits ideas of Lie-group type integrators for differential equations on manifolds. We numerically compare the discretization errors of the Langevin integrators, as well as the efficiency of the gradient integrator compared to the Langevin ones when used in the simulation of rigid TIP4P water model with smoothly truncated electrostatic interactions. We observe that the gradient integrator is computationally less efficient than the Langevin integrators. We also compare the relative accuracy of the Langevin integrators in evaluating various static quantities and give recommendations as to the choice of an appropriate integrator.

  17. New Langevin and gradient thermostats for rigid body dynamics.

    PubMed

    Davidchack, R L; Ouldridge, T E; Tretyakov, M V

    2015-04-14

    We introduce two new thermostats, one of Langevin type and one of gradient (Brownian) type, for rigid body dynamics. We formulate rotation using the quaternion representation of angular coordinates; both thermostats preserve the unit length of quaternions. The Langevin thermostat also ensures that the conjugate angular momenta stay within the tangent space of the quaternion coordinates, as required by the Hamiltonian dynamics of rigid bodies. We have constructed three geometric numerical integrators for the Langevin thermostat and one for the gradient thermostat. The numerical integrators reflect key properties of the thermostats themselves. Namely, they all preserve the unit length of quaternions, automatically, without the need of a projection onto the unit sphere. The Langevin integrators also ensure that the angular momenta remain within the tangent space of the quaternion coordinates. The Langevin integrators are quasi-symplectic and of weak order two. The numerical method for the gradient thermostat is of weak order one. Its construction exploits ideas of Lie-group type integrators for differential equations on manifolds. We numerically compare the discretization errors of the Langevin integrators, as well as the efficiency of the gradient integrator compared to the Langevin ones when used in the simulation of rigid TIP4P water model with smoothly truncated electrostatic interactions. We observe that the gradient integrator is computationally less efficient than the Langevin integrators. We also compare the relative accuracy of the Langevin integrators in evaluating various static quantities and give recommendations as to the choice of an appropriate integrator. PMID:25877569

  18. Stochastic Langevin Model for Flow and Transport in Porous Media

    SciTech Connect

    Tartakovsky, Alexandre M.; Tartakovsky, Daniel M.; Meakin, Paul

    2008-07-25

    A new stochastic Lagrangian model for fluid flow and transport in porous media is described. The fluid is represented by particles whose flow and dispersion in a continuous porous medium is governed by a Langevin equation. Changes in the properties of the fluid particles (e.g. the solute concentration) due to molecular diffusion is governed by the advection-diffusion equation. The separate treatment of advective and diffusive mixing in the stochastic model has an advantage over the classical advection-dispersion theory, which uses a single effective diffusion coefficient (the dispersion coefficient) to describe both types of mixing leading to over-prediction of mixing induced effective reaction rates. The stochastic model predicts much lower reaction product concentrations in mixing induced reactions. In addition the dispersion theory predicts more stable fronts (with a higher effective fractal dimension) than the stochastic model during the growth of Rayleigh-Taylor instabilities.

  19. Comparison of Kernel Equating and Item Response Theory Equating Methods

    ERIC Educational Resources Information Center

    Meng, Yu

    2012-01-01

    The kernel method of test equating is a unified approach to test equating with some advantages over traditional equating methods. Therefore, it is important to evaluate in a comprehensive way the usefulness and appropriateness of the Kernel equating (KE) method, as well as its advantages and disadvantages compared with several popular item…

  20. Langevin Model for Reactive Transport in Porous Media

    SciTech Connect

    Tartakovsky, Alexandre M.

    2010-08-05

    A meso-scale stochastic Lagrangian particle model is presented and used to simulate conservative and reactive transport in porous media. In the stochastic model, the fluid flow in a porous continuum is governed by a combination of a Langevin equation and continuity equation. Pore-scale velocity fluctuations, the source of mechanical dispersion, are represented by the white noise. Molecular diffusion and sub-pore-scale Taylor-type dispersion is modeled by effective stochastic advection-diffusion equation.In the meso-scale stochastic model the molecular and sub-pore-scale Taylor type dispersion is modeled by stochastic advection-diffusion equation. The advective velocity (the solution of langevin flow equation) causes the mechanical dispersion of a solute. A smoothed particle hydrodynamics method was used to solve the meso-scale transport equations. The comparison of the meso-scale model with pore-scale and Darcy-scale models shows that: 1) for a wide range of Peclet numbers the meso-scale model predicts the mass of reaction product more accurately than the macro-scale model; 2) for small Peclet numbers predictions of both the meso-scale and the macro-scale models agree well with a prediction of the pore-scale model; 3)the accuracy of the meso-scale model deteriorates with the increasing Peclet number but more slowly than the accuracy of the macro-scale model. These results show that the separate treatment of advective and diffusive mixing in the stochastic transport model is more accurate than the classical advection-dispersion theory, which uses a single effective diffusion coefficient (the dispersion coefficient) to describe both types of mixing.

  1. Langevin stabilization of molecular dynamics

    NASA Astrophysics Data System (ADS)

    Izaguirre, Jesús A.; Catarello, Daniel P.; Wozniak, Justin M.; Skeel, Robert D.

    2001-02-01

    In this paper we show the possibility of using very mild stochastic damping to stabilize long time step integrators for Newtonian molecular dynamics. More specifically, stable and accurate integrations are obtained for damping coefficients that are only a few percent of the natural decay rate of processes of interest, such as the velocity autocorrelation function. Two new multiple time stepping integrators, Langevin Molly (LM) and Brünger-Brooks-Karplus-Molly (BBK-M), are introduced in this paper. Both use the mollified impulse method for the Newtonian term. LM uses a discretization of the Langevin equation that is exact for the constant force, and BBK-M uses the popular Brünger-Brooks-Karplus integrator (BBK). These integrators, along with an extrapolative method called LN, are evaluated across a wide range of damping coefficient values. When large damping coefficients are used, as one would for the implicit modeling of solvent molecules, the method LN is superior, with LM closely following. However, with mild damping of 0.2 ps-1, LM produces the best results, allowing long time steps of 14 fs in simulations containing explicitly modeled flexible water. With BBK-M and the same damping coefficient, time steps of 12 fs are possible for the same system. Similar results are obtained for a solvated protein-DNA simulation of estrogen receptor ER with estrogen response element ERE. A parallel version of BBK-M runs nearly three times faster than the Verlet-I/r-RESPA (reversible reference system propagator algorithm) when using the largest stable time step on each one, and it also parallelizes well. The computation of diffusion coefficients for flexible water and ER/ERE shows that when mild damping of up to 0.2 ps-1 is used the dynamics are not significantly distorted.

  2. Thermodynamic restrictions on the constitutive equations of electromagnetic theory

    NASA Technical Reports Server (NTRS)

    Coleman, B. D.; Dill, E. H.

    1971-01-01

    Thermodynamics second law restrictions on constitutive equations of electromagnetic theory for nonlinear materials with long-range gradually fading memory, considering dissipation principle consequences

  3. Heavy quark diffusion with relativistic Langevin dynamics in the quark-gluon fluid

    NASA Astrophysics Data System (ADS)

    Akamatsu, Yukinao; Hatsuda, Tetsuo; Hirano, Tetsufumi

    2009-05-01

    The relativistic diffusion process of heavy quarks is formulated on the basis of the relativistic Langevin equation in Itô discretization scheme. The drag force inside the quark-gluon plasma (QGP) is parametrized according to the formula for the strongly coupled plasma obtained by the anti-de-Sitter space/conformal field theory (AdS/CFT) correspondence. The diffusion dynamics of charm and bottom quarks in QGP is described by combining the Langevin simulation under the background matter described by the relativistic hydrodynamics. Theoretical calculations of the nuclear modification factor RAA and the elliptic flow v2 for the single electrons from the charm and bottom decays are compared with the experimental data from the relativistic heavy-ion collisions. The RAA for electrons with large transverse momentum (pT>3 GeV) indicates that the drag force from the QGP is as strong as the AdS/CFT prediction.

  4. Langevin Dynamics of Heavy Quarks in 5D Holographic QCD models

    SciTech Connect

    Nitti, Francesco

    2011-05-23

    I discuss the holographic approach to the Langevin equation describing the motion of a heavy quark propagating through the deconfined Quark-Gluon Plasma (QGP). The Langevin diffusion coefficients are directly related to the jet quenching parameter, which enters in the reconstruction of RHIC events involving heavy probes. After a brief review of the Langevin equation, I discuss the calculation of the Langevin coefficients in 5-dimensional holographic duals. Finally, I discuss the results for the jet quenching parameter in a phenomenological holographic QCD model.

  5. On extremals of the entropy production by ‘Langevin-Kramers’ dynamics

    NASA Astrophysics Data System (ADS)

    Muratore-Ginanneschi, Paolo

    2014-05-01

    We refer as ‘Langevin-Kramers’ dynamics to a class of stochastic differential systems exhibiting a degenerate ‘metriplectic’ structure. This means that the drift field can be decomposed into a symplectic and a gradient-like component with respect to a pseudo-metric tensor associated with random fluctuations affecting increments of only a sub-set of the degrees of freedom. Systems in this class are often encountered in applications as elementary models of Hamiltonian dynamics in a heat bath eventually relaxing to a Boltzmann steady state. Entropy production control in Langevin-Kramers models differs from the now well-understood case of Langevin-Smoluchowski dynamics for two reasons. First, the definition of entropy production stemming from fluctuation theorems specifies a cost functional which does not act coercively on all degrees of freedom of control protocols. Second, the presence of a symplectic structure imposes a non-local constraint on the class of admissible controls. Using Pontryagin control theory and restricting the attention to additive noise, we show that smooth protocols attaining extremal values of the entropy production appear generically in continuous parametric families as a consequence of a trade-off between smoothness of the admissible protocols and non-coercivity of the cost functional. Uniqueness is, however, always recovered in the over-damped limit as extremal equations reduce at leading order to the Monge-Ampère-Kantorovich optimal mass-transport equations.

  6. THE BERNOULLI EQUATION AND COMPRESSIBLE FLOW THEORIES

    EPA Science Inventory

    The incompressible Bernoulli equation is an analytical relationship between pressure, kinetic energy, and potential energy. As perhaps the simplest and most useful statement for describing laminar flow, it buttresses numerous incompressible flow models that have been developed ...

  7. Behavioral Momentum Theory: Equations and Applications

    ERIC Educational Resources Information Center

    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…

  8. Quasilinear theory of the 2D euler equation

    PubMed

    Chavanis

    2000-06-12

    We develop a quasilinear theory of the 2D Euler equation and derive an integrodifferential equation for the evolution of the coarse-grained vorticity omega;(r,t). This equation respects all of the invariance properties of the Euler equation and conserves angular momentum in a circular domain and linear impulse in a channel. We show under which hypothesis we can derive an H theorem for the Fermi-Dirac entropy and make the connection with statistical theories of 2D turbulence. PMID:10990982

  9. Variance Reduction Using Nonreversible Langevin Samplers

    NASA Astrophysics Data System (ADS)

    Duncan, A. B.; Lelièvre, T.; Pavliotis, G. A.

    2016-03-01

    A standard approach to computing expectations with respect to a given target measure is to introduce an overdamped Langevin equation which is reversible with respect to the target distribution, and to approximate the expectation by a time-averaging estimator. As has been noted in recent papers [30, 37, 61, 72], introducing an appropriately chosen nonreversible component to the dynamics is beneficial, both in terms of reducing the asymptotic variance and of speeding up convergence to the target distribution. In this paper we present a detailed study of the dependence of the asymptotic variance on the deviation from reversibility. Our theoretical findings are supported by numerical simulations.

  10. Extended Jarzynski equality in general Langevin system

    NASA Astrophysics Data System (ADS)

    Sughiyama, Yuki; Ohzeki, Masayuki

    2011-01-01

    The Speck-Seifert equality and the Hatano-Sasa equality are known to be bases to construct stationary state thermodynamics. The well known nonequilibrium relations, the Jarzynski equality and the fluctuation theorem, share the mathematical structure with the above equalities. This hidden common property motivates us to extend the Jarzynski equality to a relation applicable in the generalized dynamical system. As a result, we find several equalities which are able to be established in this generalized system described by the Langevin equation. These results easily reproduce the Speck-Seifert equality and the Hatano-Sasa equality. We hope that our formulation gives a new insight on nonequilibrium statistical physics.

  11. Variance Reduction Using Nonreversible Langevin Samplers

    NASA Astrophysics Data System (ADS)

    Duncan, A. B.; Lelièvre, T.; Pavliotis, G. A.

    2016-05-01

    A standard approach to computing expectations with respect to a given target measure is to introduce an overdamped Langevin equation which is reversible with respect to the target distribution, and to approximate the expectation by a time-averaging estimator. As has been noted in recent papers [30, 37, 61, 72], introducing an appropriately chosen nonreversible component to the dynamics is beneficial, both in terms of reducing the asymptotic variance and of speeding up convergence to the target distribution. In this paper we present a detailed study of the dependence of the asymptotic variance on the deviation from reversibility. Our theoretical findings are supported by numerical simulations.

  12. Item Response Theory Equating Using Bayesian Informative Priors.

    ERIC Educational Resources Information Center

    de la Torre, Jimmy; Patz, Richard J.

    This paper seeks to extend the application of Markov chain Monte Carlo (MCMC) methods in item response theory (IRT) to include the estimation of equating relationships along with the estimation of test item parameters. A method is proposed that incorporates estimation of the equating relationship in the item calibration phase. Item parameters from…

  13. Theory of relativistic Brownian motion: the (1+1)-dimensional case.

    PubMed

    Dunkel, Jörn; Hänggi, Peter

    2005-01-01

    We construct a theory for the (1+1)-dimensional Brownian motion in a viscous medium, which is (i) consistent with Einstein's theory of special relativity and (ii) reduces to the standard Brownian motion in the Newtonian limit case. In the first part of this work the classical Langevin equations of motion, governing the nonrelativistic dynamics of a free Brownian particle in the presence of a heat bath (white noise), are generalized in the framework of special relativity. Subsequently, the corresponding relativistic Langevin equations are discussed in the context of the generalized Ito (prepoint discretization rule) versus the Stratonovich (midpoint discretization rule) dilemma: It is found that the relativistic Langevin equation in the Hänggi-Klimontovich interpretation (with the postpoint discretization rule) is the only one that yields agreement with the relativistic Maxwell distribution. Numerical results for the relativistic Langevin equation of a free Brownian particle are presented. PMID:15697675

  14. Filtration theory using computer simulations

    SciTech Connect

    Bergman, W.; Corey, I.

    1997-01-01

    We have used commercially available fluid dynamics codes based on Navier-Stokes theory and the Langevin particle equation of motion to compute the particle capture efficiency and pressure drop through selected two- and three- dimensional fiber arrays. The approach we used was to first compute the air velocity vector field throughout a defined region containing the fiber matrix. The particle capture in the fiber matrix is then computed by superimposing the Langevin particle equation of motion over the flow velocity field. Using the Langevin equation combines the particle Brownian motion, inertia and interception mechanisms in a single equation. In contrast, most previous investigations treat the different capture mechanisms separately. We have computed the particle capture efficiency and the pressure drop through one, 2-D and two, 3-D fiber matrix elements.

  15. Accurate Langevin approaches to simulate Markovian channel dynamics

    NASA Astrophysics Data System (ADS)

    Huang, Yandong; Rüdiger, Sten; Shuai, Jianwei

    2015-12-01

    The stochasticity of ion-channels dynamic is significant for physiological processes on neuronal cell membranes. Microscopic simulations of the ion-channel gating with Markov chains can be considered to be an accurate standard. However, such Markovian simulations are computationally demanding for membrane areas of physiologically relevant sizes, which makes the noise-approximating or Langevin equation methods advantageous in many cases. In this review, we discuss the Langevin-like approaches, including the channel-based and simplified subunit-based stochastic differential equations proposed by Fox and Lu, and the effective Langevin approaches in which colored noise is added to deterministic differential equations. In the framework of Fox and Lu’s classical models, several variants of numerical algorithms, which have been recently developed to improve accuracy as well as efficiency, are also discussed. Through the comparison of different simulation algorithms of ion-channel noise with the standard Markovian simulation, we aim to reveal the extent to which the existing Langevin-like methods approximate results using Markovian methods. Open questions for future studies are also discussed.

  16. Accurate Langevin approaches to simulate Markovian channel dynamics.

    PubMed

    Huang, Yandong; Rüdiger, Sten; Shuai, Jianwei

    2015-12-01

    The stochasticity of ion-channels dynamic is significant for physiological processes on neuronal cell membranes. Microscopic simulations of the ion-channel gating with Markov chains can be considered to be an accurate standard. However, such Markovian simulations are computationally demanding for membrane areas of physiologically relevant sizes, which makes the noise-approximating or Langevin equation methods advantageous in many cases. In this review, we discuss the Langevin-like approaches, including the channel-based and simplified subunit-based stochastic differential equations proposed by Fox and Lu, and the effective Langevin approaches in which colored noise is added to deterministic differential equations. In the framework of Fox and Lu's classical models, several variants of numerical algorithms, which have been recently developed to improve accuracy as well as efficiency, are also discussed. Through the comparison of different simulation algorithms of ion-channel noise with the standard Markovian simulation, we aim to reveal the extent to which the existing Langevin-like methods approximate results using Markovian methods. Open questions for future studies are also discussed. PMID:26403205

  17. Einstein equations and MOND theory from Debye entropic gravity

    NASA Astrophysics Data System (ADS)

    Sheykhi, A.; Rezazadeh Sarab, K.

    2012-10-01

    Verlinde's proposal on the entropic origin of gravity is based strongly on the assumption that the equipartition law of energy holds on the holographic screen induced by the mass distribution of the system. However, from the theory of statistical mechanics we know that the equipartition law of energy does not hold in the limit of very low temperature. Inspired by the Debye model for the equipartition law of energy in statistical thermodynamics and adopting the viewpoint that gravitational systems can be regarded as a thermodynamical system, we modify Einstein field equations. We also perform the study for Poisson equation and modified Newtonian dynamics (MOND). Interestingly enough, we find that the origin of the MOND theory can be understood from Debye entropic gravity perspective. Thus our study may fill in the gap existing in the literature understanding the theoretical origin of MOND theory. In the limit of high temperature our results reduce to their respective standard gravitational equations.

  18. Experimenting with Langevin lattice QCD

    SciTech Connect

    Gavai, R.V.; Potvin, J.; Sanielevici, S.

    1987-05-01

    We report on the status of our investigations of the effects of systematic errors upon the practical merits of Langevin updating in full lattice QCD. We formulate some rules for the safe use of this updating procedure and some observations on problems which may be common to all approximate fermion algorithms.

  19. Equation of State and Integral Equation Theory for Hard Sphere and Hard-Sphere Chain Fluids.

    NASA Astrophysics Data System (ADS)

    Chang, Jaeeon

    The development of an accurate equation of state based on molecular thermodynamics for simple and complex fluids is important to chemical process design. In this dissertation we study the thermodynamic and intermolecular structural properties of hard sphere and hard-sphere chain fluids. These are theoretically challenging problems, the solution of which are useful for perturbation theory of more realistic potential models. We obtain a real expression for the radial distribution function of the hard sphere fluid up to the third shell by transforming Baxter's integral equation into a recursive differential equation. With this expression we develop a completely analytic perturbation equation of state for the square-well fluid to second order. This equation of state is used to predict the critical properties and vapor -liquid equilibria of square-well fluids of variable well width, and also to predict the thermodynamic behavior of real fluids, including neon, argon, and methane. We next develop a modified version of the thermodynamic perturbation theory, referred to as TPT-dimer theory, for the hard-sphere chain fluid by incorporating intermolecular structural information for the diatomic fluid. To test this theory, we performed Monte Carlo simulations for a bulk hard-sphere chain fluid, and obtained the compressibility factor using Nezbeda's pressure equation. When compared with the simulation results obtained in this research, the TPT-dimer equations of state are found to be accurate both at low and high densities. The correlation functions of homonuclear hard -sphere chain fluids are studied using the Wertheim integral equation theory for associating fluids and the Monte Carlo simulation method. In the Wertheim theory such a chain molecule is described by associating hard spheres with two independent attraction sites. The OZ-like equation for this system is analytically solved using the polymer -PY closure and the single bonding approximation, and we obtain accurate predictions for both the inter- and overall correlation functions for chains up to 16-mers. The TPT -dimer and Wertheim integral equation theories are generalized to mixtures of homonuclear hard-sphere chain fluids. From comparison with the computer simulation results for several mixtures, those theories are found to be very accurate tools to estimate the pressure and correlation functions of hard-sphere chain mixtures.

  20. Quantization conditions and functional equations in ABJ(M) theories

    NASA Astrophysics Data System (ADS)

    Grassi, Alba; Hatsuda, Yasuyuki; Mariño, Marcos

    2016-03-01

    The partition function of ABJ(M) theories on the three-sphere can be regarded as the canonical partition function of an ideal Fermi gas with a non-trivial Hamiltonian. We propose an exact expression for the spectral determinant of this Hamiltonian, which generalizes recent results obtained in the maximally supersymmetric case. As a consequence, we find an exact WKB quantization condition determining the spectrum which is in agreement with numerical results. In addition, we investigate the factorization properties and functional equations for our conjectured spectral determinants. These functional equations relate the spectral determinants of ABJ theories to consecutive ranks of gauge groups but the same Chern-Simons coupling.

  1. Control theory based airfoil design using the Euler equations

    NASA Technical Reports Server (NTRS)

    Jameson, Antony; Reuther, James

    1994-01-01

    This paper describes the implementation of optimization techniques based on control theory for airfoil design. In our previous work it was shown that control theory could be employed to devise effective optimization procedures for two-dimensional profiles by using the potential flow equation with either a conformal mapping or a general coordinate system. The goal of our present work is to extend the development to treat the Euler equations in two-dimensions by procedures that can readily be generalized to treat complex shapes in three-dimensions. Therefore, we have developed methods which can address airfoil design through either an analytic mapping or an arbitrary grid perturbation method applied to a finite volume discretization of the Euler equations. Here the control law serves to provide computationally inexpensive gradient information to a standard numerical optimization method. Results are presented for both the inverse problem and drag minimization problem.

  2. Theoretische Modellierung granularer Stroeme in duennen Roehren mit Langevin-Gleichungen

    NASA Astrophysics Data System (ADS)

    Riethmueller, T. L.

    2008-12-01

    This is the final version of the author's diploma thesis written at the Humboldt University of Berlin in 1995. The topic is the flow of granular material in narrow vertical pipes, driven by the gravity, that is described by Langevin equations. Neglecting the interactions, we can solve the resulting Fokker-Planck equation for the homogeneous case. The consideration of inelastic collisions leads to a Boltzmann equation. Assuming local equilibrium, the hydrodynamic equations lead to the extension of the Langevin equation formalism for the inhomogeneous case. For certain parameter ranges, our formalism can also be used to describe traffic flows. We applied stability analyses to the hydrodynamic equations and found critical densities for the occurrence of particle clustering. We used numerical simulations of the Langevin equations to verify our homogeneous solution as well as the critical densities.

  3. The Kelvin equation and self-consistent nucleation theory

    SciTech Connect

    Wilemski, G.

    1995-07-15

    Issues of self-consistency are reviewed for several unary equilibrium size distributions based on the capillarity approximation. Some apparent difficulties of interpretation are resolved. In terms of the kinetic approach to nucleation theory, the influence of self-consistency on the nucleation rate is shown to arise entirely from differences in the dimer evaporation rates for nearly all versions of classical theory. The nucleation rate behavior of the Kelvin model is explored. In this model, the Kelvin equation is used to prescribe all cluster evaporation rates. Nucleation rates predicted by the Kelvin model are quantitatively similar to those of the self-consistent classical (SCC) theory, but not to other simple versions of the classical theory. This behavior arises entirely from the relatively close coincidence of the SCC and Kelvin dimer evaporation rates. This means that, for the distribution-based versions of classical theory, the SCC model is the closest analogue of the Kelvin model. Because the Kelvin equation is fundamentally inadequate for very small clusters, the close relationship between the Kelvin and SCC formulations indicates that both are equally lacking in fundamental justification. The Kelvin model may, however, have some pragmatic utility, and a simple analytical rate expression is also derived for it to simplify the calculation of nucleation rates for this model. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

  4. Langevin dynamics neglecting detailed balance condition.

    PubMed

    Ohzeki, Masayuki; Ichiki, Akihisa

    2015-07-01

    An improved method for driving a system into a desired distribution, for example, the Gibbs-Boltzmann distribution, is proposed, which makes use of an artificial relaxation process. The standard techniques for achieving the Gibbs-Boltzmann distribution involve numerical simulations under the detailed balance condition. In contrast, in the present study we formulate the Langevin dynamics, for which the corresponding Fokker-Planck operator includes an asymmetric component violating the detailed balance condition. This leads to shifts in the eigenvalues and results in the acceleration of the relaxation toward the steady state. The numerical implementation demonstrates faster convergence and shorter correlation time, and the technique of biased event sampling, Nemoto-Sasa theory, further highlights the efficacy of our method. PMID:26274123

  5. Langevin dynamics neglecting detailed balance condition

    NASA Astrophysics Data System (ADS)

    Ohzeki, Masayuki; Ichiki, Akihisa

    2015-07-01

    An improved method for driving a system into a desired distribution, for example, the Gibbs-Boltzmann distribution, is proposed, which makes use of an artificial relaxation process. The standard techniques for achieving the Gibbs-Boltzmann distribution involve numerical simulations under the detailed balance condition. In contrast, in the present study we formulate the Langevin dynamics, for which the corresponding Fokker-Planck operator includes an asymmetric component violating the detailed balance condition. This leads to shifts in the eigenvalues and results in the acceleration of the relaxation toward the steady state. The numerical implementation demonstrates faster convergence and shorter correlation time, and the technique of biased event sampling, Nemoto-Sasa theory, further highlights the efficacy of our method.

  6. Parquet Equations for Numerical Self-Consistent Theory

    NASA Astrophysics Data System (ADS)

    Bickers, N. E.

    In recent years increases in computational power have provided new motivation for the study of self-consistent-field theories for interacting electrons. In this set of notes, the so-called parquet equations for electron systems are derived pedagogically. The principal advantages of the parquet approach are outlined, and its relationship to simpler self-consistent-field methods, including the Baym-Kadanoff technique, is discussed in detail.

  7. Theory of a ring laser. [electromagnetic field and wave equations

    NASA Technical Reports Server (NTRS)

    Menegozzi, L. N.; Lamb, W. E., Jr.

    1973-01-01

    Development of a systematic formulation of the theory of a ring laser which is based on first principles and uses a well-known model for laser operation. A simple physical derivation of the electromagnetic field equations for a noninertial reference frame in uniform rotation is presented, and an attempt is made to clarify the nature of the Fox-Li modes for an open polygonal resonator. The polarization of the active medium is obtained by using a Fourier-series method which permits the formulation of a strong-signal theory, and solutions are given in terms of continued fractions. It is shown that when such a continued fraction is expanded to third order in the fields, the familiar small-signal ring-laser theory is obtained.

  8. General dynamical density functional theory for classical fluids.

    PubMed

    Goddard, Benjamin D; Nold, Andreas; Savva, Nikos; Pavliotis, Grigorios A; Kalliadasis, Serafim

    2012-09-21

    We study the dynamics of a colloidal fluid including inertia and hydrodynamic interactions, two effects which strongly influence the nonequilibrium properties of the system. We derive a general dynamical density functional theory which shows very good agreement with full Langevin dynamics. In suitable limits, we recover existing dynamical density functional theories and a Navier-Stokes-like equation with additional nonlocal terms. PMID:23005931

  9. Heavy quark diffusion with relativistic Langevin dynamics in the quark-gluon fluid

    SciTech Connect

    Akamatsu, Yukinao; Hatsuda, Tetsuo; Hirano, Tetsufumi

    2009-05-15

    The relativistic diffusion process of heavy quarks is formulated on the basis of the relativistic Langevin equation in Ito discretization scheme. The drag force inside the quark-gluon plasma (QGP) is parametrized according to the formula for the strongly coupled plasma obtained by the anti-de-Sitter space/conformal field theory (AdS/CFT) correspondence. The diffusion dynamics of charm and bottom quarks in QGP is described by combining the Langevin simulation under the background matter described by the relativistic hydrodynamics. Theoretical calculations of the nuclear modification factor R{sub AA} and the elliptic flow v{sub 2} for the single electrons from the charm and bottom decays are compared with the experimental data from the relativistic heavy-ion collisions. The R{sub AA} for electrons with large transverse momentum (p{sub T}>3 GeV) indicates that the drag force from the QGP is as strong as the AdS/CFT prediction.

  10. Integrals and integral equations in linearized wing theory

    NASA Technical Reports Server (NTRS)

    Lomax, Harvard; Heaslet, Max A; Fuller, Franklyn B

    1951-01-01

    The formulas of subsonic and supersonic wing theory for source, doublet, and vortex distributions are reviewed and a systematic presentation is provided which relates these distributions to the pressure and to the vertical induced velocity in the plane of the wing. It is shown that care must be used in treating the singularities involved in the analysis and that the order of integration is not always reversible. Concepts suggested by the irreversibility of order of integration are shown to be useful in the inversion of singular integral equations when operational techniques are used. A number of examples are given to illustrate the methods presented, attention being directed to supersonic flight speed.

  11. Langevin dynamics for vector variables driven by multiplicative white noise: A functional formalism.

    PubMed

    Moreno, Miguel Vera; Arenas, Zochil González; Barci, Daniel G

    2015-04-01

    We discuss general multidimensional stochastic processes driven by a system of Langevin equations with multiplicative white noise. In particular, we address the problem of how time reversal diffusion processes are affected by the variety of conventions available to deal with stochastic integrals. We present a functional formalism to build up the generating functional of correlation functions without any type of discretization of the Langevin equations at any intermediate step. The generating functional is characterized by a functional integration over two sets of commuting variables, as well as Grassmann variables. In this representation, time reversal transformation became a linear transformation in the extended variables, simplifying in this way the complexity introduced by the mixture of prescriptions and the associated calculus rules. The stochastic calculus is codified in our formalism in the structure of the Grassmann algebra. We study some examples such as higher order derivative Langevin equations and the functional representation of the micromagnetic stochastic Landau-Lifshitz-Gilbert equation. PMID:25974436

  12. Langevin dynamics for vector variables driven by multiplicative white noise: A functional formalism

    NASA Astrophysics Data System (ADS)

    Moreno, Miguel Vera; Arenas, Zochil González; Barci, Daniel G.

    2015-04-01

    We discuss general multidimensional stochastic processes driven by a system of Langevin equations with multiplicative white noise. In particular, we address the problem of how time reversal diffusion processes are affected by the variety of conventions available to deal with stochastic integrals. We present a functional formalism to build up the generating functional of correlation functions without any type of discretization of the Langevin equations at any intermediate step. The generating functional is characterized by a functional integration over two sets of commuting variables, as well as Grassmann variables. In this representation, time reversal transformation became a linear transformation in the extended variables, simplifying in this way the complexity introduced by the mixture of prescriptions and the associated calculus rules. The stochastic calculus is codified in our formalism in the structure of the Grassmann algebra. We study some examples such as higher order derivative Langevin equations and the functional representation of the micromagnetic stochastic Landau-Lifshitz-Gilbert equation.

  13. The Small-Mass Limit for Langevin Dynamics with Unbounded Coefficients and Positive Friction

    NASA Astrophysics Data System (ADS)

    Herzog, David P.; Hottovy, Scott; Volpe, Giovanni

    2016-05-01

    A class of Langevin stochastic differential equations is shown to converge in the small-mass limit under very weak assumptions on the coefficients defining the equation. The convergence result is applied to three physically realizable examples where the coefficients defining the Langevin equation for these examples grow unboundedly either at a boundary, such as a wall, and/or at the point at infinity. This unboundedness violates the assumptions of previous limit theorems in the literature. The main result of this paper proves convergence for such examples.

  14. Combined Néel and Brown rotational Langevin dynamics in magnetic particle imaging, sensing, and therapy

    NASA Astrophysics Data System (ADS)

    Reeves, Daniel B.; Weaver, John B.

    2015-11-01

    Magnetic nanoparticles have been studied intensely because of their possible uses in biomedical applications. Biosensing using the rotational freedom of particles has been used to detect biomarkers for cancer, hyperthermia therapy has been used to treat tumors, and magnetic particle imaging is a promising new imaging modality that can spatially resolve the concentration of nanoparticles. There are two mechanisms by which the magnetization of a nanoparticle can rotate, a fact that poses a challenge for applications that rely on precisely one mechanism. The challenge is exacerbated by the high sensitivity of the dominant mechanism to applied fields. Here, we demonstrate stochastic Langevin equation simulations for the combined rotation in magnetic nanoparticles exposed to oscillating applied fields typical to these applications to both highlight the existing relevant theory and quantify which mechanism should occur in various parameter ranges.

  15. Combined Néel and Brown rotational Langevin dynamics in magnetic particle imaging, sensing, and therapy

    SciTech Connect

    Reeves, Daniel B.; Weaver, John B.

    2015-11-30

    Magnetic nanoparticles have been studied intensely because of their possible uses in biomedical applications. Biosensing using the rotational freedom of particles has been used to detect biomarkers for cancer, hyperthermia therapy has been used to treat tumors, and magnetic particle imaging is a promising new imaging modality that can spatially resolve the concentration of nanoparticles. There are two mechanisms by which the magnetization of a nanoparticle can rotate, a fact that poses a challenge for applications that rely on precisely one mechanism. The challenge is exacerbated by the high sensitivity of the dominant mechanism to applied fields. Here, we demonstrate stochastic Langevin equation simulations for the combined rotation in magnetic nanoparticles exposed to oscillating applied fields typical to these applications to both highlight the existing relevant theory and quantify which mechanism should occur in various parameter ranges.

  16. Classical irregular block, = 2 pure gauge theory and Mathieu equation

    NASA Astrophysics Data System (ADS)

    Piątek, Marcin; Pietrykowski, Artur R.

    2014-12-01

    Combining the semiclassical/Nekrasov-Shatashvili limit of the AGT conjecture and the Bethe/gauge correspondence results in a triple correspondence which identifies classical conformal blocks with twisted superpotentials and then with Yang-Yang functions. In this paper the triple correspondence is studied in the simplest, yet not completely understood case of pure SU(2) super-Yang-Mills gauge theory. A missing element of that correspondence is identified with the classical irregular block. Explicit tests provide a convincing evidence that such a function exists. In particular, it has been shown that the classical irregular block can be recovered from classical blocks on the torus and sphere in suitably defined decoupling limits of classical external conformal weights. These limits are "classical analogues" of known decoupling limits for corresponding quantum blocks. An exact correspondence between the classical irregular block and the SU(2) gauge theory twisted superpotential has been obtained as a result of another consistency check. The latter determines the spectrum of the 2-particle periodic Toda (sin-Gordon) Hamiltonian in accord with the Bethe/gauge correspondence. An analogue of this statement is found entirely within 2 d CFT. Namely, considering the classical limit of the null vector decoupling equation for the degenerate irregular block a celebrated Mathieu's equation is obtained with an eigenvalue determined by the classical irregular block. As it has been checked this result reproduces a well known weak coupling expansion of Mathieu's eigenvalue. Finally, yet another new formulae for Mathieu's eigenvalue relating the latter to a solution of certain Bethe-like equation are found.

  17. Multiphoton-scattering theory and generalized master equations

    NASA Astrophysics Data System (ADS)

    Shi, Tao; Chang, Darrick E.; Cirac, J. Ignacio

    2015-11-01

    We develop a scattering theory to investigate the multiphoton transmission in a one-dimensional waveguide in the presence of quantum emitters. It is based on a path integral formalism, uses displacement transformations, and does not require the Markov approximation. We obtain the full time evolution of the global system, including the emitters and the photonic field. Our theory allows us to compute the transition amplitude between arbitrary initial and final states, as well as the S matrix of the asymptotic in and out states. For the case of few incident photons in the waveguide, we also rederive a generalized master equation in the Markov limit. We compare the predictions of the developed scattering theory and that with the Markov approximation. We illustrate our methods with five examples of few-photon scattering: (i) by a two-level emitter, (ii) in the Jaynes-Cummings model; (iii) by an array of two-level emitters; (iv) by a two-level emitter in the half-end waveguide; and (v) by an array of atoms coupled to Rydberg levels. In the first two, we show the application of the scattering theory in the photon scattering by a single emitter, and examine the correctness of our theory with the well-known results. In the third example, we analyze the condition of the Markov approximation for the photon scattering in the array of emitters. In the fourth one, we show how a quantum emitter can generate entanglement of outgoing photons. Finally, we highlight the interplay between the phenomenon of electromagnetic-induced transparency and the Rydberg interaction, and show how this results in a rich variety of possibilities in the quantum statistics of the scattering photons.

  18. Fluctuation theory of starlight polarization

    SciTech Connect

    Nee, S.F.

    1980-04-15

    The average and the variance of absolute polarization of starlight are calculated as a function of distance based on the fluctuation theory of Langevin's scheme. The computed curves from the theory agree with the sample observational data. It estimates a correlation length of 225 pc and a fluctuating angle of 22./sup 0/5 for the fluctuation of interstellar magnetic field for the observation direction within 60/sup 0/equator.

  19. Fractional Langevin model of memory in financial markets.

    PubMed

    Picozzi, Sergio; West, Bruce J

    2002-10-01

    The separation of the microscopic and macroscopic time scales is necessary for the validity of ordinary statistical physics and the dynamical description embodied in the Langevin equation. When the microscopic time scale diverges, the differential equations on the macroscopic level are no longer valid and must be replaced with fractional differential equations of motion; in particular, we obtain a fractional-differential stochastic equation of motion. After decades of statistical analysis of financial time series certain "stylized facts" have emerged, including the statistics of stock price fluctuations having "fat tails" and their linear correlations in time being exceedingly short lived. On the other hand, the magnitude of these fluctuations and other such measures of market volatility possess temporal correlations that decay as an inverse power law. One explanation of this long-term memory is that it is a consequence of the time-scale separation between "microscopic" and "macroscopic" economic variables. We propose a fractional Langevin equation as a dynamical model of the observed memory in financial time series. PMID:12443270

  20. Fractional Langevin model of gait variability

    PubMed Central

    West, Bruce J; Latka, Miroslaw

    2005-01-01

    The stride interval in healthy human gait fluctuates from step to step in a random manner and scaling of the interstride interval time series motivated previous investigators to conclude that this time series is fractal. Early studies suggested that gait is a monofractal process, but more recent work indicates the time series is weakly multifractal. Herein we present additional evidence for the weakly multifractal nature of gait. We use the stride interval time series obtained from ten healthy adults walking at a normal relaxed pace for approximately fifteen minutes each as our data set. A fractional Langevin equation is constructed to model the underlying motor control system in which the order of the fractional derivative is itself a stochastic quantity. Using this model we find the fractal dimension for each of the ten data sets to be in agreement with earlier analyses. However, with the present model we are able to draw additional conclusions regarding the nature of the control system guiding walking. The analysis presented herein suggests that the observed scaling in interstride interval data may not be due to long-term memory alone, but may, in fact, be due partly to the statistics. PMID:16076394

  1. Random matrix theory and the sixth Painlevé equation

    NASA Astrophysics Data System (ADS)

    Forrester, P. J.; Witte, N. S.

    2006-09-01

    A feature of certain ensembles of random matrices is that the corresponding measure is invariant under conjugation by unitary matrices. Study of such ensembles realized by matrices with Gaussian entries leads to statistical quantities related to the eigenspectrum, such as the distribution of the largest eigenvalue, which can be expressed as multidimensional integrals or equivalently as determinants. These distributions are well known to be τ-functions for Painlevé systems, allowing for the former to be characterized as the solution of certain nonlinear equations. We consider the random matrix ensembles for which the nonlinear equation is the σ form of PVI. Known results are reviewed, as is their implication by way of series expansions for the distributions. New results are given for the boundary conditions in the neighbourhood of the fixed singularities at t = 0, 1, ∞ of σPVI displayed by a generalization of the generating function for the distributions. The structure of these expansions is related to Jimbo's general expansions for the τ-function of σPVI in the neighbourhood of its fixed singularities, and this theory is itself put in its context of the linear isomonodromy problem relating to PVI.

  2. Universal theory of dynamical chaos in nonlinear dissipative systems of differential equations

    NASA Astrophysics Data System (ADS)

    Magnitskii, Nikolai A.

    2008-03-01

    A new universal theory of dynamical chaos in nonlinear dissipative systems of differential equations including ordinary and partial, autonomous and non-autonomous differential equations and differential equations with delay arguments is presented in this paper. Four corner-stones lie in the foundation of this theory: the Feigenbaum's theory of period doubling bifurcations in one-dimensional mappings, the Sharkovskii's theory of bifurcations of cycles of an arbitrary period up to the cycle of period three in one-dimensional mappings, the Magnitskii's theory of rotor type singular points of two-dimensional non-autonomous systems of differential equations as a bridge between one-dimensional mappings and differential equations and the theory of homoclinic cascade of bifurcations of stable cycles in nonlinear differential equations. All propositions of the theory are strictly proved and illustrated by numerous analytical and computing examples.

  3. Scaling of Langevin and molecular dynamics persistence times of nonhomogeneous fluids.

    PubMed

    Olivares-Rivas, Wilmer; Colmenares, Pedro J

    2012-01-01

    The existing solution for the Langevin equation of an anisotropic fluid allowed the evaluation of the position-dependent perpendicular and parallel diffusion coefficients, using molecular dynamics data. However, the time scale of the Langevin dynamics and molecular dynamics are different and an ansatz for the persistence probability relaxation time was needed. Here we show how the solution for the average persistence probability obtained from the backward Smoluchowski-Fokker-Planck equation (SE), associated to the Langevin dynamics, scales with the corresponding molecular dynamics quantity. Our SE perpendicular persistence time is evaluated in terms of simple integrals over the equilibrium local density. When properly scaled by the perpendicular diffusion coefficient, it gives a good match with that obtained from molecular dynamics. PMID:22400522

  4. Ambient-temperature passive magnetic bearings: Theory and design equations

    SciTech Connect

    Post, R.F.; Ryutov, D.D.

    1997-12-30

    Research has been underway at the Lawrence Livermore National Laboratory to build a theoretical and experimental base for the design of ambient-temperature passive magnetic bearings for a variety of possible applications. in the approach taken the limitations imposed by Earnshaw`s theorem with respect to the stability of passive magnetic bearing systems employing axially symmetric permanent-magnet elements are overcome by employing special combinations of elements, as follows: Levitating and restoring forces are provided by combinations of permanent-magnet-excited elements chosen to provide positive stiffnesses (negative force derivatives) for selected displacements (i.e., those involving translations or angular displacement of the axis of rotation). As dictated by Eamshaw`s theorem, any bearing system thus constructed will be statically unstable for at least one of the remaining possible displacements. Stabilization against this displacement is accomplished by using periodic arrays (`Halbach arrays`) of permanent magnets to induce currents in close-packed inductively loaded circuits, thereby producing negative force derivatives stabilizing the system while in rotation. Disengaging mechanical elements stabilize the system when at rest and when below a low critical speed. The paper discusses theory and equations needed for the design of such systems.

  5. Modern integral equation techniques for quantum reactive scattering theory

    SciTech Connect

    Auerbach, S.M.

    1993-11-01

    Rigorous calculations of cross sections and rate constants for elementary gas phase chemical reactions are performed for comparison with experiment, to ensure that our picture of the chemical reaction is complete. We focus on the H/D+H{sub 2} {yields} H{sub 2}/DH + H reaction, and use the time independent integral equation technique in quantum reactive scattering theory. We examine the sensitivity of H+H{sub 2} state resolved integral cross sections {sigma}{sub v{prime}j{prime},vj}(E) for the transitions (v = 0,j = 0) to (v{prime} = 1,j{prime} = 1,3), to the difference between the Liu-Siegbahn-Truhlar-Horowitz (LSTH) and double many body expansion (DMBE) ab initio potential energy surfaces (PES). This sensitivity analysis is performed to determine the origin of a large discrepancy between experimental cross sections with sharply peaked energy dependence and theoretical ones with smooth energy dependence. We find that the LSTH and DMBE PESs give virtually identical cross sections, which lends credence to the theoretical energy dependence.

  6. Tsallis Theory, the Maximum Entropy Principle, and Evolution Equations

    NASA Astrophysics Data System (ADS)

    Plastino, A. R.

    Introduction Jaynes Maximum Entropy Principle General Thermostatistical Formalisms Time Dependent MaxEnt Time-Dependent Tsallis MaxEnt Solutions of the Nonlinear Fokker-Planck - Equation Tsallis Nonextensive Thermostatistics and the Vlasov-Poisson Equations Conclusions

  7. Generalized-master-equation theory for heavy ion collisions

    SciTech Connect

    Tripathi, R.K.; Satpathy, L.

    1980-09-01

    We apply nonequilibrium quantum statistical mechanics to the description of heavy ion collisions. Starting from the Liouville-Von Neumann equation we derive via the generalized master equation, the drift and diffusion coefficients.

  8. The theory of relaxation oscillations for Hutchinson's equation

    SciTech Connect

    Kolesov, Andrei Yu; Rozov, Nikolai Kh

    2011-06-30

    Hutchinson's equation is a scalar equation with time delay which is well known in ecology. In this paper a complete asymptotic representation is constructed for a stable relaxation cycle of this equation, in the form of series in integer powers of a certain small parameter. The techniques of asymptotic integration developed on the way are then applied to analyse the question of attractors for a system of circularly interrelated Hutchinson equations. Bibliography: 8 titles.

  9. A novel Generalized Langevin approach to bridge different timescales of relaxation in Protein Dynamics

    NASA Astrophysics Data System (ADS)

    Caballero Manrique, Esther; Bray, Jenelle; Guenza, Marina

    2006-03-01

    The derivation of a Generalized Langevin Equation (GLE) for the long-time dynamics of biological systems presents several challenges as hydrogen bonding, secondary and tertiary structure, Coulombic interactions, and hydrophobic effects come into play. Here we propose a novel GLE approach where the internal friction is explicitly included in the protein dynamics, allowing the distinction between hydrophobic and hydrophilic effects. The protein is described as a linear chain of beads (centered at the alpha carbons) that are connected by harmonic springs. Input for our theory is short time (ns) molecular dynamics simulations of a single protein (or complex) in solution, in this case the bacterial signal transduction protein CheY. Effective inter-bead potentials and local friction coefficients are obtained from the simulations. A comparison of the bond autocorrelation function predicted from the theory and calculated directly from the simulation affords the test of the theory in the short timescales (ns). In the long timescales (ms), the theory is tested against experimental NMR T1 relaxation values. Our results show a remarkable agreement in both cases, indicating that our GLE correctly bridges from the short- to the long-time scale of protein dynamics.

  10. Complex Langevin simulation of chiral symmetry restoration at finite baryonic density

    NASA Astrophysics Data System (ADS)

    Ilgenfritz, Ernst-Michael

    1986-12-01

    A recently proposed effective SU(3) spin model with chiral order parameter is studied by means of the complex Langevin equation. A first-order chiral symmetry restoring and deconfining transition is observed at sufficiently low temperature at finite baryonic density. Permanent address: Sektion Physik, Karl-Marx Universität, DDR-7010 Leipzig, German Democratic Republic.

  11. Conformal Field Theory as Microscopic Dynamics of Incompressible Euler and Navier-Stokes Equations

    SciTech Connect

    Fouxon, Itzhak; Oz, Yaron

    2008-12-31

    We consider the hydrodynamics of relativistic conformal field theories at finite temperature. We show that the limit of slow motions of the ideal hydrodynamics leads to the nonrelativistic incompressible Euler equation. For viscous hydrodynamics we show that the limit of slow motions leads to the nonrelativistic incompressible Navier-Stokes equation. We explain the physical reasons for the reduction and discuss the implications. We propose that conformal field theories provide a fundamental microscopic viewpoint of the equations and the dynamics governed by them.

  12. Scaling theory for homogenization of the Maxwell equations

    NASA Astrophysics Data System (ADS)

    Vinogradov, Alexei P.

    1997-11-01

    The wide application of composite materials is a distinctive feature of modern technologies. This encourages scientists dealing with radio physics and optics, to search for new type of artificial materials. Recently such investigations have shifted in the field of materials with weak spatial dispersion: chiral, omega materials, artificial magnets, etc. By weak spatial dispersion we mean that the constitutive relations are still local but constitutive parameters depend upon a wavenumber k. It is the dependence that is responsible for non-encountered-in-nature properties of the materials such as chirality [a first order in (ka) effect] or artificial magnetism [a second order in (ka effect)]. Here a is a typical size of an inclusion. Certainly, all these effects are small enough unless there is a resonance interaction of electromagnetic wave with an inclusion. Near the resonance frequency the effects are significant and perturbation theory in (ka) fails. Nevertheless it is convenient to describe the effects in terms of orders in (ka), understanding this as a matter of classification. In spite of physical clarity of the classification the constitutive relations are treated in terms of multipole expansion. The multipoles naturally appear at field expansion in (d/R) where d is the source size and R is the distance between the source and recorder. Such an expansion is useful in 'molecular optics' approximation where d very much less than r, with r to be a mean distance between the 'molecules.' Though the 'molecular optics' ceases to be a good approximation if we deal with composites where d approximately equals r, the mean current in the right hand side of the Maxwell equations is still expressed through multipoles (see Fig. 1). Below we consider the reasons justifying this sight on things even if we are working beyond the 'molecular optics' approximation. To repel an accusation in abstract contemplation let us consider examples of the 'multipole' media. Permeable composites made of non-permeable ingredients are well known. The simplest example is a composite loaded with highly conducting spherical inclusions. Due to eddy currents there appears a magnetic moment of the inclusion and the composite exhibits properties of diamagnetic. The inclusions of more complicated structure can exhibit resonant excitation resulting in induced magnetic moment. Examples of such inclusions are open rings, dielectric spheres, helix and bi-helix. In this case depending upon the relation between the working and resonant frequencies we can observe both diamagnetism or paramagnetism. Q-medium is more smart system. As the system of identical dielectric spheres is a permeable material, the system of different in size spheres may be non-permeable. The concentrations and radii may be chosen so that one part of spheres is excited in diamagnetic mode and the other in paramagnetic. Such a system is described by its quadrupole moment (see Fig. 1). Putting quantum mechanics apart we shall consider a classical composite material. The adjective 'classical' means that the scale of inhomogeneity is large enough to describe the reply of material on electromagnetic disturbance in terms of local constitutive equations Di equals (epsilon) ((omega) ,r)Ej ji equals (sigma) ((omega) ,r)Ej where (epsilon) ((omega) ,r), (sigma) ((omega) ,r) are local permittivity and conductivity.

  13. Theory of collisional invariants for the Master kinetic equation

    NASA Astrophysics Data System (ADS)

    Tessarotto, Massimo; Cremaschini, Claudio

    2015-06-01

    The paper investigates the integral conservation properties of the Master kinetic equation, which provides an exact kinetic statistical description for the Boltzmann-Sinai classical dynamical system. It is proved that, besides the customary Boltzmann collisional invariants, this equation admits also a class of generalized collisional invariants (GCI). The result applies only when the number N and the diameter σ of hard-spheres are finite. This includes the case of dilute gases for which suitable asymptotic ordering conditions hold. However, when the Boltzmann-Grad limit is performed on the Master kinetic equation, it is shown that the existence of GCI is not permitted anymore.

  14. Statistical theory of dusty plasmas: microscopic equations and Bogolyubov-Born-Green-Kirkwood-Yvon hierarchy.

    PubMed

    Schram, P P; Sitenko, A G; Trigger, S A; Zagorodny, A G

    2001-01-01

    Basic principles of statistical theory of dusty plasmas are formulated with regard for electron and ion absorption by dust particles. Rigorous microscopic equations are introduced and employed to derive the BBGKY hierarchy and kinetic equations. The charging processes are shown to induce a considerable modification of both microscopic and kinetic equations for plasma particles and grains. In the approximation of dominant influence of charging collisions, explicit kinetic equations are derived and applied to calculate stationary distributions of grain velocities and charges. PMID:11304361

  15. Existence of a solution to an equation arising from the theory of Mean Field Games

    NASA Astrophysics Data System (ADS)

    Gangbo, Wilfrid; Święch, Andrzej

    2015-12-01

    We construct a small time strong solution to a nonlocal Hamilton-Jacobi equation (1.1) introduced in [48], the so-called master equation, originating from the theory of Mean Field Games. We discover a link between metric viscosity solutions to local Hamilton-Jacobi equations studied in [2,19,20] and solutions to (1.1). As a consequence we recover the existence of solutions to the First Order Mean Field Games equations (1.2), first proved in [48], and make a more rigorous connection between the master equation (1.1) and the Mean Field Games equations (1.2).

  16. Distribution theory for Schrödinger's integral equation

    NASA Astrophysics Data System (ADS)

    Lange, Rutger-Jan

    2015-12-01

    Much of the literature on point interactions in quantum mechanics has focused on the differential form of Schrödinger's equation. This paper, in contrast, investigates the integral form of Schrödinger's equation. While both forms are known to be equivalent for smooth potentials, this is not true for distributional potentials. Here, we assume that the potential is given by a distribution defined on the space of discontinuous test functions. First, by using Schrödinger's integral equation, we confirm a seminal result by Kurasov, which was originally obtained in the context of Schrödinger's differential equation. This hints at a possible deeper connection between both forms of the equation. We also sketch a generalisation of Kurasov's [J. Math. Anal. Appl. 201(1), 297-323 (1996)] result to hypersurfaces. Second, we derive a new closed-form solution to Schrödinger's integral equation with a delta prime potential. This potential has attracted considerable attention, including some controversy. Interestingly, the derived propagator satisfies boundary conditions that were previously derived using Schrödinger's differential equation. Third, we derive boundary conditions for "super-singular" potentials given by higher-order derivatives of the delta potential. These boundary conditions cannot be incorporated into the normal framework of self-adjoint extensions. We show that the boundary conditions depend on the energy of the solution and that probability is conserved. This paper thereby confirms several seminal results and derives some new ones. In sum, it shows that Schrödinger's integral equation is a viable tool for studying singular interactions in quantum mechanics.

  17. Distribution theory for Schrödinger’s integral equation

    SciTech Connect

    Lange, Rutger-Jan

    2015-12-15

    Much of the literature on point interactions in quantum mechanics has focused on the differential form of Schrödinger’s equation. This paper, in contrast, investigates the integral form of Schrödinger’s equation. While both forms are known to be equivalent for smooth potentials, this is not true for distributional potentials. Here, we assume that the potential is given by a distribution defined on the space of discontinuous test functions. First, by using Schrödinger’s integral equation, we confirm a seminal result by Kurasov, which was originally obtained in the context of Schrödinger’s differential equation. This hints at a possible deeper connection between both forms of the equation. We also sketch a generalisation of Kurasov’s [J. Math. Anal. Appl. 201(1), 297–323 (1996)] result to hypersurfaces. Second, we derive a new closed-form solution to Schrödinger’s integral equation with a delta prime potential. This potential has attracted considerable attention, including some controversy. Interestingly, the derived propagator satisfies boundary conditions that were previously derived using Schrödinger’s differential equation. Third, we derive boundary conditions for “super-singular” potentials given by higher-order derivatives of the delta potential. These boundary conditions cannot be incorporated into the normal framework of self-adjoint extensions. We show that the boundary conditions depend on the energy of the solution and that probability is conserved. This paper thereby confirms several seminal results and derives some new ones. In sum, it shows that Schrödinger’s integral equation is a viable tool for studying singular interactions in quantum mechanics.

  18. Quantum theory of rotational isomerism and Hill equation

    SciTech Connect

    Ugulava, A.; Toklikishvili, Z.; Chkhaidze, S.; Abramishvili, R.; Chotorlishvili, L.

    2012-06-15

    The process of rotational isomerism of linear triatomic molecules is described by the potential with two different-depth minima and one barrier between them. The corresponding quantum-mechanical equation is represented in the form that is a special case of the Hill equation. It is shown that the Hill-Schroedinger equation has a Klein's quadratic group symmetry which, in its turn, contains three invariant subgroups. The presence of these subgroups makes it possible to create a picture of energy spectrum which depends on a parameter and has many merging and branch points. The parameter-dependent energy spectrum of the Hill-Schroedinger equation, like Mathieu-characteristics, contains branch points from the left and from the right of the demarcation line. However, compared to the Mathieu-characteristics, in the Hill-Schroedinger equation spectrum the 'right' points are moved away even further for some distance that is the bigger, the bigger is the less deep well. The asymptotic wave functions of the Hill-Schroedinger equation for the energy values near the potential minimum contain two isolated sharp peaks indicating a possibility of the presence of two stable isomers. At high energy values near the potential maximum, the height of two peaks decreases, and between them there appear chaotic oscillations. This form of the wave functions corresponds to the process of isomerization.

  19. Langevin and Fokker-Planck Analyses of Inhibited Molecular Passing Processes Controlling Transport and Reactivity in Nanoporous Materials

    NASA Astrophysics Data System (ADS)

    Wang, Chi-Jen; Ackerman, David M.; Slowing, Igor I.; Evans, James W.

    2014-07-01

    Inhibited passing of reactant and product molecules within the linear pores of nanoporous catalytic materials strongly reduces reactivity. The dependence of the passing propensity P on pore radius R is analyzed utilizing Langevin dynamics to account for solvent effects. We find that P ˜(R-Rc)σ, where passing is sterically blocked for R ≤Rc, with σ below the transition state theory value. Deeper insight comes from analysis of the corresponding high-dimensional Fokker-Planck equation, which facilitates an effective small-P approximation, and dimensional reduction enabling utilization of conformal mapping ideas. We analyze passing for spherical molecules and also assess the effect of rotational degrees of freedom for elongated molecules.

  20. Approximating electronically excited states with equation-of-motion linear coupled-cluster theory.

    PubMed

    Byrd, Jason N; Rishi, Varun; Perera, Ajith; Bartlett, Rodney J

    2015-10-28

    A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order Mller-Plesset partitioning of the Hamiltonian is used to obtain the well known equation-of-motion many-body perturbation theory equations and two new equation-of-motion methods based on the linear coupled-cluster doubles and linear coupled-cluster singles and doubles wavefunctions. These new methods are benchmarked against very accurate theoretical and experimental spectra from 25 small organic molecules. It is found that the proposed methods have excellent agreement with canonical equation-of-motion coupled-cluster singles and doubles state for state orderings and relative excited state energies as well as acceptable quantitative agreement for absolute excitation energies compared with the best estimate theory and experimental spectra. PMID:26520494

  1. Cartan's equations define a topological field theory of the BF type

    NASA Astrophysics Data System (ADS)

    Cuesta, Vladimir; Montesinos, Merced

    2007-11-01

    Cartan’s first and second structure equations together with first and second Bianchi identities can be interpreted as equations of motion for the tetrad, the connection and a set of two-form fields TI and RJI. From this viewpoint, these equations define by themselves a field theory. Restricting the analysis to four-dimensional spacetimes (keeping gravity in mind), it is possible to give an action principle of the BF type from which these equations of motion are obtained. The action turns out to be equivalent to a linear combination of the Nieh-Yan, Pontrjagin, and Euler classes, and so the field theory defined by the action is topological. Once Einstein’s equations are added, the resulting theory is general relativity. Therefore, the current results show that the relationship between general relativity and topological field theories of the BF type is also present in the first-order formalism for general relativity.

  2. Dynamic field theory and equations of motion in cosmology

    SciTech Connect

    Kopeikin, Sergei M.; Petrov, Alexander N.

    2014-11-15

    We discuss a field-theoretical approach based on general-relativistic variational principle to derive the covariant field equations and hydrodynamic equations of motion of baryonic matter governed by cosmological perturbations of dark matter and dark energy. The action depends on the gravitational and matter Lagrangian. The gravitational Lagrangian depends on the metric tensor and its first and second derivatives. The matter Lagrangian includes dark matter, dark energy and the ordinary baryonic matter which plays the role of a bare perturbation. The total Lagrangian is expanded in an asymptotic Taylor series around the background cosmological manifold defined as a solution of Einstein’s equations in the form of the Friedmann–Lemaître–Robertson–Walker (FLRW) metric tensor. The small parameter of the decomposition is the magnitude of the metric tensor perturbation. Each term of the series expansion is gauge-invariant and all of them together form a basis for the successive post-Friedmannian approximations around the background metric. The approximation scheme is covariant and the asymptotic nature of the Lagrangian decomposition does not require the post-Friedmannian perturbations to be small though computationally it works the most effectively when the perturbed metric is close enough to the background FLRW metric. The temporal evolution of the background metric is governed by dark matter and dark energy and we associate the large scale inhomogeneities in these two components as those generated by the primordial cosmological perturbations with an effective matter density contrast δρ/ρ≤1. The small scale inhomogeneities are generated by the condensations of baryonic matter considered as the bare perturbations of the background manifold that admits δρ/ρ≫1. Mathematically, the large scale perturbations are given by the homogeneous solution of the linearized field equations while the small scale perturbations are described by a particular solution of these equations with the bare stress–energy tensor of the baryonic matter. We explicitly work out the covariant field equations of the successive post-Friedmannian approximations of Einstein’s equations in cosmology and derive equations of motion of large and small scale inhomogeneities of dark matter and dark energy. We apply these equations to derive the post-Friedmannian equations of motion of baryonic matter comprising stars, galaxies and their clusters.

  3. Dynamic field theory and equations of motion in cosmology

    NASA Astrophysics Data System (ADS)

    Kopeikin, Sergei M.; Petrov, Alexander N.

    2014-11-01

    We discuss a field-theoretical approach based on general-relativistic variational principle to derive the covariant field equations and hydrodynamic equations of motion of baryonic matter governed by cosmological perturbations of dark matter and dark energy. The action depends on the gravitational and matter Lagrangian. The gravitational Lagrangian depends on the metric tensor and its first and second derivatives. The matter Lagrangian includes dark matter, dark energy and the ordinary baryonic matter which plays the role of a bare perturbation. The total Lagrangian is expanded in an asymptotic Taylor series around the background cosmological manifold defined as a solution of Einstein's equations in the form of the Friedmann-Lemaître-Robertson-Walker (FLRW) metric tensor. The small parameter of the decomposition is the magnitude of the metric tensor perturbation. Each term of the series expansion is gauge-invariant and all of them together form a basis for the successive post-Friedmannian approximations around the background metric. The approximation scheme is covariant and the asymptotic nature of the Lagrangian decomposition does not require the post-Friedmannian perturbations to be small though computationally it works the most effectively when the perturbed metric is close enough to the background FLRW metric. The temporal evolution of the background metric is governed by dark matter and dark energy and we associate the large scale inhomogeneities in these two components as those generated by the primordial cosmological perturbations with an effective matter density contrast δρ / ρ ≤ 1. The small scale inhomogeneities are generated by the condensations of baryonic matter considered as the bare perturbations of the background manifold that admits δρ / ρ ≫ 1. Mathematically, the large scale perturbations are given by the homogeneous solution of the linearized field equations while the small scale perturbations are described by a particular solution of these equations with the bare stress-energy tensor of the baryonic matter. We explicitly work out the covariant field equations of the successive post-Friedmannian approximations of Einstein's equations in cosmology and derive equations of motion of large and small scale inhomogeneities of dark matter and dark energy. We apply these equations to derive the post-Friedmannian equations of motion of baryonic matter comprising stars, galaxies and their clusters.

  4. Stochastic regulator theory for a class of abstract wave equations

    NASA Technical Reports Server (NTRS)

    Balakrishnan, A. V.

    1991-01-01

    A class of steady-state stochastic regulator problems for abstract wave equations in a Hilbert space - of relevance to the problem of feedback control of large space structures using co-located controls/sensors - is studied. Both the control operator, as well as the observation operator, are finite-dimensional. As a result, the usual condition of exponential stabilizability invoked for existence of solutions to the steady-state Riccati equations is not valid. Fortunately, for the problems considered it turns out that strong stabilizability suffices. In particular, a closed form expression is obtained for the minimal (asymptotic) performance criterion as the control effort is allowed to grow without bound.

  5. Effective equations and the inverse cascade theory for Kolmogorov flows

    NASA Technical Reports Server (NTRS)

    Weinan, E.; Shu, Chi-Wang

    1992-01-01

    We study the two dimensional Kolmogorov flows in the limit as the forcing frequency goes to infinity. Direct numerical simulation indicates that the low frequency energy spectrum evolves to a universal kappa (exp -4) decay law. We derive effective equations governing the behavior of the large scale flow quantities. We then present numerical evidence that with smooth initial data, the solution to the effective equation develops a kappa (exp -4) type singularity at a finite time. This gives a convenient explanation for the kappa (exp -4) decay law exhibited by the original Kolmogorov flows.

  6. Effective equations and the inverse cascade theory for Kolmogorov flows

    NASA Technical Reports Server (NTRS)

    Weinan, E.; Shu, Chi-Wang

    1993-01-01

    We study the two-dimensional Kolmogorov flows in the limit as the forcing frequency goes to infinity. Direct numerical simulation indicates that the low frequency energy spectrum evolves to a universal kappa (exp -4) decay law. We derive effective equations governing the behavior of the large scale flow quantities. We then present numerical evidence that with smooth initial data, the solution to the effective equation develops a kappa (exp -4) type singularity at a finite time. This gives a convenient explanation for the kappa (exp -4) decay law exhibited by the original Kolmogorov flows.

  7. The nonlinear Dirac equation in Bose-Einstein condensates: superfluid fluctuations and emergent theories from relativistic linear stability equations

    NASA Astrophysics Data System (ADS)

    Haddad, L. H.; Carr, Lincoln D.

    2015-09-01

    We present the theoretical and mathematical foundations of stability analysis for a Bose-Einstein condensate (BEC) at Dirac points of a honeycomb optical lattice. The combination of s-wave scattering for bosons and lattice interaction places constraints on the mean-field description, and hence on vortex configurations in the Bloch-envelope function near the Dirac point. A full derivation of the relativistic linear stability equations (RLSE) is presented by two independent methods to ensure veracity of our results. Solutions of the RLSE are used to compute fluctuations and lifetimes of vortex solutions of the nonlinear Dirac equation, which include Anderson-Toulouse skyrmions with lifetime ? 4 s. Beyond vortex stabilities the RLSE provide insight into the character of collective superfluid excitations, which we find to encode several established theories of physics. In particular, the RLSE reduce to the Andreev equations, in the nonrelativistic and semiclassical limits, the Majorana equation, inside vortex cores, and the Dirac-Bogoliubov-de Gennes equations, when nearest-neighbor interactions are included. Furthermore, by tuning a mass gap, relative strengths of various spinor couplings, for the small and large quasiparticle momentum regimes, we obtain weak-strong Bardeen-Cooper-Schrieffer superconductivity, as well as fundamental wave equations such as Schrdinger, Dirac, Klein-Gordon, and Bogoliubov-de Gennes equations. Our results apply equally to a strongly spin-orbit coupled BEC in which the Laplacian contribution can be neglected.

  8. Item Response Theory Test Equating in Health Sciences Education

    ERIC Educational Resources Information Center

    Guilera, Georgina; Gomez, Juana

    2008-01-01

    In the context of health sciences education, and education in general, the knowledge or ability of one or several subjects in a specific area is frequently compared using different forms of a test, or by means of different instruments aimed at measuring this knowledge or ability. In such cases, test scores must be equated so that they can be…

  9. Justification of the complex Langevin method with the gauge cooling procedure

    NASA Astrophysics Data System (ADS)

    Nagata, Keitaro; Nishimura, Jun; Shimasaki, Shinji

    2016-01-01

    Recently, there has been remarkable progress in the complex Langevin method, which aims to solve the complex action problem by complexifying the dynamical variables in the original path integral. In particular, a new technique, called gauge cooling, has been introduced and the full QCD simulation at finite density has been made possible in the high-temperature (deconfined) phase or with heavy quarks. Here we provide an explicit justification of the complex Langevin method including the gauge cooling procedure. We first show that the gauge cooling can be formulated in the form of a modified complex Langevin equation involving a complexified gauge transformation, which is chosen appropriately as a function of the configuration before cooling. The probability distribution of the complexified dynamical variables is modified accordingly. However, this modification is shown not to affect the Fokker-Planck equation for the corresponding complex weight as long as observables are restricted to gauge-invariant ones. Thus we demonstrate explicitly that gauge cooling can be used as a viable technique to satisfy the convergence conditions for the complex Langevin method. We also discuss "gauge cooling" in 0D systems such as vector models or matrix models.

  10. Dissipative Relativistic Fluid Dynamics: A New Way to Derive the Equations of Motion from Kinetic Theory

    SciTech Connect

    Denicol, G. S.; Koide, T.; Rischke, D. H.

    2010-10-15

    We rederive the equations of motion of dissipative relativistic fluid dynamics from kinetic theory. In contrast with the derivation of Israel and Stewart, which considered the second moment of the Boltzmann equation to obtain equations of motion for the dissipative currents, we directly use the latter's definition. Although the equations of motion obtained via the two approaches are formally identical, the coefficients are different. We show that, for the one-dimensional scaling expansion, our method is in better agreement with the solution obtained from the Boltzmann equation.

  11. Dissipative relativistic fluid dynamics: a new way to derive the equations of motion from kinetic theory.

    PubMed

    Denicol, G S; Koide, T; Rischke, D H

    2010-10-15

    We rederive the equations of motion of dissipative relativistic fluid dynamics from kinetic theory. In contrast with the derivation of Israel and Stewart, which considered the second moment of the Boltzmann equation to obtain equations of motion for the dissipative currents, we directly use the latter's definition. Although the equations of motion obtained via the two approaches are formally identical, the coefficients are different. We show that, for the one-dimensional scaling expansion, our method is in better agreement with the solution obtained from the Boltzmann equation. PMID:21230966

  12. Three-dimensional magnetotelluric modeling using difference equations--Theory and comparisons to integral equation solutions

    SciTech Connect

    Mackie, R.L.; Madden, T.R. ); Wannamaker, P.E. . Research Inst.)

    1993-02-01

    The authors have developed an algorithm for computing the magnetotelluric response of three-dimensional (3-D) earth models. It is a difference equation algorithm that is based on the integral forms of Maxwell's equations rather than the differential forms. This formulation does not require approximating derivatives of earth properties or electromagnetic fields, as happens when using the second-order vector diffusion equation. Rather, one must determine how averages are to be computed. Side boundary values for the H fields are obtained from putting two-dimensional (2-D) slices of the model into a larger-scale 2-D model and solving for the fields at the 3-D boundary positions. To solve the 3-D system of equations, they propagate an impedance matrix, which relates all the horizontal E fields in a layer to all the horizontal H fields in that same layer, up through the earth model. Applying a plane-wave source condition and the side boundary H field values allows them to solve for the unknown fields within the model. The results of their method compare favorably with results from previously published integral equation solutions.

  13. S1-degree and global Hopf bifurcation theory of functional differential equations

    NASA Astrophysics Data System (ADS)

    Erbe, L. H.; Krawcewicz, W.; Gȩba, K.; Wu, J.

    The recently developed S1-degree and bifrucation theory are applied to provide a purely topological argument of a global Hopf bifurcation theory for functional differential equations of mixed type. In the special case where the equation is of retarded type, the established result represents an analog of Alexander and Yorke's global Hopf bifurcation theorem which has been obtained by Chow, Fiedler, Mallet-Paret, and Nussbaum, using different approaches.

  14. Observed Score and True Score Equating Procedures for Multidimensional Item Response Theory

    ERIC Educational Resources Information Center

    Brossman, Bradley G.; Lee, Won-Chan

    2013-01-01

    The purpose of this research was to develop observed score and true score equating procedures to be used in conjunction with the multidimensional item response theory (MIRT) framework. Three equating procedures--two observed score procedures and one true score procedure--were created and described in detail. One observed score procedure was…

  15. Fundamental equations of a mixture of gas and small spherical solid particles from simple kinetic theory.

    NASA Technical Reports Server (NTRS)

    Pai, S. I.

    1973-01-01

    The fundamental equations of a mixture of a gas and pseudofluid of small spherical solid particles are derived from the Boltzmann equation of two-fluid theory. The distribution function of the gas molecules is defined in the same manner as in the ordinary kinetic theory of gases, but the distribution function for the solid particles is different from that of the gas molecules, because it is necessary to take into account the different size and physical properties of solid particles. In the proposed simple kinetic theory, two additional parameters are introduced: one is the radius of the spheres and the other is the instantaneous temperature of the solid particles in the distribution of the solid particles. The Boltzmann equation for each species of the mixture is formally written, and the transfer equations of these Boltzmann equations are derived and compared to the well-known fundamental equations of the mixture of a gas and small solid particles from continuum theory. The equations obtained reveal some insight into various terms in the fundamental equations. For instance, the partial pressure of the pseudofluid of solid particles is not negligible if the volume fraction of solid particles is not negligible as in the case of lunar ash flow.

  16. Sampling the isothermal-isobaric ensemble by Langevin dynamics

    NASA Astrophysics Data System (ADS)

    Gao, Xingyu; Fang, Jun; Wang, Han

    2016-03-01

    We present a new method of conducting fully flexible-cell molecular dynamics simulation in isothermal-isobaric ensemble based on Langevin equations of motion. The stochastic coupling to all particle and cell degrees of freedoms is introduced in a correct way, in the sense that the stationary configurational distribution is proved to be consistent with that of the isothermal-isobaric ensemble. In order to apply the proposed method in computer simulations, a second order symmetric numerical integration scheme is developed by Trotter's splitting of the single-step propagator. Moreover, a practical guide of choosing working parameters is suggested for user specified thermo- and baro-coupling time scales. The method and software implementation are carefully validated by a numerical example.

  17. Sampling the isothermal-isobaric ensemble by Langevin dynamics.

    PubMed

    Gao, Xingyu; Fang, Jun; Wang, Han

    2016-03-28

    We present a new method of conducting fully flexible-cell molecular dynamics simulation in isothermal-isobaric ensemble based on Langevin equations of motion. The stochastic coupling to all particle and cell degrees of freedoms is introduced in a correct way, in the sense that the stationary configurational distribution is proved to be consistent with that of the isothermal-isobaric ensemble. In order to apply the proposed method in computer simulations, a second order symmetric numerical integration scheme is developed by Trotter's splitting of the single-step propagator. Moreover, a practical guide of choosing working parameters is suggested for user specified thermo- and baro-coupling time scales. The method and software implementation are carefully validated by a numerical example. PMID:27036433

  18. Langevin Dynamics Deciphers the Motility Pattern of Swimming Parasites

    NASA Astrophysics Data System (ADS)

    Zaburdaev, Vasily; Uppaluri, Sravanti; Pfohl, Thomas; Engstler, Markus; Friedrich, Rudolf; Stark, Holger

    2011-05-01

    The parasite African trypanosome swims in the bloodstream of mammals and causes the highly dangerous human sleeping sickness. Cell motility is essential for the parasite’s survival within the mammalian host. We present an analysis of the random-walk pattern of a swimming trypanosome. From experimental time-autocorrelation functions for the direction of motion we identify two relaxation times that differ by an order of magnitude. They originate from the rapid deformations of the cell body and a slower rotational diffusion of the average swimming direction. Velocity fluctuations are athermal and increase for faster cells whose trajectories are also straighter. We demonstrate that such a complex dynamics is captured by two decoupled Langevin equations that decipher the complex trajectory pattern by referring it to the microscopic details of cell behavior.

  19. Langevin representation of laser heating in PIC simulations

    NASA Astrophysics Data System (ADS)

    Detering, F.; Bychenkov, V. Yu.; Rozmus, W.; Sydora, R.; Capjack, C. E.

    2002-02-01

    An algorithm for inverse bremsstrahlung heating based on a Langevin equation, suitable for particle-in-cell (PIC) codes, is presented. We consider a quasi-neutral plasma with laser heating as described by inverse bremsstrahlung. This enables the inclusion of the heating without explicitly resolving the laser frequency and allows simulation of long time scale phenomena. Like and unlike particle collisions are included using a standard Monte Carlo procedure. The evolution of the distribution function in a homogeneous plasma is examined using this model and good agreement with theoretical predictions is achieved. This simulation model is a useful tool for the investigation of the evolution of the electron distribution and electron transport in inhomogeneous plasmas.

  20. Tempered fractional Feynman-Kac equation: Theory and examples

    NASA Astrophysics Data System (ADS)

    Wu, Xiaochao; Deng, Weihua; Barkai, Eli

    2016-03-01

    Functionals of Brownian and non-Brownian motions have diverse applications and attracted a lot of interest among scientists. This paper focuses on deriving the forward and backward fractional Feynman-Kac equations describing the distribution of the functionals of the space and time-tempered anomalous diffusion, belonging to the continuous time random walk class. Several examples of the functionals are explicitly treated, including the occupation time in half-space, the first passage time, the maximal displacement, the fluctuations of the occupation fraction, and the fluctuations of the time-averaged position.

  1. Langevin agglomeration of nanoparticles interacting via a central potential.

    PubMed

    Isella, Lorenzo; Drossinos, Yannis

    2010-07-01

    Nanoparticle agglomeration in a quiescent fluid is simulated by solving the Langevin equations of motion of a set of interacting monomers in the continuum regime. Monomers interact via a radial rapidly decaying intermonomer potential. The morphology of generated clusters is analyzed through their fractal dimension df and the cluster coordination number. The time evolution of the cluster fractal dimension is linked to the dynamics of two populations: small (k≤ 15) and large (k>15) clusters. At early times monomer-cluster agglomeration is the dominant agglomeration mechanism (d(f)=2.25) , whereas at late times cluster-cluster agglomeration dominates (d(f)=1.56). Clusters are found to be compact (mean coordination number of ∼5), tubular, and elongated. The local compact structure of the aggregates is attributed to the isotropy of the interaction potential, which allows rearrangement of bonded monomers, whereas the large-scale tubular structure is attributed to its relatively short attractive range. The cluster translational diffusion coefficient is determined to be inversely proportional to the cluster mass and the (per-unit-mass) friction coefficient of an isolated monomer, a consequence of the neglect of monomer shielding in a cluster. Clusters generated by unshielded Langevin equations are referred to as ideal clusters because the surface area accessible to the underlying fluid is found to be the sum of the accessible surface areas of the isolated monomers. Similarly, ideal clusters do not have, on average, a preferential orientation. The decrease in the numbers of clusters with time and a few collision kernel elements are evaluated and compared to analytical expressions. PMID:20866617

  2. Conformal field theory as microscopic dynamics of incompressible Euler and Navier-Stokes equations.

    PubMed

    Fouxon, Itzhak; Oz, Yaron

    2008-12-31

    We consider the hydrodynamics of relativistic conformal field theories at finite temperature. We show that the limit of slow motions of the ideal hydrodynamics leads to the nonrelativistic incompressible Euler equation. For viscous hydrodynamics we show that the limit of slow motions leads to the nonrelativistic incompressible Navier-Stokes equation. We explain the physical reasons for the reduction and discuss the implications. We propose that conformal field theories provide a fundamental microscopic viewpoint of the equations and the dynamics governed by them. PMID:19437634

  3. Theory of Perturbed Equilibria for Solving the Grad-Shafranov Equation

    SciTech Connect

    A. Pletzer; L.E. Zakharov

    1999-07-01

    The theory of perturbed magnetohydrodynamic equilibria is presented for different formulations of the tokamak equilibrium problem. For numerical codes, it gives an explicit Newton scheme for solving the Grad-Shafranov equation subject to different constraints. The problem of stability of axisymmetric modes is shown to be a particular case of the equilibrium perturbation theory.

  4. An Extension of IRT-Based Equating to the Dichotomous Testlet Response Theory Model

    ERIC Educational Resources Information Center

    Tao, Wei; Cao, Yi

    2016-01-01

    Current procedures for equating number-correct scores using traditional item response theory (IRT) methods assume local independence. However, when tests are constructed using testlets, one concern is the violation of the local item independence assumption. The testlet response theory (TRT) model is one way to accommodate local item dependence.…

  5. Formulation and closure of compressible turbulence equations in the light of kinetic theory

    NASA Technical Reports Server (NTRS)

    Tsuge, S.; Sagara, K.

    1976-01-01

    Fluid-dynamic moment equations, based on a kinetic hierarchy system, are derived governing the interaction between turbulent and thermal fluctuations. The kinetic theory is shown to reduce the inherent complexity of the conventional formalism of compressible turbulence theory and to minimize arbitrariness in formulating the closure condition.

  6. On p -form theories with gauge invariant second order field equations

    NASA Astrophysics Data System (ADS)

    Deffayet, Cédric; Mukohyama, Shinji; Sivanesan, Vishagan

    2016-04-01

    We explore field theories of a single p -form with equations of motions of order strictly equal to 2 and gauge invariance. We give a general method for the classification of such theories which are extensions to the p -forms of the Galileon models for scalars. Our classification scheme allows us to compute an upper bound on the number of different such theories depending on p and on the space-time dimension. We are also able to build a nontrivial Galileon-like theory for a 3-form with gauge invariance and an action which is polynomial into the derivatives of the form. This theory has gauge invariant field equations but an action which is not, like a Chern-Simons theory. Hence the recently discovered no-go theorem stating that there are no nontrivial gauge invariant vector Galileons (which we are also able here to confirm with our method) does not extend to other odd-p cases.

  7. Pure gauge configurations and solutions to fermionic superstring field theory equations of motion

    NASA Astrophysics Data System (ADS)

    Aref'eva, I. Ya; Gorbachev, R. V.; Medvedev, P. B.

    2009-07-01

    Recent results on solutions to the equation of motion of the cubic fermionic string field theory and an equivalence of nonpolynomial and cubic string field theory are discussed. To have the possibility of dealing with both GSO(+) and GSO(-) sectors in the uniform way, a matrix formulation for the NS fermionic SFT is used. In constructions of analytical solutions to open-string field theories truncated pure gauge configurations parametrized by wedge states play an essential role. The matrix form of this parametrization for NS fermionic SFT is presented. Using the cubic open superstring field theory as an example we demonstrate explicitly that for the large parameter of the perturbation expansion these truncated pure gauge configurations give divergent contributions to the equations of motion on the subspace of the wedge states. The perturbation expansion is corrected by adding extra terms that are just those necessary for the equation of motion contracted with the solution itself to be satisfied.

  8. Toward a thermodynamic theory of hydrodynamics: The Lorenz equations

    SciTech Connect

    Velarde, M.G. ); Chu, X.; Ross, J. )

    1994-02-01

    Earlier work on the thermodynamics of nonlinear systems is extended to the Lorenz model in a first attempt to apply the theory to hydrodynamics. An excess work, [Phi], related to the work necessary for displacement of the system from stationary states is defined. The excess work [Phi] is shown to have the following properties: (1) The differential of [Phi] is expressed in terms of thermodynamic functions: the energy for viscous flow and the entropy for thermal conduction when taken separately; (2) [Phi] is an extremum at all stationary states, a minimum (maximum) at stable (unstable) stationary states, and thus yields necessary and sufficient criteria for stability; (3) [Phi] describes the bifurcation from homogeneous to inhomogeneous stationary states; (4) [Phi] is a Lyapunov function with physical significance parallel to that of the Gibbs free energy change (maximum work) on relaxation to an equilibrium state; (5) [Phi] is the thermodynamic driving force'' (potential) toward stable stationary states; (6) [dot [Phi

  9. Consistency of Equations in the Second-Order Gauge-Invariant Cosmological Perturbation Theory

    NASA Astrophysics Data System (ADS)

    Nakamura, K.

    2009-06-01

    Along the general framework of the gauge-invariant perturbation theory developed in the papers [K.~Nakamura, Prog.~Theor.~Phys. 110 (2003), 723; Prog.~Theor.~Phys. 113 (2005), 481], we rederive the second-order Einstein equation on four-dimensional homogeneous isotropic background universe in a gauge-invariant manner without ignoring any mode of perturbations. We consider the perturbations both in the universe dominated by the single perfect fluid and in that dominated by the single scalar field. We also confirmed the consistency of all the equations of the second-order Einstein equation and the equations of motion for matter fields, which are derived in the paper [K.~Nakamura, arXiv:0804.3840]. This confirmation implies that all the derived equations of the second order are self-consistent and these equations are correct in this sense.

  10. Topological field theories in n-dimensional spacetimes and Cartan's equations

    SciTech Connect

    Cuesta, Vladimir; Vergara, Jose David; Montesinos, Merced; Velazquez, Mercedes

    2008-09-15

    Action principles of the BF type for diffeomorphism invariant topological field theories living in n-dimensional spacetime manifolds are presented. Their construction is inspired by Cuesta and Montesinos' recent paper where Cartan's first and second structure equations together with first and second Bianchi identities are treated as the equations of motion for a field theory. In opposition to that paper, the current approach involves also auxiliary fields and holds for arbitrary n-dimensional spacetimes. Dirac's canonical analysis for the actions is detailedly carried out in the generic case and it is shown that these action principles define topological field theories, as mentioned. The current formalism is a generic framework to construct geometric theories with local degrees of freedom by introducing additional constraints on the various fields involved that destroy the topological character of the original theory. The latter idea is implemented in two-dimensional spacetimes where gravity coupled to matter fields is constructed out, which has indeed local excitations.

  11. A theory of post-stall transients in axial compression systems. I - Development of equations

    NASA Technical Reports Server (NTRS)

    Moore, F. K.; Greitzer, E. M.

    1985-01-01

    An approximate theory is presented for post-stall transients in multistage axial compression systems. The theory leads to a set of three simultaneous nonlinear third-order partial differential equations for pressure rise, and average and disturbed values of flow coefficient, as functions of time and angle around the compressor. By a Galerkin procedure, angular dependence is averaged, and the equations become first order in time. These final equations are capable of describing the growth and possible decay of a rotating-stall cell during a compressor mass-flow transient. It is shown how rotating-stall-like and surgelike motions are coupled through these equations, and also how the instantaneous compressor pumping characteristic changes during the transient stall process.

  12. Thermodynamics and structure of a two-dimensional electrolyte by integral equation theory

    SciTech Connect

    Aupic, Jana; Urbic, Tomaz

    2014-05-14

    Monte Carlo simulations and integral equation theory were used to predict the thermodynamics and structure of a two-dimensional Coulomb fluid. We checked the possibility that integral equations reproduce Kosterlitz-Thouless and vapor-liquid phase transitions of the electrolyte and critical points. Integral equation theory results were compared to Monte Carlo data and the correctness of selected closure relations was assessed. Among selected closures hypernetted-chain approximation results matched computer simulation data best, but these equations unfortunately break down at temperatures well above the Kosterlitz-Thouless transition. The Kovalenko-Hirata closure produces results even at very low temperatures and densities, but no sign of phase transition was detected.

  13. Dual chain perturbation theory: A new equation of state for polyatomic molecules.

    PubMed

    Marshall, Bennett D

    2016-04-28

    In the development of equations of state for polyatomic molecules, thermodynamic perturbation theory (TPT) is widely used to calculate the change in free energy due to chain formation. TPT is a simplification of a more general and exact multi-density cluster expansion for associating fluids. In TPT, all contributions to the cluster expansion which contain chain-chain interactions are neglected. That is, all inter-chain interactions are treated at the reference fluid level. This allows for the summation of the cluster theory in terms of reference system correlation functions only. The resulting theory has been shown to be accurate and has been widely employed as the basis of many engineering equations of state. While highly successful, TPT has many handicaps which result from the neglect of chain-chain contributions. The subject of this document is to move beyond the limitations of TPT and include chain-chain contributions to the equation of state. PMID:27131528

  14. Toward a gauge theory for evolution equations on vector-valued spaces

    SciTech Connect

    Cardanobile, Stefano; Mugnolo, Delio

    2009-10-15

    We investigate symmetry properties of vector-valued diffusion and Schroedinger equations. For a separable Hilbert space H we characterize the subspaces of L{sup 2}(R{sup 3};H) that are local (i.e., defined pointwise) and discuss the issue of their invariance under the time evolution of the differential equation. In this context, the possibility of a connection between our results and the theory of gauge symmetries in mathematical physics is explored.

  15. An integral equation theory for solvation effects on the molecular structural fluctuation

    NASA Astrophysics Data System (ADS)

    Matsumura, Yoshihiro; Sato, Hirofumi

    2015-07-01

    A new integral equation theory is proposed, which enables us to efficiently compute conformational distribution of a polyatomic molecule in solution phase. The solvation effect on the intramolecular correlation function is evaluated through a self-consistent procedure. In addition, the analytical expression of solvation free energy is derived, explicitly taking into account the molecular structural fluctuation. The derived equation establishes a direct route between the structural fluctuation and free energy of the molecule. The method was successfully applied to a series of n-alkanes in aqueous solutions to demonstrate the superiority of the proposed theory.

  16. Integral equation theory for dipolar hard sphere fluids with fluctuating orientational order

    NASA Astrophysics Data System (ADS)

    Klapp, S. H. L.; Patey, G. N.

    2000-02-01

    We present an integral equation approach to the structural and thermodynamic properties of a fluid of partially aligned dipolar hard spheres. To relate the two-particle correlation functions to the anisotropic singlet density, we mainly employ the Lovett-Mou-Buff-Wertheim equation. We show that, as in the isotropic case, the mean-spherical approximation and the reference hypernetted chain (RHNC) closures lead to quite different results. This is particularly true at high coupling strengths, where the RHNC theory shows a transition from an isotropic to a ferroelectric fluid phase. The predicted transition temperatures are very close to those one obtains from the RHNC theory for the isotropic fluid.

  17. An improved effective-mass-theory equation for phosphorus doped in silicon

    NASA Astrophysics Data System (ADS)

    Hui, H. T.

    2013-01-01

    A new multi-valley effective-mass-theory (EMT) equation is derived for the phosphorus doped in silicon. This equation admits solutions which agree with the measured ground state energy and the square modulus of the ground-state wavefunction |Ψ(0)| at the donor site accurately. This avoids the use of the so-called "central-cell correction" approximation method to calculate the hyperfine constant at the donor site. Furthermore, the energy levels for the upper lying states of T2 and E can also be predicted relatively accurately. The newly derived EMT equation has applications in the characterization of semiconductor or spintronics devices.

  18. Polynomial elimination theory and non-linear stability analysis for the Euler equations

    NASA Technical Reports Server (NTRS)

    Kennon, S. R.; Dulikravich, G. S.; Jespersen, D. C.

    1986-01-01

    Numerical methods are presented that exploit the polynomial properties of discretizations of the Euler equations. It is noted that most finite difference or finite volume discretizations of the steady-state Euler equations produce a polynomial system of equations to be solved. These equations are solved using classical polynomial elimination theory, with some innovative modifications. This paper also presents some preliminary results of a new non-linear stability analysis technique. This technique is applicable to determining the stability of polynomial iterative schemes. Results are presented for applying the elimination technique to a one-dimensional test case. For this test case, the exact solution is computed in three iterations. The non-linear stability analysis is applied to determine the optimal time step for solving Burgers' equation using the MacCormack scheme. The estimated optimal time step is very close to the time step that arises from a linear stability analysis.

  19. Higher Order Convergence Rates in Theory of Homogenization: Equations of Non-divergence Form

    NASA Astrophysics Data System (ADS)

    Kim, Sunghan; Lee, Ki-Ahm

    2016-03-01

    We establish higher order convergence rates in the theory of periodic homogenization of both linear and fully nonlinear uniformly elliptic equations of non-divergence form. The rates are achieved by involving higher order correctors which fix the errors occurring both in the interior and on the boundary layer of our physical domain. The proof is based on a viscosity method and a new regularity theory which captures the stability of the correctors with respect to the shape of our limit profile.

  20. Hamilton dynamics for Lefschetz-thimble integration akin to the complex Langevin method

    NASA Astrophysics Data System (ADS)

    Fukushima, Kenji; Tanizaki, Yuya

    2015-11-01

    The Lefschetz-thimble method, i.e., integration along the steepest descent cycles, is a way to avoid the sign problem by complexifying the theory. We discuss that such steepest descent cycles can be identified as ground-state wave functions of a supersymmetric Hamilton dynamics, which is described with a framework akin to the complex Langevin method. We numerically construct the wave functions on a grid using a toy model and confirm their well-localized behavior.

  1. Exact series model of Langevin transducers with internal losses.

    PubMed

    Nishamol, P A; Ebenezer, D D

    2014-03-01

    An exact series method is presented to analyze classical Langevin transducers with arbitrary boundary conditions. The transducers consist of an axially polarized piezoelectric solid cylinder sandwiched between two elastic solid cylinders. All three cylinders are of the same diameter. The length to diameter ratio is arbitrary. Complex piezoelectric and elastic coefficients are used to model internal losses. Solutions to the exact linearized governing equations for each cylinder include four series. Each term in each series is an exact solution to the governing equations. Bessel and trigonometric functions that form complete and orthogonal sets in the radial and axial directions, respectively, are used in the series. Asymmetric transducers and boundary conditions are modeled by using axially symmetric and anti-symmetric sets of functions. All interface and boundary conditions are satisfied in a weighted-average sense. The computed input electrical admittance, displacement, and stress in transducers are presented in tables and figures, and are in very good agreement with those obtained using atila-a finite element package for the analysis of sonar transducers. For all the transducers considered in the analysis, the maximum difference between the first three resonance frequencies calculated using the present method and atila is less than 0.03%. PMID:24606259

  2. Irreversible Langevin samplers and variance reduction: a large deviations approach

    NASA Astrophysics Data System (ADS)

    Rey-Bellet, Luc; Spiliopoulos, Konstantinos

    2015-07-01

    In order to sample from a given target distribution (often of Gibbs type), the Monte Carlo Markov chain method consists of constructing an ergodic Markov process whose invariant measure is the target distribution. By sampling the Markov process one can then compute, approximately, expectations of observables with respect to the target distribution. Often the Markov processes used in practice are time-reversible (i.e. they satisfy detailed balance), but our main goal here is to assess and quantify how the addition of a non-reversible part to the process can be used to improve the sampling properties. We focus on the diffusion setting (overdamped Langevin equations) where the drift consists of a gradient vector field as well as another drift which breaks the reversibility of the process but is chosen to preserve the Gibbs measure. In this paper we use the large deviation rate function for the empirical measure as a tool to analyze the speed of convergence to the invariant measure. We show that the addition of an irreversible drift leads to a larger rate function and it strictly improves the speed of convergence of ergodic average for (generic smooth) observables. We also deduce from this result that the asymptotic variance decreases under the addition of the irreversible drift and we give an explicit characterization of the observables whose variance is not reduced reduced, in terms of a nonlinear Poisson equation. Our theoretical results are illustrated and supplemented by numerical simulations.

  3. The Scherrer equation and the dynamical theory of X-ray diffraction.

    PubMed

    Muniz, Francisco Tiago Leitão; Miranda, Marcus Aurélio Ribeiro; Morilla Dos Santos, Cássio; Sasaki, José Marcos

    2016-05-01

    The Scherrer equation is a widely used tool to determine the crystallite size of polycrystalline samples. However, it is not clear if one can apply it to large crystallite sizes because its derivation is based on the kinematical theory of X-ray diffraction. For large and perfect crystals, it is more appropriate to use the dynamical theory of X-ray diffraction. Because of the appearance of polycrystalline materials with a high degree of crystalline perfection and large sizes, it is the authors' belief that it is important to establish the crystallite size limit for which the Scherrer equation can be applied. In this work, the diffraction peak profiles are calculated using the dynamical theory of X-ray diffraction for several Bragg reflections and crystallite sizes for Si, LaB6 and CeO2. The full width at half-maximum is then extracted and the crystallite size is computed using the Scherrer equation. It is shown that for crystals with linear absorption coefficients below 2117.3 cm(-1) the Scherrer equation is valid for crystallites with sizes up to 600 nm. It is also shown that as the size increases only the peaks at higher 2θ angles give good results, and if one uses peaks with 2θ > 60° the limit for use of the Scherrer equation would go up to 1 µm. PMID:27126115

  4. IRTEQ: Windows Application that Implements Item Response Theory Scaling and Equating

    ERIC Educational Resources Information Center

    Han, Kyung T.

    2009-01-01

    This article provides a brief description of a Windows application called IRTEQ. IRTEQ employs an intuitive, user-friendly graphic user interface that can rescale one test form to another by using various item response theory (IRT) scaling methods. It supports various IRT models for test forms. It can also equate test scores on the scale of one

  5. Dirac equation and optical scalars in the Einstein-Cartan theory

    NASA Astrophysics Data System (ADS)

    Timofeev, Vladimir

    2016-03-01

    The article deals with the Dirac equation in the Newman-Penrose formalism within the framework of Einstein-Cartan theory and behavior of isotropic congruence of autoparallels, i. e. a congruence of the curves along which tangent null vector transferred in parallel.

  6. The Layzer-Irvine equation in theories with non-minimal coupling between matter and curvature

    SciTech Connect

    Bertolami, O.; Gomes, C. E-mail: claudio.gomes@fc.up.pt

    2014-09-01

    We derive the Layzer-Irvine equation for alternative gravitational theories with non-minimal coupling between curvature and matter for an homogeneous and isotropic Universe. As an application, we study the case of Abell 586, a relaxed and spherically symmetric galaxy cluster, assuming some matter density profiles.

  7. Scattering theory for the Klein-Gordon equation with nondecreasing potentials

    SciTech Connect

    Cruz, Maximino; Arredondo R, Juan H.

    2008-11-15

    The Klein-Gordon equation is considered in the case of nondecreasing potentials. The energy inner product is nonpositive on a subspace of infinite dimension, not consisting entirely of eigenvectors of the associated operator. A scattering theory for this case is developed and asymptotic completeness for generalized Moeller operators is proven.

  8. Asymptotic Standard Errors for Item Response Theory True Score Equating of Polytomous Items

    ERIC Educational Resources Information Center

    Cher Wong, Cheow

    2015-01-01

    Building on previous works by Lord and Ogasawara for dichotomous items, this article proposes an approach to derive the asymptotic standard errors of item response theory true score equating involving polytomous items, for equivalent and nonequivalent groups of examinees. This analytical approach could be used in place of empirical methods like…

  9. Hamiltonian Dyson-Schwinger and FRG Flow Equations of Yang-Mills Theory in Coulomb Gauge

    SciTech Connect

    Reinhardt, Hugo; Leder, Markus; Pawlowski, Jan M.; Weber, Axel

    2011-05-23

    A new functional renormalization group equation for Hamiltonian Yang-Mills theory in Coulomb gauge is presented and solved for the static gluon and ghost propagators under the assumption of ghost dominance. The results are compared to those obtained in the variational approach.

  10. Bayesian Structural Equation Modeling: A More Flexible Representation of Substantive Theory

    ERIC Educational Resources Information Center

    Muthen, Bengt; Asparouhov, Tihomir

    2012-01-01

    This article proposes a new approach to factor analysis and structural equation modeling using Bayesian analysis. The new approach replaces parameter specifications of exact zeros with approximate zeros based on informative, small-variance priors. It is argued that this produces an analysis that better reflects substantive theories. The proposed

  11. Bayesian Structural Equation Modeling: A More Flexible Representation of Substantive Theory

    ERIC Educational Resources Information Center

    Muthen, Bengt; Asparouhov, Tihomir

    2012-01-01

    This article proposes a new approach to factor analysis and structural equation modeling using Bayesian analysis. The new approach replaces parameter specifications of exact zeros with approximate zeros based on informative, small-variance priors. It is argued that this produces an analysis that better reflects substantive theories. The proposed…

  12. Observed Score and True Score Equating Procedures for Multidimensional Item Response Theory

    ERIC Educational Resources Information Center

    Brossman, Bradley Grant

    2010-01-01

    The purpose of this research was to develop observed score and true score equating procedures to be used in conjunction with the Multidimensional Item Response Theory (MIRT) framework. Currently, MIRT scale linking procedures exist to place item parameter estimates and ability estimates on the same scale after separate calibrations are conducted.…

  13. The general class of the vacuum spherically symmetric equations of the general relativity theory

    SciTech Connect

    Karbanovski, V. V. Sorokin, O. M.; Nesterova, M. I.; Bolotnyaya, V. A.; Markov, V. N. Kairov, T. V.; Lyash, A. A.; Tarasyuk, O. R.

    2012-08-15

    The system of the spherical-symmetric vacuum equations of the General Relativity Theory is considered. The general solution to a problem representing two classes of line elements with arbitrary functions g{sub 00} and g{sub 22} is obtained. The properties of the found solutions are analyzed.

  14. Second-Order Gauge Invariant Cosmological Perturbation Theory --- Einstein Equations in Terms of Gauge Invariant Variables ---

    NASA Astrophysics Data System (ADS)

    Nakamura, K.

    2007-01-01

    Following the general framework of the gauge invariant perturbation theory developed in the papers [K. Nakamura, Prog. Theor. Phys. 110 (2003), 723; ibid. 113 (2005), 481], we formulate second-order gauge invariant cosmological perturbation theory in a four-dimensional homogeneous isotropic universe. We consider perturbations both in the universe dominated by a single perfect fluid and in that dominated by a single scalar field. We derive all the components of the Einstein equations in the case that the first-order vector and tensor modes are negligible. All equations are derived in terms of gauge invariant variables without any gauge fixing. These equations imply that second-order vector and tensor modes may be generated due to the mode-mode coupling of the linear-order scalar perturbations. We also briefly discuss the main progress of this work through comparison with previous works.

  15. Initial states in integrable quantum field theory quenches from an integral equation hierarchy

    NASA Astrophysics Data System (ADS)

    Horváth, D. X.; Sotiriadis, S.; Takács, G.

    2016-01-01

    We consider the problem of determining the initial state of integrable quantum field theory quenches in terms of the post-quench eigenstates. The corresponding overlaps are a fundamental input to most exact methods to treat integrable quantum quenches. We construct and examine an infinite integral equation hierarchy based on the form factor bootstrap, proposed earlier as a set of conditions determining the overlaps. Using quenches of the mass and interaction in Sinh-Gordon theory as a concrete example, we present theoretical arguments that the state has the squeezed coherent form expected for integrable quenches, and supporting an Ansatz for the solution of the hierarchy. Moreover we also develop an iterative method to solve numerically the lowest equation of the hierarchy. The iterative solution along with extensive numerical checks performed using the next equation of the hierarchy provides a strong numerical evidence that the proposed Ansatz gives a very good approximation for the solution.

  16. Role of secondary instability theory and parabolized stability equations in transition modeling

    NASA Technical Reports Server (NTRS)

    El-Hady, Nabil M.; Dinavahi, Surya P.; Chang, Chau-Lyan; Zang, Thomas A.

    1993-01-01

    In modeling the laminar-turbulent transition region, the designer depends largely on benchmark data from experiments and/or direct numerical simulations that are usually extremely expensive. An understanding of the evolution of the Reynolds stresses, turbulent kinetic energy, and quantifies in the transport equations like the dissipation and production is essential in the modeling process. The secondary instability theory and the parabolized stability equations method are used to calculate these quantities, which are then compared with corresponding quantities calculated from available direct numerical simulation data for the incompressible boundary-layer flow of laminar-turbulent transition conditions. The potential of the secondary instability theory and the parabolized stability equations approach in predicting these quantities is discussed; results indicate that inexpensive data that are useful for transition modeling in the early stages of the transition region can be provided by these tools.

  17. A Matter of Principle: The Principles of Quantum Theory, Dirac's Equation, and Quantum Information

    NASA Astrophysics Data System (ADS)

    Plotnitsky, Arkady

    2015-10-01

    This article is concerned with the role of fundamental principles in theoretical physics, especially quantum theory. The fundamental principles of relativity will be addressed as well, in view of their role in quantum electrodynamics and quantum field theory, specifically Dirac's work, which, in particular Dirac's derivation of his relativistic equation of the electron from the principles of relativity and quantum theory, is the main focus of this article. I shall also consider Heisenberg's earlier work leading him to the discovery of quantum mechanics, which inspired Dirac's work. I argue that Heisenberg's and Dirac's work was guided by their adherence to and their confidence in the fundamental principles of quantum theory. The final section of the article discusses the recent work by D'Ariano and coworkers on the principles of quantum information theory, which extend quantum theory and its principles in a new direction. This extension enabled them to offer a new derivation of Dirac's equations from these principles alone, without using the principles of relativity.

  18. Propagation equations for deformable test bodies with microstructure in extended theories of gravity

    NASA Astrophysics Data System (ADS)

    Puetzfeld, Dirk; Obukhov, Yuri N.

    2007-10-01

    We derive the equations of motion in metric-affine gravity by making use of the conservation laws obtained from Noether’s theorem. The results are given in the form of propagation equations for the multipole decomposition of the matter sources in metric-affine gravity, i.e., the canonical energy-momentum current and the hypermomentum current. In particular, the propagation equations allow for a derivation of the equations of motion of test particles in this generalized gravity theory, and allow for direct identification of the couplings between the matter currents and the gauge gravitational field strengths of the theory, namely, the curvature, the torsion, and the nonmetricity. We demonstrate that the possible non-Riemannian spacetime geometry can only be detected with the help of the test bodies that are formed of matter with microstructure. Ordinary gravitating matter, i.e., matter without microscopic internal degrees of freedom, can probe only the Riemannian spacetime geometry. Thereby, we generalize previous results of general relativity and Poincaré gauge theory.

  19. The Role of the Equation of State in the Theory of Stellar Energy

    NASA Astrophysics Data System (ADS)

    Rabounski, Dmitri

    2009-10-01

    The mathematical theory of stellar energy and the internal constitution of stars is based on two equations of equilibrium (mechanical and heat equilibrium), which determine a star as a sphere of substance producing radiation, and are dependent on the equation of state. Eddington's version of the theory (1920's) uses the equation of state of ideal gas, and converges with thermonuclear source of energy. However, huge deficit of solar neutrinos, still registered during decades commencing in the first observations (1960's, Davies and Bahcall), has indicated that stars are not thermonuclear fusion reactors. On the other hand, Jeans' concept of liquid sun and stars (1920's), which never met mathematical basis, is supported by a most recent analysis (Robitaille P.-M. NY Times, 2002, March 17; Progress in Physics, 2006, v.2, 17-21; 2007, v.1, 70-81). Therefore, I suggest the use of the equation of state of incompressible liquid in the equations of equilibrium. This step will lead, after calculation of the respective models of stars, and comparing them to observational data (the mass-luminosity relation, etc.), to another picture of the internal constitution of stars and another source of stellar energy.

  20. Hierarchy of equations for the energy functional of the density-functional theory

    NASA Astrophysics Data System (ADS)

    Nagy, Á.

    1993-04-01

    A hierarchy of equations has been derived for the energy functionals of the density-functional theory using the virial theorem and the Levy-Perdew relation. In the local-density approximation, the solution of the equations of hierarchy for the kinetic and exchange energies provides the well-known Thomas-Fermi expression for the kinetic energy and the Slater-Gáspár-Kohn-Sham expression for the exchange. The truncation of the hierarchies of the kinetic and exchange energies results in rigorous lower bounds to the kinetic energy and upper bounds to the exchange energy in the plane-wave approximation.

  1. Number-conserving master equation theory for a dilute Bose-Einstein condensate

    SciTech Connect

    Schelle, Alexej; Wellens, Thomas; Buchleitner, Andreas; Delande, Dominique

    2011-01-15

    We describe the transition of N weakly interacting atoms into a Bose-Einstein condensate within a number-conserving quantum master equation theory. Based on the separation of time scales for condensate formation and noncondensate thermalization, we derive a master equation for the condensate subsystem in the presence of the noncondensate environment under the inclusion of all two-body interaction processes. We numerically monitor the condensate particle number distribution during condensate formation, and derive a condition under which the unique equilibrium steady state of a dilute, weakly interacting Bose-Einstein condensate is given by a Gibbs-Boltzmann thermal state of N noninteracting atoms.

  2. Theory of magnetohydrodynamic accretion of matter with an ultrahard equation of state onto a black hole

    SciTech Connect

    Chernov, S. V.

    2015-06-15

    We consider the magnetohydrodynamic theory of spherically symmetric accretion of a perfect fluid onto a Schwarzschild black hole with an ultrahard equation of state, p = μ ∼ ρ{sup 2}, where p is the pressure, μ is the total energy density, and ρ is the fluid density. An approximate analytical solution is written out. We show that one critical sonic surface that coincides with the black hole event horizon is formed instead of two critical surfaces (fast and slow magnetosonic surfaces) for a degenerate ultrahard equation of state of matter.

  3. Langevin dynamics of a heavy particle and orthogonality effects

    NASA Astrophysics Data System (ADS)

    Thomas, Mark; Karzig, Torsten; Viola Kusminskiy, Silvia

    2015-12-01

    The dynamics of a classical heavy particle moving in a quantum environment is determined by a Langevin equation which encapsulates the effect of the environment-induced reaction forces on the particle. For an open quantum system, these include a Born-Oppenheimer force, a dissipative force, and a stochastic force due to shot and thermal noise. Recently, it was shown that these forces can be expressed in terms of the scattering matrix of the system by considering the classical heavy particle as a time-dependent scattering center, allowing to demonstrate interesting features of these forces when the system is driven out of equilibrium. At the same time, it is well known that small changes in a scattering potential can have a profound impact on a fermionic system due to the Anderson orthogonality catastrophe. In this work, by calculating the Loschmidt echo, we relate Anderson orthogonality effects with the mesoscopic reaction forces for an environment that can be taken out of equilibrium. In particular, we show how the decay of the Loschmidt echo is characterized by fluctuations and dissipation in the system and discuss different quench protocols.

  4. Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Gottwald, Fabian; Karsten, Sven; Ivanov, Sergei D.; Kühn, Oliver

    2015-06-01

    Fundamental understanding of complex dynamics in many-particle systems on the atomistic level is of utmost importance. Often the systems of interest are of macroscopic size but can be partitioned into a few important degrees of freedom which are treated most accurately and others which constitute a thermal bath. Particular attention in this respect attracts the linear generalized Langevin equation, which can be rigorously derived by means of a linear projection technique. Within this framework, a complicated interaction with the bath can be reduced to a single memory kernel. This memory kernel in turn is parametrized for a particular system studied, usually by means of time-domain methods based on explicit molecular dynamics data. Here, we discuss that this task is more naturally achieved in frequency domain and develop a Fourier-based parametrization method that outperforms its time-domain analogues. Very surprisingly, the widely used rigid bond method turns out to be inappropriate in general. Importantly, we show that the rigid bond approach leads to a systematic overestimation of relaxation times, unless the system under study consists of a harmonic bath bi-linearly coupled to the relevant degrees of freedom.

  5. A Langevin model for low density pedestrian dynamics

    NASA Astrophysics Data System (ADS)

    Corbetta, Alessandro; Lee, Chung-Min; Benzi, Roberto; Muntean, Adrian; Toschi, Federico

    The dynamics of pedestrian crowds shares deep connections with statistical physics and fluid dynamics. Reaching a quantitative understanding, not only of the average behaviours but also of the statistics of (rare) fluctuations would have major impact, for instance, on the design and safety of civil infrastructures. A key feature of pedestrian dynamics is its strong intrinsic variability, that we can already observe at the single individual level. In this work we aim at a quantitative characterisation of this statistical variability by studying individual fluctuations. We consider experimental observations of low-density pedestrian flows in a corridor within a building at Eindhoven University of Technology. Few hundreds of thousands of pedestrian trajectories with high space and time resolutions have been collected via a Microsoft Kinect 3D-range sensor and automatic head tracking techniques. From these observations we model pedestrians as active Brownian particles by means of a generalised Langevin equation. With this model we can quantitatively reproduce the observed dynamics including the statistics of ordinary pedestrian fluctuations and of rarer U-turn events. Low density, pair-wise interactions between pedestrians are also discussed.

  6. From the sine-Gordon field theory to the Kardar-Parisi-Zhang growth equation

    NASA Astrophysics Data System (ADS)

    Calabrese, Pasquale; Kormos, Márton; Le Doussal, Pierre

    2014-07-01

    We unveil a remarkable connection between the sine-Gordon quantum field theory and the Kardar-Parisi-Zhang (KPZ) growth equation. We find that the non-relativistic limit of the two-point correlation function of the sine-Gordon theory is related to the generating function of the height distribution of the KPZ field with droplet initial conditions, i.e. the directed polymer free energy with two endpoints fixed. As shown recently, the latter can be expressed as a Fredholm determinant which in the large-time separation limit converges to the GUE Tracy-Widom cumulative distribution. Possible applications and extensions are discussed.

  7. Self-Consistent Theory of Anderson Localization in Two Dimensions in View of Exact Transport Equation

    NASA Astrophysics Data System (ADS)

    Yamane, Y.; Itoh, M.

    2012-10-01

    Self-consistent theory of Anderson localization of two-dimensional non-interacting electrons is formulated in the context of the exact transport equation and conductivity expression derived by the present authors (YI). The irreducible scattering vertex by Vollhardt and Wlfle (VW) is used in this equation, determining the diffusion coefficient in the scattering vertex self-consistently, through Einstein relation. It predicts a similar localization length to that obtained by VW, but shows that the conductivity evaluated by the Kubo formula decays exponentially, as the system size approaches the localization length. The result is opposed to the prediction by VW, who showed different behaviour of the diffusion coefficient that is equivalent to our conductivity. Our calculation also implies that the localization may be described along with the Landau-Silin theory of Fermi liquid.

  8. Evolutionary game theory for physical and biological scientists. I. Training and validating population dynamics equations.

    PubMed

    Liao, David; Tlsty, Thea D

    2014-08-01

    Failure to understand evolutionary dynamics has been hypothesized as limiting our ability to control biological systems. An increasing awareness of similarities between macroscopic ecosystems and cellular tissues has inspired optimism that game theory will provide insights into the progression and control of cancer. To realize this potential, the ability to compare game theoretic models and experimental measurements of population dynamics should be broadly disseminated. In this tutorial, we present an analysis method that can be used to train parameters in game theoretic dynamics equations, used to validate the resulting equations, and used to make predictions to challenge these equations and to design treatment strategies. The data analysis techniques in this tutorial are adapted from the analysis of reaction kinetics using the method of initial rates taught in undergraduate general chemistry courses. Reliance on computer programming is avoided to encourage the adoption of these methods as routine bench activities. PMID:25097751

  9. Evolutionary game theory for physical and biological scientists. I. Training and validating population dynamics equations

    PubMed Central

    Liao, David; Tlsty, Thea D.

    2014-01-01

    Failure to understand evolutionary dynamics has been hypothesized as limiting our ability to control biological systems. An increasing awareness of similarities between macroscopic ecosystems and cellular tissues has inspired optimism that game theory will provide insights into the progression and control of cancer. To realize this potential, the ability to compare game theoretic models and experimental measurements of population dynamics should be broadly disseminated. In this tutorial, we present an analysis method that can be used to train parameters in game theoretic dynamics equations, used to validate the resulting equations, and used to make predictions to challenge these equations and to design treatment strategies. The data analysis techniques in this tutorial are adapted from the analysis of reaction kinetics using the method of initial rates taught in undergraduate general chemistry courses. Reliance on computer programming is avoided to encourage the adoption of these methods as routine bench activities. PMID:25097751

  10. Correlation functions of three-dimensional Yang-Mills theory from Dyson-Schwinger equations

    NASA Astrophysics Data System (ADS)

    Huber, Markus Q.

    2016-04-01

    The two- and three-point functions and the four-gluon vertex of three-dimensional Yang-Mills theory are calculated from their Dyson-Schwinger equations and the three-particle irreducible effective action. Within a self-contained truncation, various effects of truncating Dyson-Schwinger equations are studied. Estimates for the errors induced by truncations are derived from comparisons between results from different equations, comparisons with lattice results, and varying higher Green functions. The results indicate that the two-loop diagrams are important in the gluon propagator, where they are explicitly calculated, but not for the vertices. Furthermore, the influence of the four-gluon vertex on lower Green functions is found to be small.

  11. Transcendental equations in the Schwinger-Keldysh nonequilibrium theory and nonvanishing correlations

    SciTech Connect

    Giraldi, Filippo

    2015-09-15

    The Schwinger-Keldysh nonequilibrium theory allows the description of various transport phenomena involving bosons (fermions) embedded in bosonic (fermionic) environments. The retarded Green’s function obeys the Dyson equation and determines via its non-vanishing asymptotic behavior the dissipationless open dynamics. The appearance of this regime is conditioned by the existence of the solution of a general class of transcendental equations in complex domain that we study. Particular cases consist in transcendental equations containing exponential, hyperbolic, power law, logarithmic, and special functions. The present analysis provides an analytical description of the thermal and temporal correlation function of two general observables of a quantum system in terms of the corresponding spectral function. Special integral properties of the spectral function guarantee non-vanishing asymptotic behavior of the correlation function.

  12. Transcendental equations in the Schwinger-Keldysh nonequilibrium theory and nonvanishing correlations

    NASA Astrophysics Data System (ADS)

    Giraldi, Filippo

    2015-09-01

    The Schwinger-Keldysh nonequilibrium theory allows the description of various transport phenomena involving bosons (fermions) embedded in bosonic (fermionic) environments. The retarded Green's function obeys the Dyson equation and determines via its non-vanishing asymptotic behavior the dissipationless open dynamics. The appearance of this regime is conditioned by the existence of the solution of a general class of transcendental equations in complex domain that we study. Particular cases consist in transcendental equations containing exponential, hyperbolic, power law, logarithmic, and special functions. The present analysis provides an analytical description of the thermal and temporal correlation function of two general observables of a quantum system in terms of the corresponding spectral function. Special integral properties of the spectral function guarantee non-vanishing asymptotic behavior of the correlation function.

  13. A Revisiting of the -Stability Theory of the Boltzmann Equation Near Global Maxwellians

    NASA Astrophysics Data System (ADS)

    Ha, Seung-Yeal; Xiao, Qinghua

    2015-07-01

    We study the -stability theory of the Boltzmann equation near a global Maxwellian. When an initial datum is a perturbation of a global Maxwellian, we show that the -distance between two classical solutions can be controlled by the initial data in a Lipschitz manner, which illustrates the Lipschitz continuity of the solution operator for the Boltzmann equation in -topology. Our local-in-time -stability results cover cutoff very soft potentials as well as non-cutoff hard and soft potentials. These cases were not treated in the previous work (Ha et al. in Arch Ration Mech Anal 197:657-688, 2010). Thus, our results together with the results in Ha et al. (2010) complete the -stability theory for the Boltzmann equation near a global Maxwellian. For this -stability estimate, we use the coercivity estimate of the linearized collision operator, the smallness of perturbation in a mixed Lebesgue norm, and Strichartz-type estimates of perturbation. We also show that for all classical solutions available in the literature, the Lipschitz constant can be chosen as independent of time to obtain the uniform -stability of the Boltzmann equation.

  14. High-temperature viscoelastic creep constitutive equations for polymer composites: Homogenization theory and experiments

    SciTech Connect

    Skontorp, A.; Wang, S.S.; Shibuya, Y.

    1994-12-31

    In this paper, a homogenization theory is developed to determine high-temperature effective viscoelastic constitutive equations for fiber-reinforced polymer composites. The homogenization theory approximates the microstructure of a fiber composite, and determine simultaneously effective macroscopic constitutive properties of the composite and the associated microscopic strain and stress in the heterogeneous material. The time-temperature dependent homogenization theory requires that the viscoelastic constituent properties of the matrix phase at elevated temperatures, the governing equations for the composites, and the boundary conditions of the problem be Laplace transformed to a conjugate problem. The homogenized effective properties in the transformed domain are determined, using a two-scale asymptotic expansion of field variables and an averaging procedure. Field solutions in the unit cell are determined from basic and first-order governing equations with the aid of a boundary integral method (BIM). Effective viscoelastic constitutive properties of the composite at elevated temperatures are determined by an inverse transformation, as are the microscopic stress and deformation in the composite. Using this method, interactions among fibers and between the fibers and the matrix can be evaluated explicitly, resulting in accurate solutions for composites with high-volume fraction of reinforcing fibers. Examples are given for the case of a carbon-fiber reinforced thermoplastic polyamide composite in an elevated temperature environment. The homogenization predictions are in good agreement with experimental data available for the composite.

  15. Langevin analysis for time-nonlocal Brownian motion with algebraic memories and delay interactions

    NASA Astrophysics Data System (ADS)

    Chase, Matthew; McKetterick, Tom J.; Giuggioli, Luca; Kenkre, V. M.

    2016-04-01

    Starting from a Langevin equation with memory describing the attraction of a particle to a center, we investigate its transport and response properties corresponding to two special forms of the memory: one is algebraic, i.e., power-law, and the other involves a delay. We examine the properties of the Green function of the Langevin equation and encounter Mittag-Leffler and Lambert W-functions well-known in the literature. In the presence of white noise, we study two experimental situations, one involving the motional narrowing of spectral lines and the other the steady-state size of the particle under consideration. By comparing the results to counterparts for a simple exponential memory, we uncover instructive similarities and differences. Perhaps surprisingly, we find that the Balescu-Swenson theorem that states that non-Markoffian equations do not add anything new to the description of steady-state or equilibrium observables is violated for our system in that the saturation size of the particle in the steady-state depends on the memory function utilized. A natural generalization of the Smoluchowski equation for the time-local case is examined and found to satisfy the Balescu-Swenson theorem and describe accurately the first moment but not the second and higher moments. We also calculate two-time correlation functions for all three cases of the memory, and show how they differ from (tend to) their Markoffian counterparts at small (large) values of the difference between the two times.

  16. PSPICE controlled-source models of analogous circuit for Langevin type piezoelectric transducer

    NASA Astrophysics Data System (ADS)

    Chen, Yeongchin; Wu, Menqjiun; Liu, Weikuo

    2007-02-01

    The design and construction of wide-band and high efficiency acoustical projector has long been considered an art beyond the capabilities of many smaller groups. Langevin type piezoelectric transducers have been the most candidate of sonar array system applied in underwater communication. The transducers are fabricated, by bolting head mass and tail mass on both ends of stacked piezoelectric ceramic, to satisfy the multiple, conflicting design for high power transmitting capability. The aim of this research is to study the characteristics of Langevin type piezoelectric transducer that depend on different metal loading. First, the Mason equivalent circuit is used to model the segmented piezoelectric ceramic, then, the impedance network of tail and head masses is deduced by the Newton’s theory. To obtain the optimal solution to a specific design formulation, PSPICE controlled-source programming techniques can be applied. A valid example of the application of PSPICE models for Langevin type transducer analysis is presented and the simulation results are in good agreement with the experimental measurements.

  17. Interpolation between the Grover-Silbey and the generalized stochastic Liouville equation theories

    SciTech Connect

    Capek, V.; Barvik, I. )

    1992-12-15

    A projection superoperator is introduced that is able to extract (from the full nonequilibrium exciton-phonon density matrix) the bare- as well as the dressed-exciton (exciton-polaron) single-particle density matrices. Applying it to a standard model of the exciton interacting, via a linear local coupling, with harmonic phonons in a linear chain, a general theory of exciton propagation is constructed. This theory well interpolates between the standard generalized stochastic Liouville equation (GSLE) approach and the Grover-Silbey (GS) theory [M. Grover and R. Silbey, J. Chem. Phys. 54, 4843 (1971)] depending on an interpolation parameter determining details of the basis used. As this parameter (not connected with the model but depending just on our choice of the mathematical language used) can have no impact on the regime as well as the time dependence of the exciton propagation (measured by site occupation probabilities), all famous contradictions between GSLE (or stochastic Liouville equation) and GS approaches are interpreted as only formal and, in fact, seeming. This regards mainly the lack of the local [gamma][sub 0] parameters and dependence of the [gamma][sub 1] parameter on the exciton resonance integrals in the Grover-Silbey theory.

  18. Fluids of hard natural and Gaussian ellipsoids: A comparative study by integral equation theories

    NASA Astrophysics Data System (ADS)

    Perera, Aurlien

    2008-11-01

    The hard Gaussian overlap (HGO) model for ellipsoids is compared to the hard ellipsoid of revolution (HER) model, in the isotropic fluid phase and within the framework of the Percus-Yevick (PY) and hypernetted chain (HNC) integral equation theories. The former model is often used in place of the latter in many approximate theories. Since the HGO model slightly overestimates the contact distance when the two ellipsoids are perpendicular to each other, it leads to small differences in the Mayer function of the two models, but nearly none in the integrals of these functions and particularly for the second virial coefficients. However, it leads to notable differences in the pair correlation functions, as obtained by the Percus-Yevick and the hypernetted chain theories, especially at high densities. The prediction of the stability of the isotropic phase with respect to orientational order, at high densities, is notably influenced by these small differences. Both theories predict that, for same aspect ratios, the HGO model overestimates the ordering, when compared to the HER model. This explains why the PY approximation predicts ordering for the HGO model with aspect ratio of 1:3, while it does not for the HER model, in accordance with the very first integral equation results obtained for this system, and at variance with many opposite claims from subsequent publications that used the HGO model in place of the HER model.

  19. Unification of classical nucleation theories via a unified Itô-Stratonovich stochastic equation.

    PubMed

    Durán-Olivencia, Miguel A; Lutsko, James F

    2015-09-01

    Classical nucleation theory (CNT) is the most widely used framework to describe the early stage of first-order phase transitions. Unfortunately, the different points of view adopted to derive it yield different kinetic equations for the probability density function, e.g., Zeldovich-Frenkel or Becker-Döring-Tunitskii equations. Starting from a phenomenological stochastic differential equation, a unified equation is obtained in this work. In other words, CNT expressions are recovered by selecting one or another stochastic calculus. Moreover, it is shown that the unified CNT thus obtained produces the same Fokker-Planck equation as that from a recent update of CNT [J. F. Lutsko and M. A. Durán-Olivencia, J. Chem. Phys. 138, 244908 (2013)10.1063/1.4811490] when mass transport is governed by diffusion. Finally, we derive a general induction-time expression along with specific approximations of it to be used under different scenarios, in particular, when the mass-transport mechanism is governed by direct impingement, volume diffusion, surface diffusion, or interface transfer. PMID:26465482

  20. Unification of classical nucleation theories via a unified Itô-Stratonovich stochastic equation

    NASA Astrophysics Data System (ADS)

    Durán-Olivencia, Miguel A.; Lutsko, James F.

    2015-09-01

    Classical nucleation theory (CNT) is the most widely used framework to describe the early stage of first-order phase transitions. Unfortunately, the different points of view adopted to derive it yield different kinetic equations for the probability density function, e.g., Zeldovich-Frenkel or Becker-Döring-Tunitskii equations. Starting from a phenomenological stochastic differential equation, a unified equation is obtained in this work. In other words, CNT expressions are recovered by selecting one or another stochastic calculus. Moreover, it is shown that the unified CNT thus obtained produces the same Fokker-Planck equation as that from a recent update of CNT [J. F. Lutsko and M. A. Durán-Olivencia, J. Chem. Phys. 138, 244908 (2013), 10.1063/1.4811490] when mass transport is governed by diffusion. Finally, we derive a general induction-time expression along with specific approximations of it to be used under different scenarios, in particular, when the mass-transport mechanism is governed by direct impingement, volume diffusion, surface diffusion, or interface transfer.

  1. Modular anomaly equations in =2* theories and their large- N limit

    NASA Astrophysics Data System (ADS)

    Billó, M.; Frau, M.; Fucito, F.; Lerda, A.; Morales, J. F.; Poghossian, R.; Ricci Pacifici, D.

    2014-10-01

    We propose a modular anomaly equation for the prepotential of the =2* super Yang-Mills theory on ℝ4 with gauge group U( N) in the presence of an Ω-background. We then study the behavior of the prepotential in a large- N limit, in which N goes to infinity with the gauge coupling constant kept fixed. In this regime instantons are not suppressed. We focus on two representative choices of gauge theory vacua, where the vacuum expectation values of the scalar fields are distributed either homogeneously or according to the Wigner semi-circle law. In both cases we derive an all-instanton exact formula for the prepotential. As an application, we show that the gauge theory partition function on 4 at large N localizes around a Wigner distribution for the vacuum expectation values leading to a very simple expression in which the instanton contribution becomes independent of the coupling constant.

  2. An anisotropic constitutive equation for the stress tensor of blood based on mixture theory

    SciTech Connect

    Massoudi, M.; Antaki, J.

    2008-01-01

    Based on ideas proposed by Massoudi and Rajagopal #2;M-R#3;, we develop a model for blood using the theory of interacting continua, that is, the mixture theory. We first provide a brief review of mixture theory, and then discuss certain issues in constitutive modeling of a two-component mixture. In the present formulation, we ignore the biochemistry of blood and assume that blood is composed of red blood cells #2;RBCs#3; suspended in plasma, where the plasma behaves as a linearly viscous fluid and the RBCs are modeled as an anisotropic nonlinear density-gradient-type fluid. We obtain a constitutive relation for blood, based on the simplified constitutive relations derived for plasma and RBCs. A simple shear flow is discussed, and an exact solution is obtained for a very special case; for more general cases, it is necessary to solve the nonlinear coupled equations numerically.

  3. An anisotropic constitutive equation for the stress tensor of blood based on mixture theory

    SciTech Connect

    Massoudi, Mehrdad; Antaki, J.F.

    2008-09-12

    Based on ideas proposed by Massoudi and Rajagopal (M-R), we develop a model for blood using the theory of interacting continua, that is, the mixture theory. We first provide a brief review of mixture theory, and then discuss certain issues in constitutive modeling of a two-component mixture. In the present formulation, we ignore the biochemistry of blood and assume that blood is composed of red blood cells (RBCs) suspended in plasma, where the plasma behaves as a linearly viscous fluid and the RBCs are modeled as an anisotropic nonlinear density-gradient-type fluid. We obtain a constitutive relation for blood, based on the simplified constitutive relations derived for plasma and RBCs. A simple shear flow is discussed, and an exact solution is obtained for a very special case; for more general cases, it is necessary to solve the nonlinear coupled equations numerically.

  4. Theory of the Lattice Boltzmann Equation: Symmetry properties of Discrete Velocity Sets

    NASA Technical Reports Server (NTRS)

    Rubinstein, Robert; Luo, Li-Shi

    2007-01-01

    In the lattice Boltzmann equation, continuous particle velocity space is replaced by a finite dimensional discrete set. The number of linearly independent velocity moments in a lattice Boltzmann model cannot exceed the number of discrete velocities. Thus, finite dimensionality introduces linear dependencies among the moments that do not exist in the exact continuous theory. Given a discrete velocity set, it is important to know to exactly what order moments are free of these dependencies. Elementary group theory is applied to the solution of this problem. It is found that by decomposing the velocity set into subsets that transform among themselves under an appropriate symmetry group, it becomes relatively straightforward to assess the behavior of moments in the theory. The construction of some standard two- and three-dimensional models is reviewed from this viewpoint, and procedures for constructing some new higher dimensional models are suggested.

  5. Solving the Schrdinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory

    NASA Astrophysics Data System (ADS)

    Nakatsuji, Hiroshi; Nakashima, Hiroyuki

    2015-05-01

    The Schrdinger equation (SE) and the antisymmetry principle constitute the governing principle of chemistry. A general method of solving the SE was presented before as the free complement (FC) theory, which gave highly accurate solutions for small atoms and molecules. We assume here to use the FC theory starting from the local valence bond wave function. When this theory is applied to larger molecules, antisymmetrizations of electronic wave functions become time-consuming and therefore, an additional breakthrough is necessary concerning the antisymmetry principle. Usually, in molecular calculations, we first construct the wave function to satisfy the antisymmetry rule, "electronic wave functions must be prescribed to be antisymmetric for all exchanges of electrons, otherwise bosonic interference may disturb the basis of the science." Starting from determinantal wave functions is typical. Here, we give an antisymmetrization theory, called inter-exchange (iExg) theory, by dividing molecular antisymmetrizations to those within atoms and between atoms. For the electrons belonging to distant atoms in a molecule, only partial antisymmetrizations or even no antisymmetrizations are necessary, depending on the distance between the atoms. So, the above antisymmetry rule is not necessarily followed strictly to get the results of a desired accuracy. For this and other reasons, the necessary parts of the antisymmetrization operations become very small as molecules become larger, leading finally to the operation counts of lower orders of N, the number of electrons. This theory creates a natural antisymmetrization method that is useful for large molecules.

  6. An analytical theory of radio-wave scattering from meteoric ionization - I. Basic equation

    NASA Astrophysics Data System (ADS)

    Pecina, P.

    2016-01-01

    We have developed an analytical theory of radio-wave scattering from ionization of meteoric origin. It is based on an integro-differential equation for the polarization vector, P, inside the meteor trail, representing an analytical solution of the set of Maxwell equations, in combination with a generalized radar equation involving an integral of the trail volume electron density, Ne, and P represented by an auxiliary vector, Q, taken over the whole trail volume. During the derivation of the final formulae, the following assumptions were applied: transversal as well as longitudinal dimensions of the meteor trail are small compared with the distances of the relevant trail point to both the transmitter and receiver and the ratio of these distances to the wavelength of the wave emitted by the radar is very large, so that the stationary-phase method can be employed for evaluation of the relevant integrals. Further, it is shown that in the case of sufficiently low electron density, Ne, corresponding to the case of underdense trails, the classical McKinley's radar equation results as a special case of the general theory. The same also applies regarding the Fresnel characteristics. Our approach is also capable of yielding solutions to the problems of the formation of Fresnel characteristics on trails having any electron density, forward scattering and scattering on trails immersed in the magnetic field. However, we have also shown that the geomagnetic field can be removed from consideration, due to its low strength. The full solution of the above integro-differential equation, valid for any electron volume densities, has been left to subsequent works dealing with this particular problem, due to its complexity.

  7. Numerical methods for the weakly compressible Generalized Langevin Model in Eulerian reference frame

    NASA Astrophysics Data System (ADS)

    Azarnykh, Dmitrii; Litvinov, Sergey; Adams, Nikolaus A.

    2016-06-01

    A well established approach for the computation of turbulent flow without resolving all turbulent flow scales is to solve a filtered or averaged set of equations, and to model non-resolved scales by closures derived from transported probability density functions (PDF) for velocity fluctuations. Effective numerical methods for PDF transport employ the equivalence between the Fokker-Planck equation for the PDF and a Generalized Langevin Model (GLM), and compute the PDF by transporting a set of sampling particles by GLM (Pope (1985) [1]). The natural representation of GLM is a system of stochastic differential equations in a Lagrangian reference frame, typically solved by particle methods. A representation in a Eulerian reference frame, however, has the potential to significantly reduce computational effort and to allow for the seamless integration into a Eulerian-frame numerical flow solver. GLM in a Eulerian frame (GLMEF) formally corresponds to the nonlinear fluctuating hydrodynamic equations derived by Nakamura and Yoshimori (2009) [12]. Unlike the more common Landau-Lifshitz Navier-Stokes (LLNS) equations these equations are derived from the underdamped Langevin equation and are not based on a local equilibrium assumption. Similarly to LLNS equations the numerical solution of GLMEF requires special considerations. In this paper we investigate different numerical approaches to solving GLMEF with respect to the correct representation of stochastic properties of the solution. We find that a discretely conservative staggered finite-difference scheme, adapted from a scheme originally proposed for turbulent incompressible flow, in conjunction with a strongly stable (for non-stochastic PDE) Runge-Kutta method performs better for GLMEF than schemes adopted from those proposed previously for the LLNS. We show that equilibrium stochastic fluctuations are correctly reproduced.

  8. Application and development of the Schwinger multichannel scattering theory and the partial differential equation theory of electron-molecule scattering

    NASA Technical Reports Server (NTRS)

    Weatherford, Charles A.

    1993-01-01

    One version of the multichannel theory for electron-target scattering based on the Schwinger variational principle, the SMC method, requires the introduction of a projection parameter. The role of the projection parameter a is investigated and it is shown that the principal-value operator in the SMC equation is Hermitian regardless of the value of a as long as it is real and nonzero. In a basis that is properly orthonormalizable, the matrix representation of this operator is also Hermitian. The use of such basis is consistent with the Schwinger variational principle because the Lippmann-Schwinger equation automatically builds in the correct boundary conditions. Otherwise, an auxiliary condition needs to be introduced, and Takatsuka and McKoy's original value of a is one of the three possible ways to achieve Hermiticity. In all cases but one, a can be uncoupled from the Hermiticity condition and becomes a free parameter. An equation for a based on the variational stability of the scattering amplitude is derived; its solution has an interesting property that the scattering amplitude from a converged SMC calculation is independent of the choice of a even though the SMC operator itself is a-dependent. This property provides a sensitive test of the convergence of the calculation. For a static-exchange calculation, the convergence requirement only depends on the completeness of the one-electron basis, but for a general multichannel case, the a-invariance in the scattering amplitude requires both the one-electron basis and the N plus 1-electron basis to be complete. The role of a in the SMC equation and the convergence property are illustrated using two examples: e-CO elastic scattering in the static-exchange approximation, and a two-state treatment of the e-H2 Chi(sup 1)Sigma(sub g)(+) yields b(sup 3)Sigma(sub u)(+) excitation.

  9. PyR@TE. Renormalization group equations for general gauge theories

    NASA Astrophysics Data System (ADS)

    Lyonnet, F.; Schienbein, I.; Staub, F.; Wingerter, A.

    2014-03-01

    Although the two-loop renormalization group equations for a general gauge field theory have been known for quite some time, deriving them for specific models has often been difficult in practice. This is mainly due to the fact that, albeit straightforward, the involved calculations are quite long, tedious and prone to error. The present work is an attempt to facilitate the practical use of the renormalization group equations in model building. To that end, we have developed two completely independent sets of programs written in Python and Mathematica, respectively. The Mathematica scripts will be part of an upcoming release of SARAH 4. The present article describes the collection of Python routines that we dubbed PyR@TE which is an acronym for “Python Renormalization group equations At Two-loop for Everyone”. In PyR@TE, once the user specifies the gauge group and the particle content of the model, the routines automatically generate the full two-loop renormalization group equations for all (dimensionless and dimensionful) parameters. The results can optionally be exported to LaTeX and Mathematica, or stored in a Python data structure for further processing by other programs. For ease of use, we have implemented an interactive mode for PyR@TE in form of an IPython Notebook. As a first application, we have generated with PyR@TE the renormalization group equations for several non-supersymmetric extensions of the Standard Model and found some discrepancies with the existing literature. Catalogue identifier: AERV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AERV_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 924959 No. of bytes in distributed program, including test data, etc.: 495197 Distribution format: tar.gz Programming language: Python. Computer: Personal computer. Operating system: Tested on Fedora 15, MacOS 10 and 11, Ubuntu 12. Classification: 11.1. External routines: SymPy, PyYAML, NumPy, IPython, SciPy Nature of problem: Deriving the renormalization group equations for a general quantum field theory. Solution method: Group theory, tensor algebra Running time: Tens of seconds per model (one-loop), tens of minutes (two-loop)

  10. Transient oscillations in a macroscopic effective theory of the Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Bazow, Dennis; Martinez, Mauricio; Heinz, Ulrich

    2016-02-01

    A new transient effective theory of the relativistic Boltzmann equation is derived for locally momentum-anisotropic systems. In the expansion of the distribution function around a local "quasi-equilibrium" state, a nonhydrodynamic dynamical degree of freedom is introduced at leading order that breaks local momentum isotropy. By replacing the deviation of the distribution function from this quasi-equilibrium state in terms of moments of the leading-order distribution and applying a systematic power-counting scheme that orders the nonhydrodynamic modes by their microscopic time scales, a closed set of equations for the dynamical degrees of freedom is obtained. Truncating this set at the level of the slowest nonhydroynamic mode, we find that it exhibits transient oscillatory behavior—a phenomenon previously found only in strongly coupled theories, where it appears to be generic. In weakly coupled systems described by the Boltzmann equation, these transient oscillations depend on the breaking of local momentum isotropy being treated nonperturbatively at leading order in the expansion of the distribution function.

  11. Quantum theory as a description of robust experiments: Derivation of the Pauli equation

    SciTech Connect

    De Raedt, Hans; Katsnelson, Mikhail I.; Donker, Hylke C.; Michielsen, Kristel

    2015-08-15

    It is shown that the Pauli equation and the concept of spin naturally emerge from logical inference applied to experiments on a charged particle under the conditions that (i) space is homogeneous (ii) the observed events are logically independent, and (iii) the observed frequency distributions are robust with respect to small changes in the conditions under which the experiment is carried out. The derivation does not take recourse to concepts of quantum theory and is based on the same principles which have already been shown to lead to e.g. the Schrödinger equation and the probability distributions of pairs of particles in the singlet or triplet state. Application to Stern–Gerlach experiments with chargeless, magnetic particles, provides additional support for the thesis that quantum theory follows from logical inference applied to a well-defined class of experiments. - Highlights: • The Pauli equation is obtained through logical inference applied to robust experiments on a charged particle. • The concept of spin appears as an inference resulting from the treatment of two-valued data. • The same reasoning yields the quantum theoretical description of neutral magnetic particles. • Logical inference provides a framework to establish a bridge between objective knowledge gathered through experiments and their description in terms of concepts.

  12. Chiral transport equation from the quantum Dirac Hamiltonian and the on-shell effective field theory

    NASA Astrophysics Data System (ADS)

    Manuel, Cristina; Torres-Rincon, Juan M.

    2014-10-01

    We derive the relativistic chiral transport equation for massless fermions and antifermions by performing a semiclassical Foldy-Wouthuysen diagonalization of the quantum Dirac Hamiltonian. The Berry connection naturally emerges in the diagonalization process to modify the classical equations of motion of a fermion in an electromagnetic field. We also see that the fermion and antifermion dispersion relations are corrected at first order in the Planck constant by the Berry curvature, as previously derived by Son and Yamamoto for the particular case of vanishing temperature. Our approach does not require knowledge of the state of the system, and thus it can also be applied at high temperature. We provide support for our result by an alternative computation using an effective field theory for fermions and antifermions: the on-shell effective field theory. In this formalism, the off-shell fermionic modes are integrated out to generate an effective Lagrangian for the quasi-on-shell fermions/antifermions. The dispersion relation at leading order exactly matches the result from the semiclassical diagonalization. From the transport equation, we explicitly show how the axial and gauge anomalies are not modified at finite temperature and density despite the incorporation of the new dispersion relation into the distribution function.

  13. Field theory and weak Euler-Lagrange equation for classical particle-field systems.

    PubMed

    Qin, Hong; Burby, Joshua W; Davidson, Ronald C

    2014-10-01

    It is commonly believed as a fundamental principle that energy-momentum conservation of a physical system is the result of space-time symmetry. However, for classical particle-field systems, e.g., charged particles interacting through self-consistent electromagnetic or electrostatic fields, such a connection has only been cautiously suggested. It has not been formally established. The difficulty is due to the fact that the dynamics of particles and the electromagnetic fields reside on different manifolds. We show how to overcome this difficulty and establish the connection by generalizing the Euler-Lagrange equation, the central component of a field theory, to a so-called weak form. The weak Euler-Lagrange equation induces a new type of flux, called the weak Euler-Lagrange current, which enters conservation laws. Using field theory together with the weak Euler-Lagrange equation developed here, energy-momentum conservation laws that are difficult to find otherwise can be systematically derived from the underlying space-time symmetry. PMID:25375609

  14. Field theory and weak Euler-Lagrange equation for classical particle-field systems

    NASA Astrophysics Data System (ADS)

    Qin, Hong; Burby, Joshua W.; Davidson, Ronald C.

    2014-10-01

    It is commonly believed as a fundamental principle that energy-momentum conservation of a physical system is the result of space-time symmetry. However, for classical particle-field systems, e.g., charged particles interacting through self-consistent electromagnetic or electrostatic fields, such a connection has only been cautiously suggested. It has not been formally established. The difficulty is due to the fact that the dynamics of particles and the electromagnetic fields reside on different manifolds. We show how to overcome this difficulty and establish the connection by generalizing the Euler-Lagrange equation, the central component of a field theory, to a so-called weak form. The weak Euler-Lagrange equation induces a new type of flux, called the weak Euler-Lagrange current, which enters conservation laws. Using field theory together with the weak Euler-Lagrange equation developed here, energy-momentum conservation laws that are difficult to find otherwise can be systematically derived from the underlying space-time symmetry.

  15. Schwinger-Dyson equations in large-N quantum field theories and nonlinear random processes

    SciTech Connect

    Buividovich, P. V.

    2011-02-15

    We propose a stochastic method for solving Schwinger-Dyson equations in large-N quantum field theories. Expectation values of single-trace operators are sampled by stationary probability distributions of the so-called nonlinear random processes. The set of all the histories of such processes corresponds to the set of all planar diagrams in the perturbative expansions of the expectation values of singlet operators. We illustrate the method on examples of the matrix-valued scalar field theory and the Weingarten model of random planar surfaces on the lattice. For theories with compact field variables, such as sigma models or non-Abelian lattice gauge theories, the method does not converge in the physically most interesting weak-coupling limit. In this case one can absorb the divergences into a self-consistent redefinition of expansion parameters. A stochastic solution of the self-consistency conditions can be implemented as a 'memory' of the random process, so that some parameters of the process are estimated from its previous history. We illustrate this idea on the two-dimensional O(N) sigma model. The extension to non-Abelian lattice gauge theories is discussed.

  16. Cosmology in generalized Horndeski theories with second-order equations of motion

    NASA Astrophysics Data System (ADS)

    Kase, Ryotaro; Tsujikawa, Shinji

    2014-08-01

    We study the cosmology of an extended version of Horndeski theories with second-order equations of motion on the flat Friedmann-Lemaître-Robertson-Walker background. In addition to a dark energy field χ associated with the gravitational sector, we take into account multiple scalar fields ϕI (I =1,2,…,N-1) characterized by the Lagrangians P(I)(XI) with XI=∂μϕI∂μϕI. These additional scalar fields can model the perfect fluids of radiation and nonrelativistic matter. We derive propagation speeds of scalar and tensor perturbations as well as conditions for the absence of ghosts. The theories beyond Horndeski induce nontrivial modifications to all the propagation speeds of N scalar fields, but the modifications to those for the matter fields ϕI are generally suppressed relative to that for the dark energy field χ. We apply our results to the covariantized Galileon with an Einstein-Hilbert term in which partial derivatives of the Minkowski Galileon are replaced by covariant derivatives. Unlike the covariant Galileon with second-order equations of motion in general space-time, the scalar propagation speed square cs12 associated with the field χ becomes negative during the matter era for late-time tracking solutions, so the two Galileon theories can be clearly distinguished at the level of linear cosmological perturbations.

  17. Kinematic assumptions and their consequences on the structure of field equations in continuum dislocation theory

    NASA Astrophysics Data System (ADS)

    Silbermann, C. B.; Ihlemann, J.

    2016-03-01

    Continuum Dislocation Theory (CDT) relates gradients of plastic deformation in crystals with the presence of geometrically necessary dislocations. Therefore, the dislocation tensor is introduced as an additional thermodynamic state variable which reflects tensorial properties of dislocation ensembles. Moreover, the CDT captures both the strain energy from the macroscopic deformation of the crystal and the elastic energy of the dislocation network, as well as the dissipation of energy due to dislocation motion. The present contribution deals with the geometrically linear CDT. More precise, the focus is on the role of dislocation kinematics for single and multi-slip and its consequences on the field equations. Thereby, the number of active slip systems plays a crucial role since it restricts the degrees of freedom of plastic deformation. Special attention is put on the definition of proper, well-defined invariants of the dislocation tensor in order to avoid any spurious dependence of the resulting field equations on the coordinate system. It is shown how a slip system based approach can be in accordance with the tensor nature of the involved quantities. At first, only dislocation glide in one active slip system of the crystal is allowed. Then, the special case of two orthogonal (interacting) slip systems is considered and the governing field equations are presented. In addition, the structure and symmetry of the backstress tensor is investigated from the viewpoint of thermodynamical consistency. The results will again be used in order to facilitate the set of field equations and to prepare for a robust numerical implementation.

  18. One parameter family of master equations for logistic growth and BCM theory

    NASA Astrophysics Data System (ADS)

    De Oliveira, L. R.; Castellani, C.; Turchetti, G.

    2015-02-01

    We propose a one parameter family of master equations, for the evolution of a population, having the logistic equation as mean field limit. The parameter α determines the relative weight of linear versus nonlinear terms in the population number n ⩽ N entering the loss term. By varying α from 0 to 1 the equilibrium distribution changes from maximum growth to almost extinction. The former is a Gaussian centered at n = N, the latter is a power law peaked at n = 1. A bimodal distribution is observed in the transition region. When N grows and tends to ∞, keeping the value of α fixed, the distribution tends to a Gaussian centered at n = N whose limit is a delta function corresponding to the stable equilibrium of the mean field equation. The choice of the master equation in this family depends on the equilibrium distribution for finite values of N. The presence of an absorbing state for n = 0 does not change this picture since the extinction mean time grows exponentially fast with N. As a consequence for α close to zero extinction is not observed, whereas when α approaches 1 the relaxation to a power law is observed before extinction occurs. We extend this approach to a well known model of synaptic plasticity, the so called BCM theory in the case of a single neuron with one or two synapses.

  19. Pure gauge configurations and tachyon solutions to string field theories equations of motion

    NASA Astrophysics Data System (ADS)

    Aref'eva, Irina Ya.; Gorbachev, Roman V.; Grigoryev, Dmitry A.; Khromov, Pavel N.; Maltsev, Maxim V.; Medvedev, Peter B.

    2009-05-01

    In construction of analytical solutions to open string field theories pure gauge configurations parameterized by wedge states play an essential role. These pure gauge configurations are constructed as perturbation expansions and to guaranty that these configurations are asymptotical solutions to equations of motion one needs to study convergence of the perturbation expansions. We demonstrate that for the large parameter of the perturbation expansion these pure gauge truncated configurations give divergent contributions to the equation of motion on the subspace of the wedge states. We perform this demonstration numerically for the pure gauge configurations related to tachyon solutions for the bosonic and NS fermionic SFT. By the numerical calculations we also show that the perturbation expansions are cured by adding extra terms. These terms are nothing but the terms necessary to make valued the Sen conjectures.

  20. Raychaudhuri equation in the self-consistent Einstein-Cartan theory with spin-density

    NASA Technical Reports Server (NTRS)

    Fennelly, A. J.; Krisch, Jean P.; Ray, John R.; Smalley, Larry L.

    1988-01-01

    The physical implications of the Raychaudhuri equation for a spinning fluid in a Riemann-Cartan spacetime is developed and discussed using the self-consistent Lagrangian based formulation for the Einstein-Cartan theory. It was found that the spin-squared terms contribute to expansion (inflation) at early times and may lead to a bounce in the final collapse. The relationship between the fluid's vorticity and spin angular velocity is clarified and the effect of the interaction terms between the spin angular velocity and the spin in the Raychaudhuri equation investigated. These results should prove useful for studies of systems with an intrinsic spin angular momentum in extreme astrophysical or cosmological problems.

  1. Elasticity theory equations and fracture condition for materials of varying moduli

    SciTech Connect

    Oleinikov, A.I.

    1986-11-01

    Many massive rocks and composite materials belong to the class of materials of varying moduli with definite distinct deformation and strength properties under tension and compression. The results of experiments indicate that the difference between the properties of materials of different moduli is not limited to tension and compression cases but can also appear clearly for any change in the form of the state of stress. Elasticity theory equations are constructed here to describe the strain of materials of varying moduli as well as the dependence of the strength properties on the form of the state of strain. Tests were done on coal, limestone, diabase and cement and results are shown. Using the dependencies obtained, Poisson's ratio and the elastic modulus can be calculated for these rocks. The equations and conditions of fracture proposed, are written in a simple invariant form.

  2. WKB theory of wave tunneling for Hermitian and nearly Hermitian vector systems of integral equations

    NASA Astrophysics Data System (ADS)

    Kull, H. J.; Kashuba, R. J.; Berk, H. L.

    1989-11-01

    A general theory of wave tunneling in one dimension for Hermitian and nearly Hermitian vector systems of integral equations is presented. It describes mode conversion in terms of the general dielectric tensor of the medium and properly accounts for the forward and backward nature of the waves without regard to specific models. Energy conservation in the WKB approximation can be obtained for general Hermitian systems by the use of modified Furry rules that are similar to those used by Heading for second-order differential equations. Wave energy absorption can then be calculated perturbatively using the conservation properties of the dominant Hermitian operator. Operational graphical rules are developed to construct global wave solutions and to determine the direction of energy flow for spatially disconnected roots. In principle, these rules could be applied to systems with arbitrary mode complexity. Coupling coefficients for wave tunneling problems with up to four interacting modes are calculated explicitly.

  3. Polaronic quantum master equation theory of inelastic and coherent resonance energy transfer for soft systems

    SciTech Connect

    Yang Lei; Devi, Murali; Jang, Seogjoo

    2012-07-14

    This work extends the theory of coherent resonance energy transfer [S. Jang, J. Chem. Phys. 131, 164101 (2009)] by including quantum mechanical inelastic effects due to modulation of donor-acceptor electronic coupling. Within the approach of the second order time local quantum master equation (QME) in the polaron picture and under the assumption that the bath degrees of freedom modulating the electronic coupling are independent of other modes, a general time evolution equation for the reduced system density operator is derived. Detailed expressions for the relaxation operators and inhomogeneous terms of the QME are then derived for three specific models of modulation in distance, axial angle, and dihedral angle, which are all approximated by harmonic oscillators. Numerical tests are conducted for a set of model parameters. Model calculation shows that the torsional modulation can make significant contribution to the relaxation and dephasing mechanisms.

  4. Polaronic quantum master equation theory of inelastic and coherent resonance energy transfer for soft systems

    NASA Astrophysics Data System (ADS)

    Yang, Lei; Devi, Murali; Jang, Seogjoo

    2012-07-01

    This work extends the theory of coherent resonance energy transfer [S. Jang, J. Chem. Phys. 131, 164101 (2009)], 10.1063/1.3247899 by including quantum mechanical inelastic effects due to modulation of donor-acceptor electronic coupling. Within the approach of the second order time local quantum master equation (QME) in the polaron picture and under the assumption that the bath degrees of freedom modulating the electronic coupling are independent of other modes, a general time evolution equation for the reduced system density operator is derived. Detailed expressions for the relaxation operators and inhomogeneous terms of the QME are then derived for three specific models of modulation in distance, axial angle, and dihedral angle, which are all approximated by harmonic oscillators. Numerical tests are conducted for a set of model parameters. Model calculation shows that the torsional modulation can make significant contribution to the relaxation and dephasing mechanisms.

  5. Constraint equations for heavy-to-light currents in soft-collinear effective theory

    NASA Astrophysics Data System (ADS)

    Arnesen, Christian M.; Kundu, Joydip; Stewart, Iain W.

    2005-12-01

    A complete basis for the next-to-next-to leading order heavy-to-light currents in the soft-collinear effective theory is constructed. Reparametrization invariance is imposed by deriving constraint equations. Their solutions give the set of allowed Dirac structures as well as relations between the Wilson coefficients of operators that appear at different orders in the power expansion. The completeness of reparametrization invariance constraints derived on a projected surface is investigated. We also discuss the universality of the ultrasoft Wilson line with boundary conditions.

  6. Poisson equation for the Mercedes diagram in string theory at genus one

    NASA Astrophysics Data System (ADS)

    Basu, Anirban

    2016-03-01

    The Mercedes diagram has four trivalent vertices which are connected by six links such that they form the edges of a tetrahedron. This three-loop Feynman diagram contributes to the {D}12{{ R }}4 amplitude at genus one in type II string theory, where the vertices are the points of insertion of the graviton vertex operators, and the links are the scalar propagators on the toroidal worldsheet. We obtain a modular invariant Poisson equation satisfied by the Mercedes diagram, where the source terms involve one- and two-loop Feynman diagrams. We calculate its contribution to the {D}12{{ R }}4 amplitude.

  7. Renormalization-group theory for the phase-field crystal equation

    NASA Astrophysics Data System (ADS)

    Athreya, Badrinarayan P.; Goldenfeld, Nigel; Dantzig, Jonathan A.

    2006-07-01

    We derive a set of rotationally covariant amplitude equations for use in multiscale simulation of the two-dimensional phase-field crystal model by a variety of renormalization-group (RG) methods. We show that the presence of a conservation law introduces an ambiguity in operator ordering in the RG procedure, which we show how to resolve. We compare our analysis with standard multiple-scale techniques, where identical results can be obtained with greater labor, by going to sixth order in perturbation theory, and by assuming the correct scaling of space and time.

  8. Kinetic theory based wave-particle splitting scheme for Euler equations

    NASA Astrophysics Data System (ADS)

    Rao, S. V. R.; Deshpande, S. M.

    1992-11-01

    A new upwind wave-particle splitting scheme is developed, based on the connection between the kinetic theory of gased and Euler equations and using the concept of thermal velocity. The new upwind method is applied to the standard one-dimensional shock tube problem and to the problem of two-dimensional shock reflection from a flat plate. Results for the two-dimensional problem showed that the new scheme is much less dissipative than the kinetic flux vector splitting scheme of Deshpande (1986) and Mandal (1989).

  9. Thin airfoil theory based on approximate solution of the transonic flow equation

    NASA Technical Reports Server (NTRS)

    Spreiter, John R; Alksne, Alberta Y

    1958-01-01

    A method is presented for the approximate solution of the nonlinear equations of transonic flow theory. Solutions are found for two-dimensional flows at a Mach number of 1 and for purely subsonic and purely supersonic flows. Results are obtained in closed analytic form for a large and significant class of nonlifting airfoils. At a Mach number of 1 general expressions are given for the pressure distribution on an airfoil of specified geometry and for the shape of an airfoil having a prescribed pressure distribution. Extensive comparisons are made with available data, particularly for a Mach number of 1, and with existing solutions.

  10. Thin airfoil theory based on approximate solution of the transonic flow equation

    NASA Technical Reports Server (NTRS)

    Spreiter, John R; Alksne, Alberta Y

    1957-01-01

    A method is presented for the approximate solution of the nonlinear equations transonic flow theory. Solutions are found for two-dimensional flows at a Mach number of 1 and for purely subsonic and purely supersonic flows. Results are obtained in closed analytic form for a large and significant class of nonlifting airfoils. At a Mach number of 1 general expressions are given for the pressure distribution on an airfoil of specified geometry and for the shape of an airfoil having a prescribed pressure distribution. Extensive comparisons are made with available data, particularly for a Mach number of 1, and with existing solutions.

  11. Slender-Body Theory Based On Approximate Solution of the Transonic Flow Equation

    NASA Technical Reports Server (NTRS)

    Spreiter, John R.; Alksne, Alberta Y.

    1959-01-01

    Approximate solution of the nonlinear equations of the small disturbance theory of transonic flow are found for the pressure distribution on pointed slender bodies of revolution for flows with free-stream, Mach number 1, and for flows that are either purely subsonic or purely supersonic. These results are obtained by application of a method based on local linearization that was introduced recently in the analysis of similar problems in two-dimensional flows. The theory is developed for bodies of arbitrary shape, and specific results are given for cone-cylinders and for parabolic-arc bodies at zero angle of attack. All results are compared either with existing theoretical results or with experimental data.

  12. Matching Pion-Nucleon Roy-Steiner Equations to Chiral Perturbation Theory

    NASA Astrophysics Data System (ADS)

    Hoferichter, Martin; Ruiz de Elvira, Jacobo; Kubis, Bastian; Meißner, Ulf-G.

    2015-11-01

    We match the results for the subthreshold parameters of pion-nucleon scattering obtained from a solution of Roy-Steiner equations to chiral perturbation theory up to next-to-next-to-next-to-leading order, to extract the pertinent low-energy constants including a comprehensive analysis of systematic uncertainties and correlations. We study the convergence of the chiral series by investigating the chiral expansion of threshold parameters up to the same order and discuss the role of the Δ (1232 ) resonance in this context. Results for the low-energy constants are also presented in the counting scheme usually applied in chiral nuclear effective field theory, where they serve as crucial input to determine the long-range part of the nucleon-nucleon potential as well as three-nucleon forces.

  13. Equation of state of hot and dense QCD: resummed perturbation theory confronts lattice data

    NASA Astrophysics Data System (ADS)

    Mogliacci, Sylvain; Andersen, Jens O.; Strickland, Michael; Su, Nan; Vuorinen, Aleksi

    2013-12-01

    We perform a detailed analysis of the predictions of resummed perturbation theory for the pressure and the second-, fourth-, and sixth-order diagonal quark number susceptibilities in a hot and dense quark-gluon plasma. First, we present an exact one-loop calculation of the equation of state within hard-thermal-loop perturbation theory (HTLpt) and compare it to a previous one-loop HTLpt calculation that employed an expansion in the ratios of thermal masses and the temperature. We find that this expansion converges reasonably fast. We then perform a resummation of the existing four-loop weak coupling expression for the pressure, motivated by dimensional reduction. Finally, we compare the exact one-loop HTLpt and resummed dimensional reduction results with state-of-the-art lattice calculations and a recent mass-expanded three-loop HTLpt calculation.

  14. Advancing towards constitutive equations for the metal industry via the LEDS theory

    NASA Astrophysics Data System (ADS)

    Kuhlmann-Wilsdorf, Doris

    2004-02-01

    A prime objective in the development of crystal dislocation theory has been, and at any rate should be, constitutive equations for practical use in the metal forming industry. Protracted controversies regarding workhardening theory have frustrated this goal for the past seven decades. They are fueled by the paradox that plastic deformation is a prime example for the second law of thermodynamics in converting mechanical work into heat with good efficiency, even while in seeming opposition to the second law it typically raises the internal energy of the deformed material. The low-energy dislocation structures (LEDS) theory resolves this difficulty by showing that, as always in inanimate nature, so also plastic deformation proceeds close to minimum free energy. Indeed recent evidence based on deformation band structures proves that plastic deformation typically proceeds very close to minimum energy among the accessible configurations. While plastic strain raises the flow stress, in ductile crystalline materials mostly through generating dislocation structures, but also through twins, kink bands, microcracks and others, Newton’s third law, i.e., force equilibrium, is always stringently obeyed. Therefore, deformation dislocation structures are in thermal equilibrium as long as the stress that generated them remains in place. Based on this concept of free energy minimization, the LEDS theory has long since explained, at least semiquantitatively, all significant aspects of metal strength and deformation, as well as the effects of heat treatments. The LEDS theory is the special case, namely, as pertaining to dislocation structures, of the more general low-energy structures (LEDS) theory that governs all types of deformation independent of the deformation mechanism, and that operates in all types of materials, including plastics.

  15. Advancing towards constitutive equations for the metal industry via the LEDS theory

    NASA Astrophysics Data System (ADS)

    Kuhlmann-Wilsdorf, Doris

    2004-02-01

    A prime objective in the development of crystal dislocation theory has been, and at any rate should be, constitutive equations for practical use in the metal forming industry. Protracted controversies regarding workhardening theory have frustrated this goal for the past seven decades. The are fueled by the paradox that plastic deformation is a prime example for the second law of thermodynamics in converting mechanical work into heat with good efficiency, even while in seeming opposition to the second law it typically raises the internal energy of the deformed material. The low-energy dislocation structures (LEDS) theory resolves this difficulty by showing that, as always in inanimate nature, so also plastic deformation proceeds close to minimum free energy. Indeed recent evidence based on deformation band structures proves that plastic deformation typically proceeds very close to minimum energy among the accessible configurations. White plastic strain raises the flow stress, in ductile crystalline materials mostly through generating dislocation structures, but also through twins, kink bands, microcracks and others, Newton’s third law, i.e., force equilibrium, is always stringently obeyed. Therefore, deformation dislocation structures are in thermal equilibrium as long as the stress that generated them remains in place. Based on this concept of free energy minimization, the LEDS theory has long since explained, at least semiquantitatively, all significant aspects of metal strength and deformation, as well as the effects of heat treatments. The LEDS theory is the special case, namely, as pertaining to dislocation structures, of the more general low-energy structures (LEDS) theory that governs all types of deformation independent of the deformation mechanism, and that operates in all types of materials, including plastics.

  16. Stochastic differential equations and turbulent dispersion

    NASA Technical Reports Server (NTRS)

    Durbin, P. A.

    1983-01-01

    Aspects of the theory of continuous stochastic processes that seem to contribute to an understanding of turbulent dispersion are introduced and the theory and philosophy of modelling turbulent transport is emphasized. Examples of eddy diffusion examined include shear dispersion, the surface layer, and channel flow. Modeling dispersion with finite-time scale is considered including the Langevin model for homogeneous turbulence, dispersion in nonhomogeneous turbulence, and the asymptotic behavior of the Langevin model for nonhomogeneous turbulence.

  17. Spectral methods for the equations of classical density-functional theory: relaxation dynamics of microscopic films.

    PubMed

    Yatsyshin, Petr; Savva, Nikos; Kalliadasis, Serafim

    2012-03-28

    We propose a numerical scheme based on the Chebyshev pseudo-spectral collocation method for solving the integral and integro-differential equations of the density-functional theory and its dynamic extension. We demonstrate the exponential convergence of our scheme, which typically requires much fewer discretization points to achieve the same accuracy compared to conventional methods. This discretization scheme can also incorporate the asymptotic behavior of the density, which can be of interest in the investigation of open systems. Our scheme is complemented with a numerical continuation algorithm and an appropriate time stepping algorithm, thus constituting a complete tool for an efficient and accurate calculation of phase diagrams and dynamic phenomena. To illustrate the numerical methodology, we consider an argon-like fluid adsorbed on a Lennard-Jones planar wall. First, we obtain a set of phase diagrams corresponding to the equilibrium adsorption and compare our results obtained from different approximations to the hard sphere part of the free energy functional. Using principles from the theory of sub-critical dynamic phase field models, we formulate the time-dependent equations which describe the evolution of the adsorbed film. Through dynamic considerations we interpret the phase diagrams in terms of their stability. Simulations of various wetting and drying scenarios allow us to rationalize the dynamic behavior of the system and its relation to the equilibrium properties of wetting and drying. PMID:22462841

  18. Sum rule for response function in nonequilibrium Langevin systems

    NASA Astrophysics Data System (ADS)

    Yuge, Tatsuro

    2010-11-01

    We derive general properties of the linear-response functions of nonequilibrium steady states in Langevin systems. These correspond to extension of the results which were recently found in Hamiltonian systems [A. Shimizu and T. Yuge, J. Phys. Soc. Jpn. 79, 013002 (2010)10.1143/JPSJ.79.013002]. We discuss one of the properties, the sum rule for the response function, in particular detail. We show that the sum rule for the response function of the velocity holds in the underdamped case, whereas it is violated in the overdamped case. This implies that the overdamped Langevin models should be used with great care. We also investigate the relation of the sum rule to an equality on the energy dissipation in nonequilibrium Langevin systems, which was derived by Harada and Sasa.

  19. Toward a General Theory for Multiphase Turbulence Part I: Development and Gauging of the Model Equations

    SciTech Connect

    B. A. Kashiwa; W. B. VanderHeyden

    2000-12-01

    A formalism for developing multiphase turbulence models is introduced by analogy to the phenomenological method used for single-phase turbulence. A sample model developed using the formalism is given in detail. The procedure begins with ensemble averaging of the exact conservation equations, with closure accomplished by using a combination of analytical and experimental results from the literature. The resulting model is applicable to a wide range of common multiphase flows including gas-solid, liquid-solid and gas-liquid (bubbly) flows. The model is positioned for ready extension to three-phase turbulence, or for use in two-phase turbulence in which one phase is accounted for in multiple size classes, representing polydispersivity. The formalism is expected to suggest directions toward a more fundamentally based theory, similar to the way that early work in single-phase turbulence has led to the spectral theory. The approach is unique in that a portion of the total energy decay rate is ascribed to each phase, as is dictated by the exact averaged equations, and results in a transport equation for energy decay rate associated with each phase. What follows is a straightforward definition of a turbulent viscosity for each phase, and accounts for the effect of exchange of fluctuational energy among phases on the turbulent shear viscosity. The model also accounts for the effect of slip momentum transfer among the phases on the production of turbulence kinetic energy and on the tensor character of the Reynolds stress. Collisional effects, when appropriate, are included by superposition. The model reduces to a standard form in limit of a single, pure material, and is expected to do a credible job of describing multiphase turbulent flows in a wide variety of regimes using a single set of coefficients.

  20. Langevin modelling of high-frequency Hang-Seng index data

    NASA Astrophysics Data System (ADS)

    Tang, Lei-Han

    2003-06-01

    Accurate statistical characterization of financial time series, such as compound stock indices, foreign currency exchange rates, etc., is fundamental to investment risk management, pricing of derivative products and financial decision making. Traditionally, such data were analyzed and modeled from a purely statistics point of view, with little concern on the specifics of financial markets. Increasingly, however, attention has been paid to the underlying economic forces and the collective behavior of investors. Here we summarize a novel approach to the statistical modeling of a major stock index (the Hang Seng index). Based on mathematical results previously derived in the fluid turbulence literature, we show that a Langevin equation with a variable noise amplitude correctly reproduces the ubiquitous fat tails in the probability distribution of intra-day price moves. The form of the Langevin equation suggests that, despite the extremely complex nature of financial concerns and investment strategies at the individual's level, there exist simple universal rules governing the high-frequency price move in a stock market.

  1. Two-dimensional Langevin modeling of fission dynamics of the excited compound nuclei 188Pt, 227Pa and 251Es

    NASA Astrophysics Data System (ADS)

    Eslamizadeh, H.

    2016-02-01

    A stochastic approach based on one- and two-dimensional Langevin equations is applied to calculate the pre-scission neutron multiplicity, fission probability, anisotropy of fission fragment angular distribution, fission cross section and the evaporation cross section for the compound nuclei 188Pt, 227Pa and 251Es in an intermediate range of excitation energies. The chaos weighted wall and window friction formula are used in the Langevin equations. The elongation parameter, c, is used as the first dimension and projection of the total spin of the compound nucleus onto the symmetry axis, K, considered as the second dimension in Langevin dynamical calculations. A constant dissipation coefficient of K, γK = 0.077(MeV zs)-1/2, is used in two-dimensional calculations to reproduce the above mentioned experimental data. Comparison of the theoretical results of the pre-scission neutron multiplicity, fission probability, fission cross section and the evaporation cross section with the experimental data shows that the results of two-dimensional calculations are in better agreement with the experimental data. Furthermore, it is shown that the two-dimensional Langevin equations together with a dissipation coefficient of K, γK = 0.077(MeV zs)-1/2, can satisfactorily reproduce the anisotropy of fission fragment angular distribution for the heavy compound nucleus 251Es. However, a larger value of γK = 0.250(MeV zs)-1/2 is needed to reproduce the anisotropy of fission fragment angular distribution for the lighter compound nucleus 227Pa.

  2. Equation of state of a relativistic theory from a moving frame.

    PubMed

    Giusti, Leonardo; Pepe, Michele

    2014-07-18

    We propose a new strategy for determining the equation of state of a relativistic thermal quantum field theory by considering it in a moving reference system. In this frame, an observer can measure the entropy density of the system directly from its average total momentum. In the Euclidean path integral formalism, this amounts to computing the expectation value of the off-diagonal components T(0k) of the energy-momentum tensor in the presence of shifted boundary conditions. The entropy is, thus, easily measured from the expectation value of a local observable computed at the target temperature T only. At large T, the temperature itself is the only scale which drives the systematic errors, and the lattice spacing can be tuned to perform a reliable continuum limit extrapolation while keeping finite-size effects under control. We test this strategy for the four-dimensional SU(3) Yang-Mills theory. We present precise results for the entropy density and its step-scaling function in the temperature range 0.9T(c)-20T(c). At each temperature, we consider four lattice spacings in order to extrapolate the results to the continuum limit. As a by-product, we also determine the ultraviolet finite renormalization constant of T(0k) by imposing suitable Ward identities. These findings establish this strategy as a solid, simple, and efficient method for an accurate determination of the equation of state of a relativistic thermal field theory over several orders of magnitude in T. PMID:25083632

  3. Padé Approximants for the Equation of State for Relativistic Hydrodynamics by Kinetic Theory

    NASA Astrophysics Data System (ADS)

    Tsai, Shang-Hsi; Yang, Jaw-Yen

    2015-07-01

    A two-point Padé approximant (TPPA) algorithm is developed for the equation of state (EOS) for relativistic hydrodynamic systems, which are described by the classical Maxwell-Boltzmann statistics and the semiclassical Fermi-Dirac statistics with complete degeneracy. The underlying rational function is determined by the ratios of the macroscopic state variables with various orders of accuracy taken at the extreme relativistic limits. The nonunique TPPAs are validated by Taub's inequality for the consistency of the kinetic theory and the special theory of relativity. The proposed TPPA is utilized in deriving the EOS of the dilute gas and in calculating the specific heat capacity, the adiabatic index function, and the isentropic sound speed of the ideal gas. Some general guidelines are provided for the application of an arbitrary accuracy requirement. The superiority of the proposed TPPA is manifested in manipulating the constituent polynomials of the approximants, which avoids the arithmetic complexity of struggling with the modified Bessel functions and the hyperbolic trigonometric functions arising from the relativistic kinetic theory.

  4. Heavy-flavor in-medium momentum evolution: Langevin versus Boltzmann approach

    NASA Astrophysics Data System (ADS)

    Das, Santosh K.; Scardina, Francesco; Plumari, Salvatore; Greco, Vincenzo

    2014-10-01

    The propagation of heavy quarks in the quark-gluon plasma was often treated within the framework of the Langevin equation (LV), i.e., assuming the momentum transfer is small or the scatterings are sufficiently forward peaked, small screening mass mD. We address a direct comparison between the Langevin dynamics and the Boltzmann collisional integral (BM) when a bulk medium is in equilibrium at fixed temperature. We show that unless the cross section is quite forward peaked (mD≅T) or the mass to temperature ratio is quite large (MHQ/T≳ 8-10) there are significant differences in the evolution of the p spectra and consequently on the nuclear modification factor RAA(pT). However, for charm quark we find that very similar RAA(pT) between the LV and BM can be obtained, but with a modified diffusion coefficient of about ˜15%-50% depending on the angular dependence of the cross section which regulates the momentum transfer. Studying also the momentum spread suffered by the single heavy quarks we see that at temperatures T ≳250MeV the dynamics of the scatterings is far from being of Brownian type for charm quarks. In the case of bottom quarks we essentially find no differences in the time evolution of the momentum spectra between the LV and the BM dynamics independently of the angular dependence of the cross section, at least in the range of temperature relevant for ultrarelativistic heavy-ion collisions (HICs). Finally, we have shown the possible impact of this study on RAA(pT) and v2(pT) for a realistic simulation of relativistic HICs. For larger mD the elliptic flow can be about 50% larger for the Boltzmann dynamics with respect to the Langevin. This is helpful for a simultaneous reproduction of RAA(pT) and v2(pT).

  5. Continuum regularization of gauge theory with fermions

    SciTech Connect

    Chan, H.S.

    1987-03-01

    The continuum regularization program is discussed in the case of d-dimensional gauge theory coupled to fermions in an arbitrary representation. Two physically equivalent formulations are given. First, a Grassmann formulation is presented, which is based on the two-noise Langevin equations of Sakita, Ishikawa and Alfaro and Gavela. Second, a non-Grassmann formulation is obtained by regularized integration of the matter fields within the regularized Grassmann system. Explicit perturbation expansions are studied in both formulations, and considerable simplification is found in the integrated non-Grassmann formalism.

  6. Advances in numerical solutions to integral equations in liquid state theory

    NASA Astrophysics Data System (ADS)

    Howard, Jesse J.

    Solvent effects play a vital role in the accurate description of the free energy profile for solution phase chemical and structural processes. The inclusion of solvent effects in any meaningful theoretical model however, has proven to be a formidable task. Generally, methods involving Poisson-Boltzmann (PB) theory and molecular dynamic (MD) simulations are used, but they either fail to accurately describe the solvent effects or require an exhaustive computation effort to overcome sampling problems. An alternative to these methods are the integral equations (IEs) of liquid state theory which have become more widely applicable due to recent advancements in the theory of interaction site fluids and the numerical methods to solve the equations. In this work a new numerical method is developed based on a Newton-type scheme coupled with Picard/MDIIS routines. To extend the range of these numerical methods to large-scale data systems, the size of the Jacobian is reduced using basis functions, and the Newton steps are calculated using a GMRes solver. The method is then applied to calculate solutions to the 3D reference interaction site model (RISM) IEs of statistical mechanics, which are derived from first principles, for a solute model of a pair of parallel graphene plates at various separations in pure water. The 3D IEs are then extended to electrostatic models using an exact treatment of the long-range Coulomb interactions for negatively charged walls and DNA duplexes in aqueous electrolyte solutions to calculate the density profiles and solution thermodynamics. It is found that the 3D-IEs provide a qualitative description of the density distributions of the solvent species when compared to MD results, but at a much reduced computational effort in comparison to MD simulations. The thermodynamics of the solvated systems are also qualitatively reproduced by the IE results. The findings of this work show the IEs to be a valuable tool for the study and prediction of solution phase phenomena and that such a theory can be effectively used to study complicated processes such as protein folding or protein-ligand binding strengths which depend on solvation effects.

  7. Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective

    NASA Astrophysics Data System (ADS)

    Coriani, Sonia; Pawłowski, Filip; Olsen, Jeppe; Jørgensen, Poul

    2016-01-01

    Molecular response properties for ground and excited states and for transitions between these states are defined by solving the time-dependent Schrödinger equation for a molecular system in a field of a time-periodic perturbation. In equation of motion coupled cluster (EOM-CC) theory, molecular response properties are commonly obtained by replacing, in configuration interaction (CI) molecular response property expressions, the energies and eigenstates of the CI eigenvalue equation with the energies and eigenstates of the EOM-CC eigenvalue equation. We show here that EOM-CC molecular response properties are identical to the molecular response properties that are obtained in the coupled cluster-configuration interaction (CC-CI) model, where the time-dependent Schrödinger equation is solved using an exponential (coupled cluster) parametrization to describe the unperturbed system and a linear (configuration interaction) parametrization to describe the time evolution of the unperturbed system. The equivalence between EOM-CC and CC-CI molecular response properties only holds when the CI molecular response property expressions—from which the EOM-CC expressions are derived—are determined using projection and not using the variational principle. In a previous article [F. Pawłowski, J. Olsen, and P. Jørgensen, J. Chem. Phys. 142, 114109 (2015)], it was stated that the equivalence between EOM-CC and CC-CI molecular response properties only held for a linear response function, whereas quadratic and higher order response functions were mistakenly said to differ in the two approaches. Proving the general equivalence between EOM-CC and CC-CI molecular response properties is a challenging task, that is undertaken in this article. Proving this equivalence not only corrects the previous incorrect statement but also first and foremost leads to a new, time-dependent, perspective for understanding the basic assumptions on which the EOM-CC molecular response property expressions are founded. Further, the equivalence between EOM-CC and CC-CI molecular response properties highlights how static molecular response properties can be obtained from finite-field EOM-CC energy calculations.

  8. Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective.

    PubMed

    Coriani, Sonia; Pawłowski, Filip; Olsen, Jeppe; Jørgensen, Poul

    2016-01-14

    Molecular response properties for ground and excited states and for transitions between these states are defined by solving the time-dependent Schrödinger equation for a molecular system in a field of a time-periodic perturbation. In equation of motion coupled cluster (EOM-CC) theory, molecular response properties are commonly obtained by replacing, in configuration interaction (CI) molecular response property expressions, the energies and eigenstates of the CI eigenvalue equation with the energies and eigenstates of the EOM-CC eigenvalue equation. We show here that EOM-CC molecular response properties are identical to the molecular response properties that are obtained in the coupled cluster-configuration interaction (CC-CI) model, where the time-dependent Schrödinger equation is solved using an exponential (coupled cluster) parametrization to describe the unperturbed system and a linear (configuration interaction) parametrization to describe the time evolution of the unperturbed system. The equivalence between EOM-CC and CC-CI molecular response properties only holds when the CI molecular response property expressions-from which the EOM-CC expressions are derived-are determined using projection and not using the variational principle. In a previous article [F. Pawłowski, J. Olsen, and P. Jørgensen, J. Chem. Phys. 142, 114109 (2015)], it was stated that the equivalence between EOM-CC and CC-CI molecular response properties only held for a linear response function, whereas quadratic and higher order response functions were mistakenly said to differ in the two approaches. Proving the general equivalence between EOM-CC and CC-CI molecular response properties is a challenging task, that is undertaken in this article. Proving this equivalence not only corrects the previous incorrect statement but also first and foremost leads to a new, time-dependent, perspective for understanding the basic assumptions on which the EOM-CC molecular response property expressions are founded. Further, the equivalence between EOM-CC and CC-CI molecular response properties highlights how static molecular response properties can be obtained from finite-field EOM-CC energy calculations. PMID:26772549

  9. Stochastic quantization of real-time thermal field theory

    SciTech Connect

    Aguiar, T. C. de; Svaiter, N. F.; Menezes, G.

    2010-10-15

    We use the stochastic quantization method to obtain the free scalar propagator of a finite temperature field theory formulated in the Minkowski space-time. First, we use the Markovian stochastic quantization approach to present the two-point function of the theory. Second, we assume a Langevin equation with a memory kernel and a colored noise. The convergence of the Markovian and non-Markovian stochastic processes in the asymptotic limit of the fictitious time is obtained. Our formalism can be the starting point to discuss systems at finite temperature out of equilibrium.

  10. Diffusion in the special theory of relativity.

    PubMed

    Herrmann, Joachim

    2009-11-01

    The Markovian diffusion theory is generalized within the framework of the special theory of relativity. Since the velocity space in relativity is a hyperboloid, the mathematical stochastic calculus on Riemanian manifolds can be applied but adopted here to the velocity space. A generalized Langevin equation in the fiber space of position, velocity, and orthonormal velocity frames is defined from which the generalized relativistic Kramers equation in the phase space in external force fields is derived. The obtained diffusion equation is invariant under Lorentz transformations and its stationary solution is given by the Jüttner distribution. Besides, a nonstationary analytical solution is derived for the example of force-free relativistic diffusion. PMID:20364950

  11. Integral-equation approach to the weak-field asymptotic theory of tunneling ionization

    NASA Astrophysics Data System (ADS)

    Dnestryan, Andrey I.; Tolstikhin, Oleg I.

    2016-03-01

    An integral equation approach to the weak-field asymptotic theory (WFAT) of tunneling ionization is developed. An integral representation for the exact partial amplitudes of ionization into parabolic channels is derived. The WFAT expansion for the ionization rate follows immediately from this relation. Integral representations for the coefficients in the expansion are obtained. The integrals accumulate where the ionizing orbital has large amplitude and are not sensitive to its behavior in the asymptotic region. Hence, these formulas enable one to reliably calculate the WFAT coefficients even if the orbital is represented by an expansion in Gaussian basis, as is usually the case in standard software packages for electronic structure calculations. This development is expected to greatly simplify the implementation of the WFAT for polyatomic molecules, and thus facilitate its growing applications in strong-field physics.

  12. Didactic derivation of the special theory of relativity from the Klein-Gordon equation

    NASA Astrophysics Data System (ADS)

    Arodź, H.

    2014-09-01

    We present a didactic derivation of the special theory of relativity in which Lorentz transformations are ‘discovered’ as symmetry transformations of the Klein-Gordon equation. The interpretation of Lorentz boosts as transformations to moving inertial reference frames is not assumed at the start, but it naturally appears at a later stage. The relative velocity v of two inertial reference frames is defined in terms of the elements of the pertinent Lorentz matrix, and the bound |{\\bf v}| is presented as a simple theorem that follows from the structure of the Lorentz group. The polar decomposition of Lorentz matrices is used to explain noncommutativity and nonassociativity of the relativistic composition (‘addition’) of velocities.

  13. Solution of the one-dimensional consolidation theory equation with a pseudospectral method

    USGS Publications Warehouse

    Sepulveda, N.

    1991-01-01

    The one-dimensional consolidation theory equation is solved for an aquifer system using a pseudospectral method. The spatial derivatives are computed using Fast Fourier Transforms and the time derivative is solved using a fourth-order Runge-Kutta scheme. The computer model calculates compaction based on the void ratio changes accumulated during the simulated periods of time. Compactions and expansions resulting from groundwater withdrawals and recharges are simulated for two observation wells in Santa Clara Valley and two in San Joaquin Valley, California. Field data previously published are used to obtain mean values for the soil grain density and the compression index and to generate depth-dependent profiles for hydraulic conductivity and initial void ratio. The water-level plots for the wells studied were digitized and used to obtain the time dependent profiles of effective stress.

  14. Wide range equation of state for fluid hydrogen from density functional theory

    NASA Astrophysics Data System (ADS)

    Wang, Cong; Zhang, Ping

    2013-09-01

    Wide range equation of state (EOS) for liquid hydrogen is ultimately obtained by combining two kinds of density functional theory (DFT) molecular dynamics simulations, namely, first-principles molecular dynamics simulations and orbital-free molecular dynamics simulations. Specially, the present introduction of short cutoff radius pseudopotentials enables the EOS to be available in the range from 9.82 × 10-4 to 1.347 × 103 g/cm3 and up to 5 × 107 K. By comprehensively comparing with various attainable experimental and theoretical data, we derive the conclusion that our DFT-EOS can be readily and reliably applied to hydrodynamic simulations of the inertial confinement fusion.

  15. Elementary solutions of coupled model equations in the kinetic theory of gases

    NASA Technical Reports Server (NTRS)

    Kriese, J. T.; Siewert, C. E.; Chang, T. S.

    1974-01-01

    The method of elementary solutions is employed to solve two coupled integrodifferential equations sufficient for determining temperature-density effects in a linearized BGK model in the kinetic theory of gases. Full-range completeness and orthogonality theorems are proved for the developed normal modes and the infinite-medium Green's function is constructed as an illustration of the full-range formalism. The appropriate homogeneous matrix Riemann problem is discussed, and half-range completeness and orthogonality theorems are proved for a certain subset of the normal modes. The required existence and uniqueness theorems relevant to the H matrix, basic to the half-range analysis, are proved, and an accurate and efficient computational method is discussed. The half-space temperature-slip problem is solved analytically, and a highly accurate value of the temperature-slip coefficient is reported.

  16. Numerical methods for one-dimensional reaction-diffusion equations arising in combustion theory

    NASA Technical Reports Server (NTRS)

    Ramos, J. I.

    1987-01-01

    A review of numerical methods for one-dimensional reaction-diffusion equations arising in combustion theory is presented. The methods reviewed include explicit, implicit, quasi-linearization, time linearization, operator-splitting, random walk and finite-element techniques and methods of lines. Adaptive and nonadaptive procedures are also reviewed. These techniques are applied first to solve two model problems which have exact traveling wave solutions with which the numerical results can be compared. This comparison is performed in terms of both the wave profile and computed wave speed. It is shown that the computed wave speed is not a good indicator of the accuracy of a particular method. A fourth-order time-linearized, Hermitian compact operator technique is found to be the most accurate method for a variety of time and space sizes.

  17. Improved Langevin Approach to Spinodal Decomposition in the Chiral Transition

    SciTech Connect

    Fraga, Eduardo S.; Krein, Gastao; Ramos, Rudnei O.

    2006-02-11

    We use an improved Langevin description that incorporates both additive and multiplicative noise terms to study the dynamics of phase ordering. We perform real-time lattice simulations to investigate the role played by different contributions to the dissipation and noise. Lattice-size independence is assured by the use of appropriate lattice counterterms.

  18. Complex Langevin method: When can it be trusted?

    SciTech Connect

    Aarts, Gert; Seiler, Erhard; Stamatescu, Ion-Olimpiu

    2010-03-01

    We analyze to what extent the complex Langevin method, which is in principle capable of solving the so-called sign problems, can be considered as reliable. We give a formal derivation of the correctness and then point out various mathematical loopholes. The detailed study of some simple examples leads to practical suggestions about the application of the method.

  19. Scattering theory for the defocusing fourth-order Schrödinger equation

    NASA Astrophysics Data System (ADS)

    Miao, Changxing; Zheng, Jiqiang

    2016-02-01

    In this paper, we study the global well-posedness and scattering theory for the defocusing fourth-order nonlinear Schrödinger equation (FNLS) \\text{i}{{u}t}+{{Δ }2}u +\\mid u{{\\mid}p}u=0 in dimensions d≥slant 8 . We prove that if the solution u is apriorily bounded in the critical Sobolev space, that is, u\\in Lt∞≤ft(I;\\overset{\\centerdot}{\\mathop{H}} x{{sc}}≤ft({{{R}}d}\\right)\\right) with all {{s}c}:=\\frac{d}{2}-\\frac{4}{p}≥slant 1 if p is an even integer or {{s}c}\\in ≤ft[1,2+p\\right) otherwise, then u is global and scatters. We will give a uniform way to treat the energy-subcritical, energy-critical and energy-supercritical FNLS by making use of the strategy derived from concentration compactness ideas, and we are able to overcome the logarithmic blowup in the double Duhamel trick in dimension eight by exploiting the refined dispersive estimate which is in sharp contrast to the Schrödinger equation.

  20. Theory of runaway electrons in ITER: Equations, important parameters, and implications for mitigation

    SciTech Connect

    Boozer, Allen H.

    2015-03-15

    The plasma current in ITER cannot be allowed to transfer from thermal to relativistic electron carriers. The potential for damage is too great. Before the final design is chosen for the mitigation system to prevent such a transfer, it is important that the parameters that control the physics be understood. Equations that determine these parameters and their characteristic values are derived. The mitigation benefits of the injection of impurities with the highest possible atomic number Z and the slowing plasma cooling during halo current mitigation to ≳40 ms in ITER are discussed. The highest possible Z increases the poloidal flux consumption required for each e-fold in the number of relativistic electrons and reduces the number of high energy seed electrons from which exponentiation builds. Slow cooling of the plasma during halo current mitigation also reduces the electron seed. Existing experiments could test physics elements required for mitigation but cannot carry out an integrated demonstration. ITER itself cannot carry out an integrated demonstration without excessive danger of damage unless the probability of successful mitigation is extremely high. The probability of success depends on the reliability of the theory. Equations required for a reliable Monte Carlo simulation are derived.

  1. A dispersion minimizing scheme for the 3-D Helmholtz equation based on ray theory

    NASA Astrophysics Data System (ADS)

    Stolk, Christiaan C.

    2016-06-01

    We develop a new dispersion minimizing compact finite difference scheme for the Helmholtz equation in 2 and 3 dimensions. The scheme is based on a newly developed ray theory for difference equations. A discrete Helmholtz operator and a discrete operator to be applied to the source and the wavefields are constructed. Their coefficients are piecewise polynomial functions of hk, chosen such that phase and amplitude errors are minimal. The phase errors of the scheme are very small, approximately as small as those of the 2-D quasi-stabilized FEM method and substantially smaller than those of alternatives in 3-D, assuming the same number of gridpoints per wavelength is used. In numerical experiments, accurate solutions are obtained in constant and smoothly varying media using meshes with only five to six points per wavelength and wave propagation over hundreds of wavelengths. When used as a coarse level discretization in a multigrid method the scheme can even be used with down to three points per wavelength. Tests on 3-D examples with up to 108 degrees of freedom show that with a recently developed hybrid solver, the use of coarser meshes can lead to corresponding savings in computation time, resulting in good simulation times compared to the literature.

  2. Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations

    NASA Astrophysics Data System (ADS)

    Godtliebsen, Ian H.; Hansen, Mads Bøttger; Christiansen, Ove

    2015-01-01

    We show how the eigenvalue equations of vibrational coupled cluster response theory can be solved using a subspace projection method with Davidson update, where basis vectors are stacked tensors decomposed into canonical (CP, Candecomp/Parafac) form. In each update step, new vectors are first orthogonalized to old vectors, followed by a tensor decomposition to a prescribed threshold TCP. The algorithm can provide excitation energies and eigenvectors of similar accuracy as a full vector approach and with only a very modest increase in the number of vectors required for convergence. The algorithm is illustrated with sample calculations for formaldehyde, 1,2,5-thiadiazole, and water. Analysis of the formaldehyde and thiadiazole calculations illustrate a number of interesting features of the algorithm. For example, the tensor decomposition threshold is optimally put to rather loose values, such as TCP = 10-2. With such thresholds for the tensor decompositions, the original eigenvalue equations can still be solved accurately. It is thus possible to directly calculate vibrational wave functions in tensor decomposed format.

  3. Response function of turbulence computed via fluctuation-response relation of a Langevin system with vanishing noise

    NASA Astrophysics Data System (ADS)

    Matsumoto, Takeshi; Otsuki, Michio; Takeshi, Ooshida; Goto, Susumu; Nakahara, Akio

    2014-06-01

    For a shell model of the fully developed turbulence and the incompressible Navier-Stokes equations in the Fourier space, when a Gaussian white noise is artificially added to the equation of each mode, an expression of the mean linear response function in terms of the velocity correlation functions is derived by applying the method developed for nonequilibrium Langevin systems [Harada and Sasa, Phys. Rev. Lett. 95, 130602 (2005), 10.1103/PhysRevLett.95.130602]. We verify numerically for the shell-model case that the derived expression of the response function, as the noise tends to zero, converges to the response function of the noiseless shell model.

  4. Response function of turbulence computed via fluctuation-response relation of a Langevin system with vanishing noise.

    PubMed

    Matsumoto, Takeshi; Otsuki, Michio; Takeshi, Ooshida; Goto, Susumu; Nakahara, Akio

    2014-06-01

    For a shell model of the fully developed turbulence and the incompressible Navier-Stokes equations in the Fourier space, when a Gaussian white noise is artificially added to the equation of each mode, an expression of the mean linear response function in terms of the velocity correlation functions is derived by applying the method developed for nonequilibrium Langevin systems [Harada and Sasa, Phys. Rev. Lett. 95, 130602 (2005)]. We verify numerically for the shell-model case that the derived expression of the response function, as the noise tends to zero, converges to the response function of the noiseless shell model. PMID:25019714

  5. Emergence of spaces and the dynamic equations of FRW universes in the f(R) theory and deformed Hořava-Lifshitz theory

    SciTech Connect

    Tu, Fei-Quan; Chen, Yi-Xin E-mail: yxchen@zimp.zju.edu.cn

    2013-05-01

    It has been shown that Friedmann equation of FRW universe can be derived from the idea which says cosmic space is emergent as cosmic time progresses and our universe is expanding towards the state with the holographic equipartition by Padmanabhan. In this note, we give a general relationship between the horizon entropy and the number of the degrees of freedom on the surface, which can be applied to quantum gravity. we also obtain the corresponding dynamic equations by using the idea of emergence of spaces in the f(R) theory and deformed Hořava-Lifshitz(HL) theory.

  6. Hybrid two-chain simulation and integral equation theory : application to polyethylene liquids.

    SciTech Connect

    Huimin Li, David T. Wu; Curro, John G.; McCoy, John Dwane

    2006-02-01

    We present results from a hybrid simulation and integral equation approach to the calculation of polymer melt properties. The simulation consists of explicit Monte Carlo (MC) sampling of two polymer molecules, where the effect of the surrounding chains is accounted for by an HNC solvation potential. The solvation potential is determined from the Polymer Reference Interaction Site Model (PRISM) as a functional of the pair correlation function from simulation. This hybrid two-chain MC-PRISM approach was carried out on liquids of polyethylene chains of 24 and 66 CH{sub 2} units. The results are compared with MD simulation and self-consistent PRISM-PY theory under the same conditions, revealing that the two-chain calculation is close to MD, and able to overcome the defects of the PRISM-PY closure and predict more accurate structures of the liquid at both short and long range. The direct correlation function, for instance, has a tail at longer range which is consistent with MD simulation and avoids the short-range assumptions in PRISM-PY theory. As a result, the self-consistent two-chain MC-PRISM calculation predicts an isothermal compressibility closer to the MD results.

  7. A new theory for multistep discretizations of stiff ordinary differential equations: Stability with large step sizes

    NASA Technical Reports Server (NTRS)

    Majda, G.

    1985-01-01

    A large set of variable coefficient linear systems of ordinary differential equations which possess two different time scales, a slow one and a fast one is considered. A small parameter epsilon characterizes the stiffness of these systems. A system of o.d.e.s. in this set is approximated by a general class of multistep discretizations which includes both one-leg and linear multistep methods. Sufficient conditions are determined under which each solution of a multistep method is uniformly bounded, with a bound which is independent of the stiffness of the system of o.d.e.s., when the step size resolves the slow time scale, but not the fast one. This property is called stability with large step sizes. The theory presented lets one compare properties of one-leg methods and linear multistep methods when they approximate variable coefficient systems of stiff o.d.e.s. In particular, it is shown that one-leg methods have better stability properties with large step sizes than their linear multistep counter parts. The theory also allows one to relate the concept of D-stability to the usual notions of stability and stability domains and to the propagation of errors for multistep methods which use large step sizes.

  8. Primer vector theory applied to the linear relative-motion equations. [for N-impulse space trajectory optimization

    NASA Technical Reports Server (NTRS)

    Jezewski, D.

    1980-01-01

    Prime vector theory is used in analyzing a set of linear relative-motion equations - the Clohessy-Wiltshire (C/W) equations - to determine the criteria and necessary conditions for an optimal N-impulse trajectory. The analysis develops the analytical criteria for improving a solution by: (1) moving any dependent or independent variable in the initial and/or final orbit, and (2) adding intermediate impulses. If these criteria are violated, the theory establishes a sufficient number of analytical equations. The subsequent satisfaction of these equations will result in the optimal position vectors and times of an N-impulse trajectory. The solution is examined for the specific boundary conditions of: (1) fixed-end conditions, two impulse, and time-open transfer; (2) an orbit-to-orbit transfer; and (3) a generalized renezvous problem.

  9. Critical fluctuations and anomalous transport in soft Yukawa-Langevin systems

    SciTech Connect

    Ratynskaia, S.; Regnoli, G.; Rypdal, K.; Klumov, B.; Morfill, G.

    2009-10-15

    Simulation of a Langevin-dynamics model demonstrates emergence of critical fluctuations and anomalous grain transport which have been observed in experiments on ''soft'' quasi-two-dimensional dusty plasma clusters. Our model does not contain external drive or plasma interactions that serve to drive the system away from thermodynamic equilibrium. The grains are confined by an external potential, interact via static Yukawa forces, and are subject to stochastic heating and dissipation from neutrals. One remarkable feature is emergence of leptokurtic probability distributions of grain displacements {xi}({tau}) on time scales {tau}<{tau}{sub {delta}}, where {tau}{sub {delta}} is the time at which the standard deviation {sigma}({tau}){identical_to}<{xi}{sup 2}({tau})>{sup 1/2} approaches the mean intergrain distance {delta}. Others are development of humps in the distributions on multiples of {delta}, anomalous Hurst exponents, and transitions from leptokurtic toward Gaussian displacement distributions on time scales {tau}>{tau}{sub {delta}}. The latter is a signature of intermittency, here interpreted as a transition from bursty transport associated with hopping on intermediate time scales to vortical flows on longer time scales. These intermittency features are quantitatively modeled by a single-particle Ito-Langevin stochastic equation with a nonlinear drift term.

  10. Performance assessment of several equations of state and second virial coefficients in modified Enskog theory: Results for transport properties

    NASA Astrophysics Data System (ADS)

    Kiani, M.; Alavianmehr, M. M.; Otoofat, M.; Mohsenipour, A. A.; Ghatee, A.

    2015-11-01

    In this work, we identify a simple method for predicting transport properties of fluids over wide ranges of temperatures and pressure. In this respect, the capability of several equations of state (EOS) and second virial coefficient correlations to predict transport properties of fluids including carbon dioxide, methane and argon using modified Enskog theory (MET) is investigated. The transport properties in question are viscosity and thermal conductivity. The results indicate that the SRK EOS employed in the modified Enskog theory outperforms other equations of state. The average absolute deviation was found to be 12.2 and 18.5% for, respectively, the calculated thermal conductivity and viscosity using the MET.

  11. Continuum regularization of quantum field theory

    SciTech Connect

    Bern, Z.

    1986-04-01

    Possible nonperturbative continuum regularization schemes for quantum field theory are discussed which are based upon the Langevin equation of Parisi and Wu. Breit, Gupta and Zaks made the first proposal for new gauge invariant nonperturbative regularization. The scheme is based on smearing in the ''fifth-time'' of the Langevin equation. An analysis of their stochastic regularization scheme for the case of scalar electrodynamics with the standard covariant gauge fixing is given. Their scheme is shown to preserve the masslessness of the photon and the tensor structure of the photon vacuum polarization at the one-loop level. Although stochastic regularization is viable in one-loop electrodynamics, two difficulties arise which, in general, ruins the scheme. One problem is that the superficial quadratic divergences force a bottomless action for the noise. Another difficulty is that stochastic regularization by fifth-time smearing is incompatible with Zwanziger's gauge fixing, which is the only known nonperturbaive covariant gauge fixing for nonabelian gauge theories. Finally, a successful covariant derivative scheme is discussed which avoids the difficulties encountered with the earlier stochastic regularization by fifth-time smearing. For QCD the regularized formulation is manifestly Lorentz invariant, gauge invariant, ghost free and finite to all orders. A vanishing gluon mass is explicitly verified at one loop. The method is designed to respect relevant symmetries, and is expected to provide suitable regularization for any theory of interest. Hopefully, the scheme will lend itself to nonperturbative analysis. 44 refs., 16 figs.

  12. Effective particle methods for Fisher-Kolmogorov equations: Theory and applications to brain tumor dynamics

    NASA Astrophysics Data System (ADS)

    Belmonte-Beitia, Juan; Calvo, Gabriel F.; Pérez-García, Víctor M.

    2014-09-01

    Extended systems governed by partial differential equations can, under suitable conditions, be approximated by means of sets of ordinary differential equations for global quantities capturing the essential features of the systems dynamics. Here we obtain a small number of effective equations describing the dynamics of single-front and localized solutions of Fisher-Kolmogorov type equations. These solutions are parametrized by means of a minimal set of time-dependent quantities for which ordinary differential equations ruling their dynamics are found. A comparison of the finite dimensional equations and the dynamics of the full partial differential equation is made showing a very good quantitative agreement with the dynamics of the partial differential equation. We also discuss some implications of our findings for the understanding of the growth progression of certain types of primary brain tumors and discuss possible extensions of our results to related equations arising in different modeling scenarios.

  13. A theory of tension fluctuations due to muscle cross-bridges.

    PubMed

    Thomas, N; Thornhill, R A

    1995-03-22

    We present an analytical theory for the spectrum of tension fluctuations due to muscle cross-bridges. The theory is based upon the Langevin theory of brownian motion, and is illustrated using a simplified three-state model for the cross-bridge cycle, which is intended to model cross-bridges in fibrillar insect flight muscle. Langevin white-noise sources, representing fluctuations in the net transition rates for each step in the cycle, are introduced into the rate equations, and their strengths are adjusted to give the correct mean-square fluctuations in the occupation probabilities. The Langevin theory shows that the noise is closely related to the elastic properties of cross-bridges, and it also shows in detail how each step in the cross-bridge cycle contributes differently to the noise spectrum. We find that the total noise increases with filament displacement. For small filament displacements, the noise is dominated by the power stroke and by dissociation at the end of the cycle. These contributions increase in the region of stretch activation, whilst at larger displacements, where the cross-bridge becomes locked in the strong-binding state, the noise is much larger and is dominated by attachment and detachment at the beginning of the cycle. The cross-bridge properties in this regime are strongly affected by free inorganic phosphate. Finally, we show how the noise spectrum is modified by the inclusion of a series compliance representing a practical force transducer. PMID:7740044

  14. A Practitioner's Introduction to Equating with Primers on Classical Test Theory and Item Response Theory

    ERIC Educational Resources Information Center

    Ryan, Joseph; Brockmann, Frank

    2009-01-01

    Equating is an essential tool in educational assessment due the critical role it plays in several key areas: establishing validity across forms and years; fairness; test security; and, increasingly, continuity in programs that release items or require ongoing development. Although the practice of equating is rooted in long standing practices that…

  15. Equation of state of imbalanced cold matter from chiral perturbation theory

    NASA Astrophysics Data System (ADS)

    Carignano, Stefano; Mammarella, Andrea; Mannarelli, Massimo

    2016-03-01

    We study the thermodynamic properties of matter at vanishing temperature for nonextreme values of the isospin chemical potential and of the strange quark chemical potential. From the leading-order pressure obtained by maximizing the static chiral Lagrangian density, we derive a simple expression for the equation of state in the pion condensed phase and in the kaon condensed phase. We find an analytical expression for the maximum of the ratio between the energy density and the Stefan-Boltzmann energy density and for the isospin chemical potential at the peak, both in good agreement with lattice simulations of quantum chromodynamics. We speculate on the location of the crossover from the Bose-Einstein condensate state to the Bardeen-Cooper-Schrieffer state by a simple analysis of the thermodynamic properties of the system. For μI≳2 mπ, the leading-order chiral perturbation theory breaks down; for example, it underestimates the energy density of the system and leads to a wrong asymptotic behavior.

  16. Interpretation of non-Markovian stochastic Schroedinger equations as a hidden-variable theory

    SciTech Connect

    Gambetta, Jay; Wiseman, H.M.

    2003-12-01

    Do diffusive non-Markovian stochastic Schroedinger equations (SSEs) for open quantum systems have a physical interpretation? In a recent paper [Phys. Rev. A 66, 012108 (2002)] we investigated this question using the orthodox interpretation of quantum mechanics. We found that the solution of a non-Markovian SSE represents the state the system would be in at that time if a measurement was performed on the environment at that time, and yielded a particular result. However, the linking of solutions at different times to make a trajectory is, we concluded, a fiction. In this paper we investigate this question using the modal (hidden variable) interpretation of quantum mechanics. We find that the noise function z(t) appearing in the non-Markovian SSE can be interpreted as a hidden variable for the environment. That is, some chosen property (beable) of the environment has a definite value z(t) even in the absence of measurement on the environment. The non-Markovian SSE gives the evolution of the state of the system 'conditioned' on this environment hidden variable. We present the theory for diffusive non-Markovian SSEs that have as their Markovian limit SSEs corresponding to homodyne and heterodyne detection, as well as one which has no Markovian limit.

  17. Three-Dimensional RISM Integral Equation Theory for Polarizable Solute Models.

    PubMed

    Hoffgaard, Franziska; Heil, Jochen; Kast, Stefan M

    2013-11-12

    Modeling solute polarizability is a key ingredient for improving the description of solvation phenomena. In recent years, polarizable molecular mechanics force fields have emerged that circumvent the limitations of classical fixed charge force fields by the ability to adapt their electrostatic potential distribution to a polarizing environment. Solvation phenomena are characterized by the solute's excess chemical potential, which can be computed by expensive fully atomistic free energy simulations. The alternative is to employ an implicit solvent model, which poses a challenge to the formulation of the solute-solvent interaction term within a polarizable framework. Here, we adapt the three-dimensional reference interaction site model (3D RISM) integral equation theory as a solvent model, which analytically yields the chemical potential, to the polarizable AMOEBA force field using an embedding cluster (EC-RISM) strategy. The methodology is analogous to our earlier approach to the coupling of a quantum-chemical solute description with a classical 3D RISM solvent. We describe the conceptual physical and algorithmic basis as well as the performance for several benchmark cases as a proof of principle. The results consistently show reasonable agreement between AMOEBA and quantum-chemical free energies in solution in general and allow for separate assessment of energetic and solvation-related contributions. We find that, depending on the parametrization, AMOEBA reproduces the chemical potential in better agreement with reference quantum-chemical calculations than the intramolecular energies, which suggests possible routes toward systematic improvement of polarizable force fields. PMID:26583390

  18. Entanglement entropy of excited states in conformal perturbation theory and the Einstein equation

    NASA Astrophysics Data System (ADS)

    Speranza, Antony J.

    2016-04-01

    For a conformal field theory (CFT) deformed by a relevant operator, the entanglement entropy of a ball-shaped region may be computed as a perturbative expansion in the coupling. A similar perturbative expansion exists for excited states near the vacuum. Using these expansions, this work investigates the behavior of excited state entanglement entropies of small, ball-shaped regions. The motivation for these calculations is Jacobson's recent work on the equivalence of the Einstein equation and the hypothesis of maximal vacuum entropy [arXiv:1505.04753], which relies on a conjecture stating that the behavior of these entropies is sufficiently similar to a CFT. In addition to the expected type of terms which scale with the ball radius as R d , the entanglement entropy calculation gives rise to terms scaling as R 2Δ, where Δ is the dimension of the deforming operator. When \\varDelta ≤ d/2 , the latter terms dominate the former, and suggest that a modification to the conjecture is needed.

  19. Testing a theory of aircraft noise annoyance: a structural equation analysis.

    PubMed

    Kroesen, Maarten; Molin, Eric J E; van Wee, Bert

    2008-06-01

    Previous research has stressed the relevance of nonacoustical factors in the perception of aircraft noise. However, it is largely empirically driven and lacks a sound theoretical basis. In this paper, a theoretical model which explains noise annoyance based on the psychological stress theory is empirically tested. The model is estimated by applying structural equation modeling based on data from residents living in the vicinity of Amsterdam Airport Schiphol in The Netherlands. The model provides a good model fit and indicates that concern about the negative health effects of noise and pollution, perceived disturbance, and perceived control and coping capacity are the most important variables that explain noise annoyance. Furthermore, the model provides evidence for the existence of two reciprocal relationships between (1) perceived disturbance and noise annoyance and (2) perceived control and coping capacity and noise annoyance. Lastly, the model yielded two unexpected results. Firstly, the variables noise sensitivity and fear related to the noise source were unable to explain additional variance in the endogenous variables of the model and were therefore excluded from the model. And secondly, the size of the total effect of noise exposure on noise annoyance was relatively small. The paper concludes with some recommended directions for further research. PMID:18537376

  20. Application of integral-equation theory to aqueous two-phase partitioning systems

    SciTech Connect

    Haynes, C.A.; Benitez, F.J.; Blanch, H.W.; Prausnitz, J.M. )

    1993-09-01

    A molecular-thermodynamic model is developed for representing thermodynamic properties of aqueous two-phase systems containing polymers, electrolytes, and proteins. The model is based on McMillan-Mayer solution theory and the generalized mean-spherical approximation to account for electrostatic forces between unlike ions. The Boublik-Mansoori equation of state for hard-sphere mixtures is coupled with the osmotic virial expansion truncated after the second-virial terms to account for short-range forces between molecules. Osmotic second virial coefficients are reported from low-angle laser-light scattering (LALLS) data for binary and ternary aqueous solutions containing polymers and proteins. Ion-polymer specific-interaction coefficients are determined from osmotic-pressure data for aqueous solutions containing a water-soluble polymer and an alkali chloride, phosphate or sulfate salt. When coupled with LALLS and osmotic-pressure data reported here, the model is used to predict liquid-liquid equilibria, protein partition coefficients, and electrostatic potentials between phases for both polymer-polymer and polymer-salt aqueous two-phase systems. For bovine serum albumin, lysozyme, and [alpha]-chymotrypsin, predicted partition coefficients are in excellent agreement with experiment.

  1. Applying Structural Equation Modeling in the Context of the Theory of Reasoned Action: Some Problems and Solutions.

    ERIC Educational Resources Information Center

    van den Putte, Bas; Hoogstraten, Johan

    1997-01-01

    Problems found in the application of structural equation modeling to the theory of reasoned action are explored, and an alternative model specification is proposed that improves the fit of the data while leaving intact the structural part of the model being tested. Problems and the proposed alternative are illustrated. (SLD)

  2. The Best of Both Worlds: Factor Analysis of Dichotomous Data Using Item Response Theory and Structural Equation Modeling

    ERIC Educational Resources Information Center

    Glockner-Rist, Angelika; Hoijtink, Herbert

    2003-01-01

    Both structural equation modeling (SEM) and item response theory (IRT) can be used for factor analysis of dichotomous item responses. In this case, the measurement models of both approaches are formally equivalent. They were refined within and across different disciplines, and make complementary contributions to central measurement problems…

  3. Energy dissipation and fluctuation response in driven quantum Langevin dynamics

    NASA Astrophysics Data System (ADS)

    Saito, Keiji

    2008-09-01

    Energy dissipation in a nonequilibrium steady state is studied in driven quantum Langevin systems. We study energy dissipation flow to thermal environment, and obtain a general formula for the average rate of energy dissipation using an autocorrelation function for the system variable. This leads to a general expression of the equality that connects the violation of the fluctuation-response relation to the rate of energy dissipation, the classical version of which was first studied by Harada and Sasa.

  4. Stochastic theory of an optical vortex in nonlinear media.

    PubMed

    Kuratsuji, Hiroshi

    2013-07-01

    A stochastic theory is given of an optical vortex occurring in nonlinear Kerr media. This is carried out by starting from the nonlinear Schrödinger type equation which accommodates vortex solution. By using the action functional method, the evolution equation of vortex center is derived. Then the Langevin equation is introduced in the presence of random fluctuations, which leads to the Fokker-Planck equation for the distribution function of the vortex center coordinate by using a functional integral. The Fokker-Planck equation is analyzed for a specific form of pinning potential by taking into account an interplay between the strength of the pinning potential and the random parameters, diffusion and dissipation constants. This procedure is performed by several approximate schemes. PMID:23944571

  5. Multinomial diffusion equation

    SciTech Connect

    Balter, Ariel I.; Tartakovsky, Alexandre M.

    2011-06-24

    We describe a new, microscopic model for diffusion that captures diffusion induced uctuations at scales where the concept of concentration gives way to discrete par- ticles. We show that in the limit as the number of particles N ! 1, our model is equivalent to the classical stochastic diffusion equation (SDE). We test our new model and the SDE against Langevin dynamics in numerical simulations, and show that our model successfully reproduces the correct ensemble statistics, while the classical model fails.

  6. SELF-CONSISTENT LANGEVIN SIMULATION OF COULOMB COLLISIONS IN CHARGED-PARTICLE BEAMS

    SciTech Connect

    J. QIANG; R. RYNE; S. HABIB

    2000-05-01

    In many plasma physics and charged-particle beam dynamics problems, Coulomb collisions are modeled by a Fokker-Planck equation. In order to incorporate these collisions, we present a three-dimensional parallel Langevin simulation method using a Particle-In-Cell (PIC) approach implemented on high-performance parallel computers. We perform, for the first time, a fully self-consistent simulation, in which the friction and diffusion coefficients are computed from first principles. We employ a two-dimensional domain decomposition approach within a message passing programming paradigm along with dynamic load balancing. Object oriented programming is used to encapsulate details of the communication syntax as well as to enhance reusability and extensibility. Performance tests on the SGI Origin 2000 and the Cray T3E-900 have demonstrated good scalability. Work is in progress to apply our technique to intrabeam scattering in accelerators.

  7. Heavy-quark Langevin dynamics and single-electron spectra in nucleus-nucleus collisions

    NASA Astrophysics Data System (ADS)

    Beraudo, A.; Alberico, W. M.; De Pace, A.; Molinari, A.; Monteno, M.; Nardi, M.; Prino, F.

    2011-01-01

    The stochastic dynamics of heavy quarks in the fireball produced in heavy-ion collisions is followed through numerical simulations based on the Langevin equation. The modification of the final pT spectra (RAA) of c and b quarks, hadrons and single-electrons with respect to pp collisions is studied. The transport coefficients are evaluated treating separately the contribution of soft and hard collisions. The initial heavy-quark spectra are generated according to NLO-pQCD, accounting for nuclear effects through recent nPDFs. The evolution of the medium is obtained from the output of two hydro-codes (ideal and viscous). The heavy-quark fragmentation into hadrons and their final semileptonic decays are implemented according to up-to-date experimental data. A comparison with RHIC data for non-photonic electron spectra is given.

  8. New insights into the problem with a singular drift term in the complex Langevin method

    NASA Astrophysics Data System (ADS)

    Nishimura, Jun; Shimasaki, Shinji

    2015-07-01

    The complex Langevin method aims at performing path integral with a complex action numerically based on complexification of the original real dynamical variables. One of the poorly understood issues concerns occasional failure in the presence of logarithmic singularities in the action, which appear, for instance, from the fermion determinant in finite density QCD. We point out that the failure should be attributed to the breakdown of the relation between the complex weight that satisfies the Fokker-Planck equation and the probability distribution associated with the stochastic process. In fact, this problem can occur, in general, when the stochastic process involves a singular drift term. We show, however, in a simple example that there exists a parameter region in which the method works, although the standard reweighting method is hardly applicable.

  9. Unpacking the Complexity of Linear Equations from a Cognitive Load Theory Perspective

    ERIC Educational Resources Information Center

    Ngu, Bing Hiong; Phan, Huy P.

    2016-01-01

    The degree of element interactivity determines the complexity and therefore the intrinsic cognitive load of linear equations. The unpacking of linear equations at the level of operational and relational lines allows the classification of linear equations in a hierarchical level of complexity. Mapping similar operational and relational lines across…

  10. Gas-kinetic theory and Boltzmann equation of share price within an equilibrium market hypothesis and ad hoc strategy

    NASA Astrophysics Data System (ADS)

    Ausloos, M.

    2000-09-01

    Recent observations have indicated that the traditional equilibrium market hypothesis (EMH; also known as Efficient Market Hypothesis) is unrealistic. It is shown here that it is the analog of a Boltzmann equation in physics, thus having some bad properties of mean-field approximations like a Gaussian distribution of price fluctuations. A kinetic theory for prices can be simply derived, considering in a first approach that market actors have all identical relaxation times, and solved within a Chapman-Enskog like formalism. In closing the set of equations, (i) an equation of state with a pressure and (ii) the equilibrium (isothermal) equation for the price (taken as the order parameter) of a stock as a function of the volume of money available are obtained.

  11. Propagator Dyson-Schwinger equations of Coulomb gauge Yang-Mills theory within the first order formalism

    SciTech Connect

    Watson, P.; Reinhardt, H.

    2007-02-15

    Coulomb gauge Yang-Mills theory within the first order formalism is considered with a view of deriving the propagator Dyson-Schwinger equations. The first order formalism is studied with special emphasis on the Becchi-Rouet-Stora (BRS) invariance and it is found that there exists two forms of invariance--invariance under the standard BRS transform and under a second, nonstandard transform. The field equations of motion and symmetries are derived explicitly and certain exact relations that simplify the formalism are presented. It is shown that the Ward-Takahashi identity arising from invariance under the nonstandard part of the BRS transform is guaranteed by the functional equations of motion. The Feynman rules and the general decomposition of the two-point Green's functions are derived. The propagator Dyson-Schwinger equations are derived and certain aspects (energy independence of ghost Green's functions and the cancellation of energy divergences) are discussed.

  12. Langevin Formalism as the Basis for the Unification of Population Dynamics

    NASA Astrophysics Data System (ADS)

    de Vladar, Harold P.

    2005-03-01

    We are presenting a simple reformulation to population dynamics that generalizes many growth functions. The reformulation consists of two equations, one for population size, and one for the growth rate. The model shows that even when a population is density-dependent the dynamics of its growth rate does not depend explicitly neither on population size nor on the carrying capacity. Actually, the growth rate is uncoupled from the population size equation. The model has only two parameters: a Malthusian parameter ? and an interaction coefficient ?. Distinct values of these parameters reproduce the family of ?-logistics, the van Bertalanffy, Gompertz and Potential Growth equations, among other possibilities. Stochastic perturbations to the Malthusian parameter leads to a Langevin form of stochastic differential equation consisting of a family of cubic potentials perturbed with multiplicative noise. Using these equtions, we derive the stationary Fokker Plank distribution which which shows that in the stationary dynamics, density dependent populations fluctuate around a mean size that is shifted from the carrying capacity proportionally to the noise intensity. We also study which kinds of populations are susceptible to noise induced transitions.

  13. Free-complement local-Schrödinger-equation method for solving the Schrödinger equation of atoms and molecules: Basic theories and features

    SciTech Connect

    Nakatsuji, Hiroshi Nakashima, Hiroyuki

    2015-02-28

    The free-complement (FC) method is a general method for solving the Schrödinger equation (SE): The produced wave function has the potentially exact structure as the solution of the Schrödinger equation. The variables included are determined either by using the variational principle (FC-VP) or by imposing the local Schrödinger equations (FC-LSE) at the chosen set of the sampling points. The latter method, referred to as the local Schrödinger equation (LSE) method, is integral-free and therefore applicable to any atom and molecule. The purpose of this paper is to formulate the basic theories of the LSE method and explain their basic features. First, we formulate three variants of the LSE method, the AB, HS, and H{sup T}Q methods, and explain their properties. Then, the natures of the LSE methods are clarified in some detail using the simple examples of the hydrogen atom and the Hooke’s atom. Finally, the ideas obtained in this study are applied to solving the SE of the helium atom highly accurately with the FC-LSE method. The results are very encouraging: we could get the world’s most accurate energy of the helium atom within the sampling-type methodologies, which is comparable to those obtained with the FC-VP method. Thus, the FC-LSE method is an easy and yet a powerful integral-free method for solving the Schrödinger equation of general atoms and molecules.

  14. Accurate nonadiabatic quantum dynamics on the cheap: Making the most of mean field theory with master equations

    SciTech Connect

    Kelly, Aaron; Markland, Thomas E.; Brackbill, Nora

    2015-03-07

    In this article, we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean field generalized quantum master equation (MF-GQME) approach is a non-perturbative and non-Markovian theory to treat open quantum systems without any restrictions on the form of the Hamiltonian that it can be applied to. By studying relaxation dynamics in a wide range of dynamical regimes, typical of charge and energy transfer, we show that MF-GQME provides a much higher accuracy than a direct application of mean field theory. In addition, these increases in accuracy are accompanied by computational speed-ups of between one and two orders of magnitude that become larger as the system becomes more nonadiabatic. This combination of quantum-classical theory and master equation techniques thus makes it possible to obtain the accuracy of much more computationally expensive approaches at a cost lower than even mean field dynamics, providing the ability to treat the quantum dynamics of atomistic condensed phase systems for long times.

  15. Accurate nonadiabatic quantum dynamics on the cheap: making the most of mean field theory with master equations.

    PubMed

    Kelly, Aaron; Brackbill, Nora; Markland, Thomas E

    2015-03-01

    In this article, we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean field generalized quantum master equation (MF-GQME) approach is a non-perturbative and non-Markovian theory to treat open quantum systems without any restrictions on the form of the Hamiltonian that it can be applied to. By studying relaxation dynamics in a wide range of dynamical regimes, typical of charge and energy transfer, we show that MF-GQME provides a much higher accuracy than a direct application of mean field theory. In addition, these increases in accuracy are accompanied by computational speed-ups of between one and two orders of magnitude that become larger as the system becomes more nonadiabatic. This combination of quantum-classical theory and master equation techniques thus makes it possible to obtain the accuracy of much more computationally expensive approaches at a cost lower than even mean field dynamics, providing the ability to treat the quantum dynamics of atomistic condensed phase systems for long times. PMID:25747064

  16. Kinetic theory of transport processes in partially ionized reactive plasma, I: General transport equations

    NASA Astrophysics Data System (ADS)

    Zhdanov, V. M.; Stepanenko, A. A.

    2016-03-01

    In this paper we derive the set of general transport equations for multicomponent partially ionized reactive plasma in the presence of electric and magnetic fields taking into account the internal degrees of freedom and electronic excitation of plasma particles. Our starting point is a generalized Boltzmann equation with the collision integral in the Wang-Chang and Uhlenbeck form and a reactive collision integral. We obtain a set of conservation equations for such plasma and employ a linearized variant of Grad's moment method to derive the system of moment (or transport) equations for the plasma species nonequilibrium parameters. Full and reduced transport equations, resulting from the linearized system of moment equations, are presented, which can be used to obtain transport relations and expressions for transport coefficients of electrons and heavy plasma particles (molecules, atoms and ions) in partially ionized reactive plasma.

  17. From square-well to Janus: Improved algorithm for integral equation theory and comparison with thermodynamic perturbation theory within the Kern-Frenkel model

    SciTech Connect

    Giacometti, Achille; Gögelein, Christoph; Lado, Fred; Sciortino, Francesco; Ferrari, Silvano

    2014-03-07

    Building upon past work on the phase diagram of Janus fluids [F. Sciortino, A. Giacometti, and G. Pastore, Phys. Rev. Lett. 103, 237801 (2009)], we perform a detailed study of integral equation theory of the Kern-Frenkel potential with coverage that is tuned from the isotropic square-well fluid to the Janus limit. An improved algorithm for the reference hypernetted-chain (RHNC) equation for this problem is implemented that significantly extends the range of applicability of RHNC. Results for both structure and thermodynamics are presented and compared with numerical simulations. Unlike previous attempts, this algorithm is shown to be stable down to the Janus limit, thus paving the way for analyzing the frustration mechanism characteristic of the gas-liquid transition in the Janus system. The results are also compared with Barker-Henderson thermodynamic perturbation theory on the same model. We then discuss the pros and cons of both approaches within a unified treatment. On balance, RHNC integral equation theory, even with an isotropic hard-sphere reference system, is found to be a good compromise between accuracy of the results, computational effort, and uniform quality to tackle self-assembly processes in patchy colloids of complex nature. Further improvement in RHNC however clearly requires an anisotropic reference bridge function.

  18. From square-well to Janus: improved algorithm for integral equation theory and comparison with thermodynamic perturbation theory within the Kern-Frenkel model.

    PubMed

    Giacometti, Achille; Gögelein, Christoph; Lado, Fred; Sciortino, Francesco; Ferrari, Silvano; Pastore, Giorgio

    2014-03-01

    Building upon past work on the phase diagram of Janus fluids [F. Sciortino, A. Giacometti, and G. Pastore, Phys. Rev. Lett. 103, 237801 (2009)], we perform a detailed study of integral equation theory of the Kern-Frenkel potential with coverage that is tuned from the isotropic square-well fluid to the Janus limit. An improved algorithm for the reference hypernetted-chain (RHNC) equation for this problem is implemented that significantly extends the range of applicability of RHNC. Results for both structure and thermodynamics are presented and compared with numerical simulations. Unlike previous attempts, this algorithm is shown to be stable down to the Janus limit, thus paving the way for analyzing the frustration mechanism characteristic of the gas-liquid transition in the Janus system. The results are also compared with Barker-Henderson thermodynamic perturbation theory on the same model. We then discuss the pros and cons of both approaches within a unified treatment. On balance, RHNC integral equation theory, even with an isotropic hard-sphere reference system, is found to be a good compromise between accuracy of the results, computational effort, and uniform quality to tackle self-assembly processes in patchy colloids of complex nature. Further improvement in RHNC however clearly requires an anisotropic reference bridge function. PMID:24606350

  19. Can Malin's gravitational-field equations be modified to obtain a viable theory of gravity

    NASA Technical Reports Server (NTRS)

    Smalley, L. L.; Prestage, J.

    1976-01-01

    Malin's (1975) gravitational theory, which was recently shown by Lindblom and Nester (1975) to be incorrect, is modified by means of a recently proposed method for obtaining viable gravitational theories. The resulting self-consistent theory, which is in effect a Rastall-type modification of the Einstein theory, exhibits nonconservation of momentum, yet agrees with all experimental limits known to date within the post-Newtonian approximation framework.

  20. Water-wave gap solitons: an approximate theory and numerical solutions of the exact equations of motion.

    PubMed

    Ruban, V P

    2008-12-01

    It is demonstrated that a standard coupled-mode theory can successfully describe weakly nonlinear gravity water waves in Bragg resonance with a periodic one-dimensional topography. Analytical solutions for gap solitons provided by this theory are in reasonable agreement with numerical simulations of the exact equations of motion for ideal planar potential free-surface flows, even for strongly nonlinear waves. In numerical experiments, self-localized groups of nearly standing water waves can exist up to hundreds of wave periods. Generalizations of the model to the three-dimensional case are also derived. PMID:19256946

  1. Hamiltonian structure of Dubrovin{close_quote}s equation of associativity in 2-d topological field theory

    SciTech Connect

    Galvao, C.A.; Nutku, Y.

    1996-12-01

    mA third order Monge-Amp{grave e}re type equation of associativity that Dubrovin has obtained in 2-d topological field theory is formulated in terms of a variational principle subject to second class constraints. Using Dirac{close_quote}s theory of constraints this degenerate Lagrangian system is cast into Hamiltonian form and the Hamiltonian operator is obtained from the Dirac bracket. There is a new type of Kac-Moody algebra that corresponds to this Hamiltonian operator. In particular, it is not a W-algebra. {copyright} {ital 1996 American Institute of Physics.}

  2. An electric-analog simulation of elliptic partial differential equations using finite element theory

    USGS Publications Warehouse

    Franke, O.L.; Pinder, G.F.; Patten, E.P.

    1982-01-01

    Elliptic partial differential equations can be solved using the Galerkin-finite element method to generate the approximating algebraic equations, and an electrical network to solve the resulting matrices. Some element configurations require the use of networks containing negative resistances which, while physically realizable, are more expensive and time-consuming to construct. ?? 1982.

  3. Statistical systems with phantom scalar interaction in gravitation theory. II. Macroscopic equations and cosmological models

    NASA Astrophysics Data System (ADS)

    Ignatyev, Yu. G.; Agathonov, A. A.; Ignatyev, D. Yu.

    2014-10-01

    Based on the proposed earlier by the Author approach to macroscopic description of scalar interaction, this paper develops the macroscopic model of relativistic plasma with a fantom scalar interaction of elementary particles. In the article the macroscopic equations for a statistical system with scalar interaction of particles are obtained and the complete set of macroscopic equations describing cosmological models is built.

  4. Impact of Accumulated Error on Item Response Theory Pre-Equating with Mixed Format Tests

    ERIC Educational Resources Information Center

    Keller, Lisa A.; Keller, Robert; Cook, Robert J.; Colvin, Kimberly F.

    2016-01-01

    The equating of tests is an essential process in high-stakes, large-scale testing conducted over multiple forms or administrations. By adjusting for differences in difficulty and placing scores from different administrations of a test on a common scale, equating allows scores from these different forms and administrations to be directly compared

  5. Clausius-Clapeyron Equation and Saturation Vapour Pressure: Simple Theory Reconciled with Practice

    ERIC Educational Resources Information Center

    Koutsoyiannis, Demetris

    2012-01-01

    While the Clausius-Clapeyron equation is very important as it determines the saturation vapour pressure, in practice it is replaced by empirical, typically Magnus-type, equations which are more accurate. It is shown that the reduced accuracy reflects an inconsistent assumption that the latent heat of vaporization is constant. Not only is this…

  6. Impact of Accumulated Error on Item Response Theory Pre-Equating with Mixed Format Tests

    ERIC Educational Resources Information Center

    Keller, Lisa A.; Keller, Robert; Cook, Robert J.; Colvin, Kimberly F.

    2016-01-01

    The equating of tests is an essential process in high-stakes, large-scale testing conducted over multiple forms or administrations. By adjusting for differences in difficulty and placing scores from different administrations of a test on a common scale, equating allows scores from these different forms and administrations to be directly compared…

  7. A shock-layer theory based on thirteen-moment equations and DSMC calculations of rarefied hypersonic flows

    NASA Technical Reports Server (NTRS)

    Cheng, H. K.; Wong, Eric Y.; Dogra, V. K.

    1991-01-01

    Grad's thirteen-moment equations are applied to the flow behind a bow shock under the formalism of a thin shock layer. Comparison of this version of the theory with Direct Simulation Monte Carlo calculations of flows about a flat plate at finite attack angle has lent support to the approach as a useful extension of the continuum model for studying translational nonequilibrium in the shock layer. This paper reassesses the physical basis and limitations of the development with additional calculations and comparisons. The streamline correlation principle, which allows transformation of the 13-moment based system to one based on the Navier-Stokes equations, is extended to a three-dimensional formulation. The development yields a strip theory for planar lifting surfaces at finite incidences. Examples reveal that the lift-to-drag ratio is little influenced by planform geometry and varies with altitudes according to a 'bridging function' determined by correlated two-dimensional calculations.

  8. The Theory of Individual Based Discrete-Time Processes

    NASA Astrophysics Data System (ADS)

    Challenger, Joseph D.; Fanelli, Duccio; McKane, Alan J.

    2014-07-01

    A general theory is developed to study individual based models which are discrete in time. We begin by constructing a Markov chain model that converges to a one-dimensional map in the infinite population limit. Stochastic fluctuations are hence intrinsic to the system and can induce qualitative changes to the dynamics predicted from the deterministic map. From the Chapman-Kolmogorov equation for the discrete-time Markov process, we derive the analogues of the Fokker-Planck equation and the Langevin equation, which are routinely employed for continuous time processes. In particular, a stochastic difference equation is derived which accurately reproduces the results found from the Markov chain model. Stochastic corrections to the deterministic map can be quantified by linearizing the fluctuations around the attractor of the map. The proposed scheme is tested on stochastic models which have the logistic and Ricker maps as their deterministic limits.

  9. A kinetic-theory approach to turbulent chemically reacting flows

    NASA Technical Reports Server (NTRS)

    Chung, P. M.

    1976-01-01

    The paper examines the mathematical and physical foundations for the kinetic theory of reactive turbulent flows, discussing the differences and relation between the kinetic and averaged equations, and comparing some solutions of the kinetic equations obtained by the Green's function method with those obtained by the approximate bimodal method. The kinetic method described consists essentially in constructing the probability density functions of the chemical species on the basis of solutions of the Langevin stochastic equation for the influence of eddies on the behavior of fluid elements. When the kinetic equations are solved for the structure of the diffusion flame established in a shear layer by the bimodal method, discontinuities in gradients of the mean concentrations at the two flame edges appear. This is a consequence of the bimodal approximation of all distribution functions by two dissimilar half-Maxwellian functions, which is a very crude approximation. These discontinuities do not appear when the solutions are constructed by the Green's function method described here.

  10. The study of Renner-Teller excited states with equation of motion coupled-cluster theory

    NASA Astrophysics Data System (ADS)

    Brown, Shawn Thomas

    The Renner-Teller (R-T) effect causes splitting in the bending potential of linear molecules with degenerate electronic states and greatly complicates experimental spectra. Traditional SCF procedures fail to describe most of these R-T electronic excited states because they suffer from the so-called variational collapse. To avoid the difficulty involved in applying multi-reference methods to these systems, we make use of the equation of motion coupled cluster method (EOM-CC). The EOM-CC method utilizes the ground state CC wave function to obtain electronic excited state energies, therefore it does not suffer from variational collapse. So in an effort to find a straightforward and accurate method for application to these special cases, we employed EOM-CC in the examination of several triatomic electronic excited states. In the first work included, EOM-CCSD was used to produce the bending potentials of the first seven electronic excited states of CS2 in order to resolve definitively some discrepancies between experiment and theory. The geometry of the B~1 B2 state was found to be severely bent and to be the lower R-T component of the 1Δu state. The second work involves determining the energetics, harmonic vibrational frequencies, equilibrium geometries and dipole moments of the ground and first triplet excited state of CCO. In order to compute the antisymmetric bending frequency, EOM-CCSD was needed. The Renner parameter, ɛ, and average harmonic bending frequency, ω2, were computed via EOM- CCSD and agreed well with experiment. Based on this agreement, similar analysis was performed on the SiSiO molecule in the third work presented. Comparison of a number of properties amongst CCO, SiCO, CSiO, SiSiO were discussed. CSiO was found to have an aberrantly large ɛ value. Since the trend in the bending frequency appears to follow expectation, ɛ seems to be a value dependent on the electronic structure. It is shown through these three examples that EOM-CCSD is indeed a reliable and accurate method for the study of R- T excited states. Future use of the method for similar applications is encouraged.

  11. L{sup p} Theory for Super-Parabolic Backward Stochastic Partial Differential Equations in the Whole Space

    SciTech Connect

    Du Kai Qiu, Jinniao Tang Shanjian

    2012-04-15

    This paper is concerned with semi-linear backward stochastic partial differential equations (BSPDEs for short) of super-parabolic type. An L{sup p}-theory is given for the Cauchy problem of BSPDEs, separately for the case of p Element-Of (1,2] and for the case of p Element-Of (2,{infinity}). A comparison theorem is also addressed.

  12. Harmonically bound Brownian motion in fluids under shear: Fokker-Planck and generalized Langevin descriptions

    NASA Astrophysics Data System (ADS)

    Híjar, Humberto

    2015-02-01

    We study the Brownian motion of a particle bound by a harmonic potential and immersed in a fluid with a uniform shear flow. We describe this problem first in terms of a linear Fokker-Planck equation which is solved to obtain the probability distribution function for finding the particle in a volume element of its associated phase space. We find the explicit form of this distribution in the stationary limit and use this result to show that both the equipartition law and the equation of state of the trapped particle are modified from their equilibrium form by terms increasing as the square of the imposed shear rate. Subsequently, we propose an alternative description of this problem in terms of a generalized Langevin equation that takes into account the effects of hydrodynamic correlations and sound propagation on the dynamics of the trapped particle. We show that these effects produce significant changes, manifested as long-time tails and resonant peaks, in the equilibrium and nonequilibrium correlation functions for the velocity of the Brownian particle. We implement numerical simulations based on molecular dynamics and multiparticle collision dynamics, and observe a very good quantitative agreement between the predictions of the model and the numerical results, thus suggesting that this kind of numerical simulations could be used as complement of current experimental techniques.

  13. Study on Langevin model parameters of velocity in turbulent shear flows

    NASA Astrophysics Data System (ADS)

    Tanière, Anne; Arcen, Boris; Oesterlé, Benoît; Pozorski, Jacek

    2010-11-01

    This paper deals with the stochastic equation used to predict the fluctuating velocity of a fluid particle in a nonhomogeneous turbulent flow, in the frame of probability density function (PDF) approaches. It is shown that a Langevin-type equation is appropriate provided its parameters (drift and diffusion matrices) are suitably specified. By following the approach proposed in the literature for homogeneous turbulent shear flows, these parameters have been identified using data from direct numerical simulations (DNS) of both channel and pipe flows. Using statistics extracted from the computation of the channel flow, it is shown that the drift matrix of the stochastic differential equation can reasonably be assumed to be diagonal but not spherical. This behavior of the drift coefficients is confirmed by the available results for a turbulent pipe flow at low Reynolds number. Concerning the diffusion matrix, it is found that this matrix is anisotropic for low Reynolds number flows, a property which has been observed earlier for a homogeneous turbulent shear flow. The pertinence of the present estimation of the drift and diffusion tensors is assessed through different kinds of tests including the incorporation of these parameters in a purely Lagrangian, or stand-alone, PDF computation.

  14. Harmonically bound Brownian motion in fluids under shear: Fokker-Planck and generalized Langevin descriptions.

    PubMed

    Híjar, Humberto

    2015-02-01

    We study the Brownian motion of a particle bound by a harmonic potential and immersed in a fluid with a uniform shear flow. We describe this problem first in terms of a linear Fokker-Planck equation which is solved to obtain the probability distribution function for finding the particle in a volume element of its associated phase space. We find the explicit form of this distribution in the stationary limit and use this result to show that both the equipartition law and the equation of state of the trapped particle are modified from their equilibrium form by terms increasing as the square of the imposed shear rate. Subsequently, we propose an alternative description of this problem in terms of a generalized Langevin equation that takes into account the effects of hydrodynamic correlations and sound propagation on the dynamics of the trapped particle. We show that these effects produce significant changes, manifested as long-time tails and resonant peaks, in the equilibrium and nonequilibrium correlation functions for the velocity of the Brownian particle. We implement numerical simulations based on molecular dynamics and multiparticle collision dynamics, and observe a very good quantitative agreement between the predictions of the model and the numerical results, thus suggesting that this kind of numerical simulations could be used as complement of current experimental techniques. PMID:25768490

  15. Analytical Theory of the Destruction Terms in Dissipation Rate Transport Equations

    NASA Technical Reports Server (NTRS)

    Rubinstein, Robert; Zhou, Ye

    1996-01-01

    Modeled dissipation rate transport equations are often derived by invoking various hypotheses to close correlations in the corresponding exact equations. D. C. Leslie suggested that these models might be derived instead from Kraichnan's wavenumber space integrals for inertial range transport power. This suggestion is applied to the destruction terms in the dissipation rate equations for incompressible turbulence, buoyant turbulence, rotating incompressible turbulence, and rotating buoyant turbulence. Model constants like C(epsilon 2) are expressed as integrals; convergence of these integrals implies the absence of Reynolds number dependence in the corresponding destruction term. The dependence of C(epsilon 2) on rotation rate emerges naturally; sensitization of the modeled dissipation rate equation to rotation is not required. A buoyancy related effect which is absent in the exact transport equation for temperature variance dissipation, but which sometimes improves computational predictions, also arises naturally. Both the presence of this effect and the appropriate time scale in the modeled transport equation depend on whether Bolgiano or Kolmogorov inertial range scaling applies. A simple application of these methods leads to a preliminary, dissipation rate equation for rotating buoyant turbulence.

  16. Deformed SW curve and the null vector decoupling equation in Toda field theory

    NASA Astrophysics Data System (ADS)

    Poghossian, Rubik

    2016-04-01

    It is shown that the deformed Seiberg-Witten curve equation after Fourier transform is mapped into a differential equation for the AGT dual 2d CFT cnformal block containing an extra completely degenerate field. We carefully match parameters in two sides of duality thus providing not only a simple independent prove of the AGT correspondence in Nekrasov-Shatashvili limit, but also an extension of AGT to the case when a secondary field is included in the CFT conformal block. Implications of our results in the study of monodromy problems for a large class of n'th order Fuchsian differential equations are discussed.

  17. Correctness of certain integral equation theories for core-softened fluids

    PubMed Central

    Huš, Matej; Zalar, Matja; Urbic, Tomaz

    2013-01-01

    Integral equation approaches, based on the Ornstein-Zernike equation, provide a fast way to calculate phase diagrams and thermodynamic properties of systems as opposed to time-consuming and computationally expensive computer simulations. However, when employing integral equations it is necessary to introduce simplifications. The Ornstein-Zernike equation merely relates two unknown functions h(r) and c(r), and another relation (closer) between these two functions is needed. The later function cannot be obtained in a closed form and it is always in some approximations. Various approximations exist with each of its own advantages and disadvantages. In this work we extensively tested hyper-netted chain, Percus-Yevick, Kovalenko-Hirata, and Rogers-Young closure on an interaction model with core-softened potential. Convergence domain was established for each method. We calculated pair distribution functions, pressure, and excess energy. Results were compared with Monte Carlo simulation results and literature data from molecular dynamics simulations. PMID:23781806

  18. Self-affine polytopes. Applications to functional equations and matrix theory

    SciTech Connect

    Voynov, Andrey S

    2011-10-31

    A special kind of functional equation with compression of the argument--the affine self-similarity equation--is studied. The earlier known one-dimensional self-similarity equations are generalized to the multidimensional case of functions of several variables. A criterion for the existence and uniqueness of an L{sub p}-solution is established. Description of such equations involves classification of finite-dimensional convex self-affine compact sets. In this work properties of such objects are thoroughly analysed; in particular, a counterexample to the well-known conjecture about the structure of such bodies, which was put forward in 1991, is given. Applications of the results obtained include some facts about the convergence of products of stochastic matrices; also, criteria for the convergence of some subdivision algorithms are suggested. Bibliography: 39 titles.

  19. Dynamics of essential collective motions in proteins: Theory

    NASA Astrophysics Data System (ADS)

    Stepanova, Maria

    2007-11-01

    A general theoretical background is introduced for characterization of conformational motions in protein molecules, and for building reduced coarse-grained models of proteins, based on the statistical analysis of their phase trajectories. Using the projection operator technique, a system of coupled generalized Langevin equations is derived for essential collective coordinates, which are generated by principal component analysis of molecular dynamic trajectories. The number of essential degrees of freedom is not limited in the theory. An explicit analytic relation is established between the generalized Langevin equation for essential collective coordinates and that for the all-atom phase trajectory projected onto the subspace of essential collective degrees of freedom. The theory introduced is applied to identify correlated dynamic domains in a macromolecule and to construct coarse-grained models representing the conformational motions in a protein through a few interacting domains embedded in a dissipative medium. A rigorous theoretical background is provided for identification of dynamic correlated domains in a macromolecule. Examples of domain identification in protein G are given and employed to interpret NMR experiments. Challenges and potential outcomes of the theory are discussed.

  20. Density and pair-density scaling for deriving the Euler equation in density-functional and pair-density-functional theory

    SciTech Connect

    Nagy, A.

    2011-09-15

    A link between density and pair density functional theories is presented. Density and pair density scaling are used to derive the Euler equation in both theories. Density scaling provides a constructive way of obtaining approximations for the Pauli potential. The Pauli potential (energy) of the density functional theory is expressed as the difference of the scaled and original exchange-correlation potentials (energies).

  1. Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory

    SciTech Connect

    Nakatsuji, Hiroshi Nakashima, Hiroyuki

    2015-05-21

    The Schrödinger equation (SE) and the antisymmetry principle constitute the governing principle of chemistry. A general method of solving the SE was presented before as the free complement (FC) theory, which gave highly accurate solutions for small atoms and molecules. We assume here to use the FC theory starting from the local valence bond wave function. When this theory is applied to larger molecules, antisymmetrizations of electronic wave functions become time-consuming and therefore, an additional breakthrough is necessary concerning the antisymmetry principle. Usually, in molecular calculations, we first construct the wave function to satisfy the antisymmetry rule, “electronic wave functions must be prescribed to be antisymmetric for all exchanges of electrons, otherwise bosonic interference may disturb the basis of the science.” Starting from determinantal wave functions is typical. Here, we give an antisymmetrization theory, called inter-exchange (iExg) theory, by dividing molecular antisymmetrizations to those within atoms and between atoms. For the electrons belonging to distant atoms in a molecule, only partial antisymmetrizations or even no antisymmetrizations are necessary, depending on the distance between the atoms. So, the above antisymmetry rule is not necessarily followed strictly to get the results of a desired accuracy. For this and other reasons, the necessary parts of the antisymmetrization operations become very small as molecules become larger, leading finally to the operation counts of lower orders of N, the number of electrons. This theory creates a natural antisymmetrization method that is useful for large molecules.

  2. Self-consistent field theory of collisions: Orbital equations with asymptotic sources and self-averaged potentials

    SciTech Connect

    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 continuum HF and its improvements.

  3. Equation-of-state spinning fluids in the Einstein-Cartan theory

    NASA Technical Reports Server (NTRS)

    Ray, John R.; Smalley, Larry L.

    1987-01-01

    The relativistic fluid equations may be completed in two physically distinct methods. One method assumes the mass, rho, (or particle number) is conserved, while the other method assumes an equation of state of the form P = P(rho). A variational principle for the mass conservation method both with and without an intrinsic spin for the fluid was constructed earlier (Ray and Smalley, 1982 and 1983). A variational principle for the fluid described by an equation of state both with and without spin is formulated. In all cases the variational principle is set in the Einstein-Cartan metric-torsion U4 geometry. The results for general relativity follow as a special case.

  4. Equations of motion and conservation laws in a theory of stably stratified turbulence

    NASA Astrophysics Data System (ADS)

    L'vov, Victor S.; Rudenko, Oleksii

    2008-12-01

    This paper is part of an invited talk given at the international conference 'Turbulent Mixing and Beyond'. We consider non-isothermal fluid flows and revise simplifications of basic hydrodynamic equations for such flows, arriving eventually at a generalization of the Oberbeck-Boussinesq approximation valid for arbitrary equation of state including both non-ideal gases as well as liquids. The proposed approach is based on a suggested general definition of potential temperature. Special attention is paid to the energy conservation principle: the proposed approximation exactly preserves the total mechanical energy by approximate equations of motion. It is emphasized explicitly the importance for any turbulent boundary layer model to respect the conservation laws.

  5. AdS/CFT connection between Boltzmann and Einstein equations: Kinetic theory and pure gravity in AdS space

    SciTech Connect

    Iyer, Ramakrishnan; Mukhopadhyay, Ayan

    2010-04-15

    The AdS/CFT correspondence defines a sector with universal strongly coupled dynamics in the field theory as the dual of pure gravity in AdS described by Einstein's equation with a negative cosmological constant. We explain here, from the field-theoretic viewpoint how the dynamics in this sector gets determined by the expectation value of the energy-momentum tensor alone. We first show that the Boltzmann equation has very special solutions which could be functionally completely determined in terms of the energy-momentum tensor alone. We call these solutions conservative solutions. We indicate why conservative solutions should also exist when we refine this kinetic description to go closer to the exact microscopic theory or even move away from the regime of weak coupling so that no kinetic description could be employed. We argue that these conservative solutions form the universal sector dual to pure gravity at strong coupling and large N. Based on this observation, we propose a regularity condition on the energy-momentum tensor so that the dual solution in pure gravity has a smooth future horizon. We also study if irreversibility emerges only at long time scales of observation, unlike the case of the Boltzmann equation.

  6. The statistical theory of the fracture of fragile bodies. Part 2: The integral equation method

    NASA Technical Reports Server (NTRS)

    Kittl, P.

    1984-01-01

    It is demonstrated how with the aid of a bending test, the Weibull fracture risk function can be determined - without postulating its analytical form - by resolving an integral equation. The respective solutions for rectangular and circular section beams are given. In the first case the function is expressed as an algorithm and in the second, in the form of series. Taking into account that the cumulative fracture probability appearing in the solution to the integral equation must be continuous and monotonically increasing, any case of fabrication or selection of samples can be treated.

  7. Evolution equation of population genetics: Relation to the density-matrix theory of quasiparticles with general dispersion laws

    NASA Astrophysics Data System (ADS)

    Bezák, V.

    2003-02-01

    The Waxman-Peck theory of population genetics is discussed in regard of soil bacteria. Each bacterium is understood as a carrier of a phenotypic parameter p. The central objective is the calculation of the probability density with respect to p, Φ(p,t;p0), of the carriers living at time t>0, provided that initially at t0=0, all bacteria carried the phenotypic parameter p0=0. The theory involves two small parameters: the mutation probability μ and a parameter γ involved in a function w(p) defining the fitness of the bacteria to survive the generation time τ and give birth to an offspring. The mutation from a state p to a state q is defined by a Gaussian with a dispersion σ2m. The author focuses our attention on a function φ(p,t) which determines uniquely the function Φ(p,t;p0) and satisfies a linear equation (Waxman’s equation). The Green function of this equation is mathematically identical with the one-particle Bloch density matrix, where μ characterizes the order of magnitude of the potential energy. (In the x representation, the potential energy is proportional to the inverted Gaussian with the dispersion σ2m). The author solves Waxman’s equation in the standard style of a perturbation theory and discusses how the solution depends on the choice of the fitness function w(p). In a sense, the function c(p)=1-w(p)/w(0) is analogous to the dispersion function E(p) of fictitious quasiparticles. In contrast to Waxman’s approximation, where c(p) was taken as a quadratic function, c(p)≈γp2, the author exemplifies the problem with another function, c(p)=γ[1-exp(-ap2)], where γ is small but a may be large. The author shows that the use of this function in the theory of the population genetics is the same as the use of a nonparabolic dispersion law E=E(p) in the density-matrix theory. With a general function c(p), the distribution function Φ(p,t;0) is composed of a δ-function component, N(t)δ(p), and a blurred component. When discussing the limiting transition for t→∞, the author shows that his function c(p) implies that N(t)→N(∞)≠0 in contrast with the asymptotics N(t)→0 resulting from the use of Waxman’s function c(p)˜p2.

  8. A population-level model from the microscopic dynamics in Escherichia coli chemotaxis via Langevin approximation

    NASA Astrophysics Data System (ADS)

    He, Zhuo-Ran; Wu, Tai-Lin; Ouyang, Qi; Tu, Yu-Hai

    2012-09-01

    Recent extensive studies of Escherichia coli (E. coli) chemotaxis have achieved a deep understanding of its microscopic control dynamics. As a result, various quantitatively predictive models have been developed to describe the chemotactic behavior of E. coli motion. However, a population-level partial differential equation (PDE) that rationally incorporates such microscopic dynamics is still insufficient. Apart from the traditional Keller-Segel (K-S) equation, many existing population-level models developed from the microscopic dynamics are integro-PDEs. The difficulty comes mainly from cell tumbles which yield a velocity jumping process. Here, we propose a Langevin approximation method that avoids such a difficulty without appreciable loss of precision. The resulting model not only quantitatively reproduces the results of pathway-based single-cell simulators, but also provides new inside information on the mechanism of E. coli chemotaxis. Our study demonstrates a possible alternative in establishing a simple population-level model that allows for the complex microscopic mechanisms in bacterial chemotaxis.

  9. Expectation-maximization of the potential of mean force and diffusion coefficient in Langevin dynamics from single molecule FRET data photon by photon.

    PubMed

    Haas, Kevin R; Yang, Haw; Chu, Jhih-Wei

    2013-12-12

    The dynamics of a protein along a well-defined coordinate can be formally projected onto the form of an overdamped Lagevin equation. Here, we present a comprehensive statistical-learning framework for simultaneously quantifying the deterministic force (the potential of mean force, PMF) and the stochastic force (characterized by the diffusion coefficient, D) from single-molecule Förster-type resonance energy transfer (smFRET) experiments. The likelihood functional of the Langevin parameters, PMF and D, is expressed by a path integral of the latent smFRET distance that follows Langevin dynamics and realized by the donor and the acceptor photon emissions. The solution is made possible by an eigen decomposition of the time-symmetrized form of the corresponding Fokker-Planck equation coupled with photon statistics. To extract the Langevin parameters from photon arrival time data, we advance the expectation-maximization algorithm in statistical learning, originally developed for and mostly used in discrete-state systems, to a general form in the continuous space that allows for a variational calculus on the continuous PMF function. We also introduce the regularization of the solution space in this Bayesian inference based on a maximum trajectory-entropy principle. We use a highly nontrivial example with realistically simulated smFRET data to illustrate the application of this new method. PMID:23937300

  10. Equations of State of Elements Based on the Generalized Fermi-Thomas Theory

    DOE R&D Accomplishments Database

    Feynman, R. P.; Metropolis, N.; Teller, E.

    1947-04-28

    The Fermi-Thomas model has been used to derive the equation of state of matter at high pressures and at various temperatures. Calculations have been carried out both without and with the exchange terms. Discussion of similarity transformations lead to the virial theorem and to correlation of solutions for different Z-values.

  11. Theory of the Lattice Boltzmann method: Derivation of macroscopic equations via the Maxwell iteration

    NASA Astrophysics Data System (ADS)

    Yong, Wen-An; Zhao, Weifeng; Luo, Li-Shi

    2016-03-01

    We propose using the Maxwell iteration to derive the hydrodynamic equations from the lattice Boltzmann equation (LBE) with an external forcing term. The proposed methodology differs from existing approaches in several aspects. First, it need not explicitly introduce multiple-timescales or the Knudsen number, both of which are required in the Chapman-Enskog analysis. Second, it need not use the Hilbert expansion of the hydrodynamic variables, which is necessary in the asymptotic analysis of the LBE. The proposed methodology assumes the acoustic scaling (or the convective scaling) δt˜δx , thus δt is the only expansion parameter in the analysis of the LBE system, and it leads to the Navier-Stokes equations in compressible form. The forcing density derived in this work can reproduce existing forcing schemes by adjusting appropriate parameters. The proposed methodology also analyzes the numerical accuracy of the LBE. In particular, it shows the Mach number Ma should scale as O (δt1 /3) to maintain the truncation errors due to Ma and δt in balance when δt→0 , so that the LBE can converge to the expected hydrodynamic equations effectively and efficiently.

  12. The method of local linear approximation in the theory of nonlinear functional-differential equations

    SciTech Connect

    Slyusarchuk, Vasilii E

    2010-10-06

    Conditions for the existence of solutions to the nonlinear functional-differential equation (d{sup m}x(t))/dt{sup m} + (fx)(t)=h(t), t element of R in the space of functions bounded on the axes are obtained by using local linear approximation to the operator F. Bibliography: 21 items.

  13. Tap density equations of granular powders based on the rate process theory and the free volume concept.

    PubMed

    Hao, Tian

    2015-02-28

    The tap density of a granular powder is often linked to the flowability via the Carr index that measures how tight a powder can be packed, under an assumption that more easily packed powders usually flow poorly. Understanding how particles are packed is important for revealing why a powder flows better than others. There are two types of empirical equations that were proposed to fit the experimental data of packing fractions vs. numbers of taps in the literature: the inverse logarithmic and the stretched exponential. Using the rate process theory and the free volume concept under the assumption that particles will obey similar thermodynamic laws during the tapping process if the "granular temperature" is defined in a different way, we obtain the tap density equations, and they are reducible to the two empirical equations currently widely used in literature. Our equations could potentially fit experimental data better with an additional adjustable parameter. The tapping amplitude and frequency, the weight of the granular materials, and the environmental temperature are grouped into this parameter that weighs the pace of the packing process. The current results, in conjunction with our previous findings, may imply that both "dry" (granular) and "wet" (colloidal and polymeric) particle systems are governed by the same physical mechanisms in term of the role of the free volume and how particles behave (a rate controlled process). PMID:25589375

  14. Separability of a modified Dirac equation in a five-dimensional rotating, charged black hole in string theory

    SciTech Connect

    Wu Shuangqing

    2009-08-15

    The aim of this paper is to investigate the separability of a spin-1/2 spinor field in a five-dimensional rotating, charged black hole constructed by Cvetic and Youm in string theory, in the case when three U(1) charges are set equal. This black hole solution represents a natural generalization of the famous four-dimensional Kerr-Newman solution to five dimensions with the inclusion of a Chern-Simons term to the Maxwell equation. It is shown that the usual Dirac equation cannot be separated by variables in this general spacetime with two independent angular momenta. However if one supplements an additional counterterm into the usual Dirac operator, then the modified Dirac equation for the spin-1/2 spinor particles is separable in this rotating, charged Einstein-Maxwell-Chern-Simons black hole background geometry. A first-order symmetry operator that commutes with the modified Dirac operator has exactly the same form as that previously found in the uncharged Myers-Perry black hole case. It is expressed in terms of a rank-three totally antisymmetric tensor and its covariant derivative. This tensor obeys a generalized Killing-Yano equation and its square is a second-order symmetric Staeckel-Killing tensor admitted by the five-dimensional rotating, charged black hole spacetime.

  15. Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: Application to silicon dioxide

    SciTech Connect

    Sjostrom, Travis; Crockett, Scott

    2015-09-02

    The liquid regime equation of state of silicon dioxide SiO2 is calculated via quantum molecular dynamics in the density range of 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the α-quartz and stishovite phase Hugoniot curves. Below 8 eV calculations are based on Kohn-Sham density functional theory (DFT), and above 8 eV a new orbital-free DFT formulation, presented here, based on matching Kohn-Sham DFT calculations is employed. Recent experimental shock data are found to be in very good agreement with the current results. Finally both experimental and simulation data are used in constructing a new liquid regime equation of state table for SiO2.

  16. Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: Application to silicon dioxide

    DOE PAGESBeta

    Sjostrom, Travis; Crockett, Scott

    2015-09-02

    The liquid regime equation of state of silicon dioxide SiO2 is calculated via quantum molecular dynamics in the density range of 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the α-quartz and stishovite phase Hugoniot curves. Below 8 eV calculations are based on Kohn-Sham density functional theory (DFT), and above 8 eV a new orbital-free DFT formulation, presented here, based on matching Kohn-Sham DFT calculations is employed. Recent experimental shock data are found to be in very good agreement with the current results. Finally both experimental and simulation data are used in constructing a newmore » liquid regime equation of state table for SiO2.« less

  17. Precision Gamma-Ray Spectroscopy at the Institut Laue Langevin

    SciTech Connect

    Boerner, H. G.

    2006-03-13

    Currently the Institut Laue-Langevin follows two main experimental issues in the ILL nuclear physics studies. In the first one thermal neutron capture is used to excite nuclei up to the binding energy. Subsequently emitted gamma rays are characterized with ultra-high precision using the crystal spectrometers GAMS. In the second one, neutron-induced fission allows the study of the structure of heavy neutron-rich isotopes using the LOHENGRIN recoil mass separator. Most of today's measurements at ILL are done using the in-pile target arrangements of these two instruments, but some work is also carried out with neutrons at external positions fed by neutron guides. We will present an overview on the current status of the various experimental approaches and discuss the results and applications of a selected set of measurements.

  18. Potential and Flux Field Landscape Theory of Spatially Inhomogeneous Non-Equilibrium Systems

    NASA Astrophysics Data System (ADS)

    Wu, Wei

    In this dissertation we establish a potential and flux field landscape theory for studying the global stability and dynamics as well as the non-equilibrium thermodynamics of spatially inhomogeneous non-equilibrium dynamical systems. The potential and flux landscape theory developed previously for spatially homogeneous non-equilibrium stochastic systems described by Langevin and Fokker-Planck equations is refined and further extended to spatially inhomogeneous non-equilibrium stochastic systems described by functional Langevin and Fokker-Planck equations. The probability flux field is found to be crucial in breaking detailed balance and characterizing non-equilibrium effects of spatially inhomogeneous systems. It also plays a pivotal role in governing the global dynamics and formulating a set of non-equilibrium thermodynamic equations for a generic class of spatially inhomogeneous stochastic systems. The general formalism is illustrated by studying more specific systems and processes, such as the reaction diffusion system, the Ornstein-Uhlenbeck process, the Brusselator reaction diffusion model, and the spatial stochastic neuronal model. The theory can be applied to a variety of physical, chemical and biological spatially inhomogeneous non-equilibrium systems abundant in nature.

  19. General theory of multistage geminate reactions of isolated pairs of reactants. I. Kinetic equations

    SciTech Connect

    Doktorov, Alexander B.; Kipriyanov, Alexey A.

    2014-05-14

    General matrix approach to the consideration of multistage geminate reactions of isolated pairs of reactants depending on reactant mobility is formulated on the basis of the concept of “effective” particles. Various elementary reactions (stages of multistage reaction including physicochemical processes of internal quantum state changes) proceeding with the participation of isolated pairs of reactants (or isolated reactants) are taken into account. Investigation has been made in terms of kinetic approach implying the derivation of general (matrix) kinetic equations for local and mean probabilities of finding any of the reaction species in the sample under study (or for local and mean concentrations). The recipes for the calculation of kinetic coefficients of the equations for mean quantities in terms of relative coordinates of reactants have been formulated in the general case of inhomogeneous reacting systems. Important specific case of homogeneous reacting systems is considered.

  20. General theory of multistage geminate reactions of isolated pairs of reactants. I. Kinetic equations.

    PubMed

    Doktorov, Alexander B; Kipriyanov, Alexey A

    2014-05-14

    General matrix approach to the consideration of multistage geminate reactions of isolated pairs of reactants depending on reactant mobility is formulated on the basis of the concept of "effective" particles. Various elementary reactions (stages of multistage reaction including physicochemical processes of internal quantum state changes) proceeding with the participation of isolated pairs of reactants (or isolated reactants) are taken into account. Investigation has been made in terms of kinetic approach implying the derivation of general (matrix) kinetic equations for local and mean probabilities of finding any of the reaction species in the sample under study (or for local and mean concentrations). The recipes for the calculation of kinetic coefficients of the equations for mean quantities in terms of relative coordinates of reactants have been formulated in the general case of inhomogeneous reacting systems. Important specific case of homogeneous reacting systems is considered. PMID:24832250

  1. General theory of multistage geminate reactions of isolated pairs of reactants. I. Kinetic equations

    NASA Astrophysics Data System (ADS)

    Doktorov, Alexander B.; Kipriyanov, Alexey A.

    2014-05-01

    General matrix approach to the consideration of multistage geminate reactions of isolated pairs of reactants depending on reactant mobility is formulated on the basis of the concept of "effective" particles. Various elementary reactions (stages of multistage reaction including physicochemical processes of internal quantum state changes) proceeding with the participation of isolated pairs of reactants (or isolated reactants) are taken into account. Investigation has been made in terms of kinetic approach implying the derivation of general (matrix) kinetic equations for local and mean probabilities of finding any of the reaction species in the sample under study (or for local and mean concentrations). The recipes for the calculation of kinetic coefficients of the equations for mean quantities in terms of relative coordinates of reactants have been formulated in the general case of inhomogeneous reacting systems. Important specific case of homogeneous reacting systems is considered.

  2. Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

    SciTech Connect

    Huš, Matej; Urbic, Tomaz; Munaò, Gianmarco

    2014-10-28

    Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl group, and a sphere with a core-softened potential as the hydroxyl group. Different closure approximations of the RISM theory are compared and discussed. The liquid structure of methanol is investigated by calculating site-site radial distribution functions and static structure factors for a wide range of temperatures and densities. Results obtained show a good agreement between RISM and Monte Carlo simulations. The phase behavior of methanol is investigated by employing different thermodynamic routes for the calculation of the RISM free energy, drawing gas-liquid coexistence curves that match the simulation data. Preliminary indications for a putative second critical point between two different liquid phases of methanol are also discussed.

  3. Integration of the Equations of Classical Electrode-Effect Theory with Aerosols

    NASA Astrophysics Data System (ADS)

    Kalinin, A. V.; Leont'ev, N. V.; Terent'ev, A. M.; Umnikov, E. D.

    2016-05-01

    This paper is devoted to an analytical study of the one-dimensional stationary system of equations for modeling of the electrode effect in the Earth's atmospheric layer with aerosols. New integrals of the system are derived. Using these integrals, the expressions for solutions of the system and estimates of the electrode layer's thickness as a function of the aerosol concentration are obtained for numerical parameters close to real.

  4. Self-consistent rate equation theory of cluster size distribution in aggregation phenomena

    NASA Astrophysics Data System (ADS)

    Family, Fereydoon; Popescu, Mihail N.; Amar, Jacques G.

    2002-04-01

    Cluster nucleation and growth by aggregation is the central feature of many physical processes, from polymerization and gelation in polymer science, flocculation and coagulation in aerosol and colloidal chemistry, percolation and coarsening in phase transitions and critical phenomena, agglutination and cell adhesion in biology, to island nucleation and thin-film growth in materials science. Detailed information about the kinetics of aggregation is provided by the time dependent cluster size-distribution, a quantity which can be measured experimentally. While the standard Smoluchowski rate-equation approach has been in general successful in predicting average quantities like the total cluster density, it fails to account for spatial fluctuations and correlations and thus predicts size distributions that are in significant disagreement with both experiments and kinetic Monte Carlo simulations. In this work we outline a new method which takes into account such correlations. We show that by coupling a set of evolution equations for the capture-zone distributions with a set of rate-equations for the island densities one may obtain accurate predictions for the time- and size-dependent rates of monomer capture. In particular, by using this method we obtain excellent results for the capture numbers and island-size distributions in irreversible growth on both one- and two-dimensional substrates.

  5. Nonlinear theory of geostrophic adjustment. Part 2. Two-layer and continuously stratified primitive equations

    NASA Astrophysics Data System (ADS)

    Zeitlin, V.; Reznik, G. M.; Ben Jelloul, M.

    2003-09-01

    This paper continues the work started in Part 1 (Reznik, Zeitlin & Ben Jelloul 2001) and generalizes it to the case of a stratified environment. Geostrophic adjustment of localized disturbances is considered in the context of the two-layer shallow-water and continuously stratified primitive equations in the vertically bounded and horizontally infinite domain on the f-plane. Using multiple-time-scale perturbation expansions in Rossby number Ro we show that stratification does not substantially change the adjustment scenario established in Part 1 and any disturbance of well-defined scale is split in a unique way into slow and fast components with characteristic time scales f_0(-1) and (f_0 Ro)(-1) respectively, where f_0 is the Coriolis parameter. As in Part 1 we distinguish two basic dynamical regimes: quasi-geostrophic (QG) and frontal geostrophic (FG) with small and large deviations of the isopycnal surfaces, respectively. We show that the dynamics of the FG regime in the two-layer model depends strongly on the ratio of the layer depths. The difference between QG and FG scenarios of adjustment is demonstrated. In the QG case the fast component of the flow essentially does not ‘feel’ the slow one and is rapidly dispersed leaving the slow component to evolve according to the standard QG equation (corrections to this equation are found for times t {≫} (f_0 Ro)(-1) ). In the FG case the fast component is a packet of inertial oscillations produced by the initial perturbation. The space-time evolution of the envelope of inertial oscillations obeys a Schrödinger-type modulation equation with coefficients depending on the slow component. In both QG and FG cases we show by direct computations that the fast component does not produce any drag terms in the equations for the slow component; the slow component remains close to the geostrophic balance. However, in the continuously stratified FG regime, as well as in the two-layer regime with the layers of comparable thickness, the splitting is incomplete in the sense that the slow vortical component and the inertial oscillations envelope evolve on the same time scale.

  6. Investigating the Population Sensitivity Assumption of Item Response Theory True-Score Equating across Two Subgroups of Examinees and Two Test Formats

    ERIC Educational Resources Information Center

    von Davier, Alina A.; Wilson, Christine

    2008-01-01

    Dorans and Holland (2000) and von Davier, Holland, and Thayer (2003) introduced measures of the degree to which an observed-score equating function is sensitive to the population on which it is computed. This article extends the findings of Dorans and Holland and of von Davier et al. to item response theory (IRT) true-score equating methods that…

  7. Structural Equation Model of the Consumer-Directed Theory of Empowerment in a Vocational Rehabilitation Context

    ERIC Educational Resources Information Center

    Kosciulek, John F.

    2005-01-01

    One model that is potentially useful in the rehabilitation field is the Consumer-Directed Theory of Empowerment (CDTE; Kosciulek, 1999a). However, additional empirical data are needed to further develop and critically evaluate the CDTE. To accomplish this task, the purpose of this study was to test the hypothesized structural model CDTE in a…

  8. Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method.

    PubMed

    Shen, Tonghao; Su, Neil Qiang; Wu, Anan; Xu, Xin

    2014-03-01

    In this work, we first review the perturbative treatment of an oscillator with cubic anharmonicity. It is shown that there is a quantum-classical correspondence in terms of mean displacement, mean-squared displacement, and the corresponding variance in the first-order perturbation theory, provided that the amplitude of the classical oscillator is fixed at the zeroth-order energy of quantum mechanics EQM (0). This correspondence condition is realized by proposing the extended Langevin dynamics (XLD), where the key is to construct a proper driving force. It is assumed that the driving force adopts a simple harmonic form with its amplitude chosen according to EQM (0), while the driving frequency chosen as the harmonic frequency. The latter can be improved by using the natural frequency of the system in response to the potential if its anharmonicity is strong. By comparing to the accurate numeric results from discrete variable representation calculations for a set of diatomic species, it is shown that the present method is able to capture the large part of anharmonicity, being competitive with the wave function-based vibrational second-order perturbation theory, for the whole frequency range from ∼4400 cm(-1) (H2 ) to ∼160 cm(-1) (Na2 ). XLD shows a substantial improvement over the classical molecular dynamics which ceases to work for hard mode when zero-point energy effects are significant. PMID:24375394

  9. Langevin dynamics simulation of polymer-assisted virus-like assembly

    NASA Astrophysics Data System (ADS)

    Mahalik, J. P.; Muthukumar, M.

    2012-04-01

    Starting from a coarse grained representation of the building units of the minute virus of mice and a flexible polyelectrolyte molecule, we have explored the mechanism of assembly into icosahedral structures with the help of Langevin dynamics simulations and the parallel tempering technique. Regular icosahedra with appropriate symmetry form only in a narrow range of temperature and polymer length. Within this region of parameters where successful assembly would proceed, we have systematically investigated the growth kinetics. The assembly of icosahedra is found to follow the classical nucleation and growth mechanism in the absence of the polymer, with the three regimes of nucleation, linear growth, and slowing down in the later stage. The calculated average nucleation time obeys the laws expected from the classical nucleation theory. The linear growth rate is found to obey the laws of secondary nucleation as in the case of lamellar growth in polymer crystallization. The same mechanism is seen in the simulations of the assembly of icosahedra in the presence of the polymer as well. The polymer reduces the nucleation barrier significantly by enhancing the local concentration of subunits via adsorbing them on their backbone. The details of growth in the presence of the polymer are also found to be consistent with the classical nucleation theory, despite the smallness of the assembled structures.

  10. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation.

    PubMed

    Dutta, Achintya Kumar; Neese, Frank; Izsák, Róbert

    2016-01-21

    In the present paper, the chain of spheres exchange (COSX) approximation is applied to the highest scaling terms in the equation of motion (EOM) coupled cluster equations with single and double excitations, in particular, the terms involving integrals with four virtual labels. It is found that even the acceleration of this single term yields significant computational gains without compromising the desired accuracy of the method. For an excitation energy calculation on a cluster of five water molecules using 585 basis functions, the four virtual term is 9.4 times faster using COSX with a loose grid than using the canonical implementation, which yields a 2.6 fold acceleration for the whole of the EOM calculation. For electron attachment calculations, the four virtual term is 15 times and the total EOM calculation is 10 times faster than the canonical calculation for the same system. The accuracy of the new method was tested using Thiel's test set for excited states using the same settings and the maximum absolute deviation over the whole test set was found to be 12.945 cm(-1) (59 μHartree) for excitation energies and 6.799 cm(-1) (31 μHartree) for electron attachments. Using MP2 amplitudes for the ground state in combination with the parallel evaluation of the full EOM equations in the manner discussed in this paper enabled us to perform calculations for large systems. Electron affinity values for the two lowest states of a Zn protoporphyrine model compound (224 correlated electrons and 1120 basis functions) were obtained in 3 days 19 h using 4 cores of a Xeon E5-2670 processor allocating 10 GB memory per core. Calculating the lowest two excitation energies for trans-retinal (114 correlated electrons and 539 basis functions) took 1 day 21 h using eight cores of the same processor and identical memory allocation per core. PMID:26801015

  11. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

    NASA Astrophysics Data System (ADS)

    Dutta, Achintya Kumar; Neese, Frank; Izsák, Róbert

    2016-01-01

    In the present paper, the chain of spheres exchange (COSX) approximation is applied to the highest scaling terms in the equation of motion (EOM) coupled cluster equations with single and double excitations, in particular, the terms involving integrals with four virtual labels. It is found that even the acceleration of this single term yields significant computational gains without compromising the desired accuracy of the method. For an excitation energy calculation on a cluster of five water molecules using 585 basis functions, the four virtual term is 9.4 times faster using COSX with a loose grid than using the canonical implementation, which yields a 2.6 fold acceleration for the whole of the EOM calculation. For electron attachment calculations, the four virtual term is 15 times and the total EOM calculation is 10 times faster than the canonical calculation for the same system. The accuracy of the new method was tested using Thiel's test set for excited states using the same settings and the maximum absolute deviation over the whole test set was found to be 12.945 cm-1 (59 μHartree) for excitation energies and 6.799 cm-1 (31 μHartree) for electron attachments. Using MP2 amplitudes for the ground state in combination with the parallel evaluation of the full EOM equations in the manner discussed in this paper enabled us to perform calculations for large systems. Electron affinity values for the two lowest states of a Zn protoporphyrine model compound (224 correlated electrons and 1120 basis functions) were obtained in 3 days 19 h using 4 cores of a Xeon E5-2670 processor allocating 10 GB memory per core. Calculating the lowest two excitation energies for trans-retinal (114 correlated electrons and 539 basis functions) took 1 day 21 h using eight cores of the same processor and identical memory allocation per core.

  12. Field theory and weak Euler-Lagrange equation for classical particle-field systems

    SciTech Connect

    Qin, Hong; Burby, Joshua W; Davidson, Ronald C

    2014-10-01

    It is commonly believed that energy-momentum conservation is the result of space-time symmetry. However, for classical particle-field systems, e.g., Klimontovich-Maxwell and Klimontovich- Poisson systems, such a connection hasn't been formally established. The difficulty is due to the fact that particles and the electromagnetic fields reside on different manifolds. To establish the connection, the standard Euler-Lagrange equation needs to be generalized to a weak form. Using this technique, energy-momentum conservation laws that are difficult to find otherwise can be systematically derived.

  13. Theory of warm ionized gases: equation of state and kinetic Schottky anomaly.

    PubMed

    Capolupo, A; Giampaolo, S M; Illuminati, F

    2013-10-01

    Based on accurate Lennard-Jones-type interaction potentials, we derive a closed set of state equations for the description of warm atomic gases in the presence of ionization processes. The specific heat is predicted to exhibit peaks in correspondence to single and multiple ionizations. Such kinetic analog in atomic gases of the Schottky anomaly in solids is enhanced at intermediate and low atomic densities. The case of adiabatic compression of noble gases is analyzed in detail and the implications on sonoluminescence are discussed. In particular, the predicted plasma electron density in a sonoluminescent bubble turns out to be in good agreement with the value measured in recent experiments. PMID:24229140

  14. Time-optimal path planning in dynamic flows using level set equations: theory and schemes

    NASA Astrophysics Data System (ADS)

    Lolla, Tapovan; Lermusiaux, Pierre F. J.; Ueckermann, Mattheus P.; Haley, Patrick J.

    2014-09-01

    We develop an accurate partial differential equation-based methodology that predicts the time-optimal paths of autonomous vehicles navigating in any continuous, strong, and dynamic ocean currents, obviating the need for heuristics. The goal is to predict a sequence of steering directions so that vehicles can best utilize or avoid currents to minimize their travel time. Inspired by the level set method, we derive and demonstrate that a modified level set equation governs the time-optimal path in any continuous flow. We show that our algorithm is computationally efficient and apply it to a number of experiments. First, we validate our approach through a simple benchmark application in a Rankine vortex flow for which an analytical solution is available. Next, we apply our methodology to more complex, simulated flow fields such as unsteady double-gyre flows driven by wind stress and flows behind a circular island. These examples show that time-optimal paths for multiple vehicles can be planned even in the presence of complex flows in domains with obstacles. Finally, we present and support through illustrations several remarks that describe specific features of our methodology.

  15. Time-optimal path planning in dynamic flows using level set equations: theory and schemes

    NASA Astrophysics Data System (ADS)

    Lolla, Tapovan; Lermusiaux, Pierre F. J.; Ueckermann, Mattheus P.; Haley, Patrick J.

    2014-10-01

    We develop an accurate partial differential equation-based methodology that predicts the time-optimal paths of autonomous vehicles navigating in any continuous, strong, and dynamic ocean currents, obviating the need for heuristics. The goal is to predict a sequence of steering directions so that vehicles can best utilize or avoid currents to minimize their travel time. Inspired by the level set method, we derive and demonstrate that a modified level set equation governs the time-optimal path in any continuous flow. We show that our algorithm is computationally efficient and apply it to a number of experiments. First, we validate our approach through a simple benchmark application in a Rankine vortex flow for which an analytical solution is available. Next, we apply our methodology to more complex, simulated flow fields such as unsteady double-gyre flows driven by wind stress and flows behind a circular island. These examples show that time-optimal paths for multiple vehicles can be planned even in the presence of complex flows in domains with obstacles. Finally, we present and support through illustrations several remarks that describe specific features of our methodology.

  16. Application of functional analysis to perturbation theory of differential equations. [nonlinear perturbation of the harmonic oscillator

    NASA Technical Reports Server (NTRS)

    Bogdan, V. M.; Bond, V. B.

    1980-01-01

    The deviation of the solution of the differential equation y' = f(t, y), y(O) = y sub O from the solution of the perturbed system z' = f(t, z) + g(t, z), z(O) = z sub O was investigated for the case where f and g are continuous functions on I x R sup n into R sup n, where I = (o, a) or I = (o, infinity). These functions are assumed to satisfy the Lipschitz condition in the variable z. The space Lip(I) of all such functions with suitable norms forms a Banach space. By introducing a suitable norm in the space of continuous functions C(I), introducing the problem can be reduced to an equivalent problem in terminology of operators in such spaces. A theorem on existence and uniqueness of the solution is presented by means of Banach space technique. Norm estimates on the rate of growth of such solutions are found. As a consequence, estimates of deviation of a solution due to perturbation are obtained. Continuity of the solution on the initial data and on the perturbation is established. A nonlinear perturbation of the harmonic oscillator is considered a perturbation of equations of the restricted three body problem linearized at libration point.

  17. On the equation-of-motion versus in-in approach in cosmological perturbation theory

    NASA Astrophysics Data System (ADS)

    Chen, Xingang; Namjoo, Mohammad Hossein; Wang, Yi

    2016-01-01

    In this paper, we study several issues in the linear equation-of-motion (EoM) and in-in approaches of computing the two-point correlation functions in multi-field inflation. We prove the equivalence between this EoM approach and the first-principle in-in formalism. We check this equivalence using several explicit examples, including cases with scale-invariant corrections and scale-dependent features. Motivated by the explicit proof, we show that the usual procedures in these approaches can be extended and applied to some interesting model categories beyond what has been studied in the literature so far. These include the density perturbations with strong couplings and correlated multi-field initial states.

  18. The solution of fully fuzzy quadratic equation based on optimization theory.

    PubMed

    Allahviranloo, T; Gerami Moazam, L

    2014-01-01

    Firstly in this paper we introduce a new concept of the 2nd power of a fuzzy number. It is exponent to production (EP) method that provides an analytical and approximate solution for fully fuzzy quadratic equation (FFQE): F(X)=D, where F(X)-AX2+BX+C. To use the mentioned EP method, at first the 1-cut solution of FFQE as a real root is obtained and then unknown manipulated unsymmetrical spreads are allocated to the core point. To this purpose we find λ and μ as optimum values which construct the best spreads. Finally to illustrate easy application and rich behavior of EP method, several examples are given. PMID:25009826

  19. A theory of solving TAP equations for Ising models with general invariant random matrices

    NASA Astrophysics Data System (ADS)

    Opper, Manfred; Çakmak, Burak; Winther, Ole

    2016-03-01

    We consider the problem of solving TAP mean field equations by iteration for Ising models with coupling matrices that are drawn at random from general invariant ensembles. We develop an analysis of iterative algorithms using a dynamical functional approach that in the thermodynamic limit yields an effective dynamics of a single variable trajectory. Our main novel contribution is the expression for the implicit memory term of the dynamics for general invariant ensembles. By subtracting these terms, that depend on magnetizations at previous time steps, the implicit memory terms cancel making the iteration dependent on a Gaussian distributed field only. The TAP magnetizations are stable fixed points if a de Almeida-Thouless stability criterion is fulfilled. We illustrate our method explicitly for coupling matrices drawn from the random orthogonal ensemble.

  20. The Solution of Fully Fuzzy Quadratic Equation Based on Optimization Theory

    PubMed Central

    Allahviranloo, T.; Gerami Moazam, L.

    2014-01-01

    Firstly in this paper we introduce a new concept of the 2nd power of a fuzzy number. It is exponent to production (EP) method that provides an analytical and approximate solution for fully fuzzy quadratic equation (FFQE) : F(X˜)=D˜, where F(X˜)=A˜X˜2+B˜X˜+C˜. To use the mentioned EP method, at first the 1-cut solution of FFQE as a real root is obtained and then unknown manipulated unsymmetrical spreads are allocated to the core point. To this purpose we find λ and μ as optimum values which construct the best spreads. Finally to illustrate easy application and rich behavior of EP method, several examples are given. PMID:25009826

  1. COMPARISON OF NUMERICAL METHODS FOR SOLVING THE SECOND-ORDER DIFFERENTIAL EQUATIONS OF MOLECULAR SCATTERING THEORY

    SciTech Connect

    Thomas, L.D.; Alexander, M.H.; Johnson, B.R.; Lester Jr., W. A.; Light, J.C.; McLenithan, K.D.; Parker, G.A.; Redmon, M.J.; Schmalz, T.G.; Secrest, D.; Walker, R.B.

    1980-07-01

    The numerical solution of coupled, second-order differential equations is a fundamental problem in theoretical physics and chemistry. There are presently over 20 commonly used methods. Unbiased comparisons of the methods are difficult to make and few have been attempted. Here we report a comparison of 11 different methods applied to 3 different test problems. The test problems have been constructed to approximate chemical systems of current research interest and to be representative of the state of the art in inelastic molecular collisions. All calculations were done on the same computer and the attempt was made to do all calculations to the same level of accuracy. The results of the initial tests indicated that an improved method might be obtained by using different methods in different integration regions. Such a hybrid program was developed and found to be at least 1.5 to 2.0 times faster than any individual method.

  2. Patched-grid calculations with the Euler and Navier-Stokes equations: Theory and applications

    NASA Technical Reports Server (NTRS)

    Rai, M. M.

    1986-01-01

    A patched-grid approach is one in which the flow region of interest is divided into subregions which are then discretized independently using existing grid generator. The equations of motion are integrated in each subregion in conjunction with patch-boundary schemes which allow proper information transfer across interfaces that separate subregions. The patched-grid approach greatly simplifies the treatment of complex geometries and also the addition of grid points to selected regions of the flow. A conservative patch-boundary condition that can be used with explicit, implicit factored and implicit relaxation schemes is described. Several example calculations that demonstrate the capabilities of the patched-grid scheme are also included.

  3. Solvent exchange in liquid methanol and rate theory

    NASA Astrophysics Data System (ADS)

    Dang, Liem X.; Schenter, Gregory K.

    2016-01-01

    To enhance our understanding of the solvent exchange mechanism in liquid methanol, we report a systematic study using molecular dynamics simulations. We use transition state theory, the Impey-Madden-McDonald method, the reactive flux method, and Grote-Hynes theory to compute the rate constants for this process. Solvent coupling was found to dominate, resulting in a significantly small transmission coefficient. We predict a positive activation volume for methanol exchange. The essential features of the dynamics as well as the pressure dependence are recovered from a Generalized Langevin Equation description of the dynamics. We find that the response to anharmonicity can be decomposed into two time regimes, one corresponding to short time response (<0.1 ps) and long time response (>5 ps). An effective characterization of the process is obtained from launching dynamics from the planar hypersurface corresponding to Grote-Hynes theory, resulting in improved numerical convergence of correlation functions.

  4. Stochastic thermodynamics of Langevin systems under time-delayed feedback control: Second-law-like inequalities.

    PubMed

    Rosinberg, M L; Munakata, T; Tarjus, G

    2015-04-01

    Response lags are generic to almost any physical system and often play a crucial role in the feedback loops present in artificial nanodevices and biological molecular machines. In this paper, we perform a comprehensive study of small stochastic systems governed by an underdamped Langevin equation and driven out of equilibrium by a time-delayed continuous feedback control. In their normal operating regime, these systems settle in a nonequilibrium steady state in which work is permanently extracted from the surrounding heat bath. By using the Fokker-Planck representation of the dynamics, we derive a set of second-law-like inequalities that provide bounds to the rate of extracted work. These inequalities involve additional contributions characterizing the reduction of entropy production due to the continuous measurement process. We also show that the non-Markovian nature of the dynamics requires a modification of the basic relation linking dissipation to the breaking of time-reversal symmetry at the level of trajectories. The modified relation includes a contribution arising from the acausal character of the reverse process. This, in turn, leads to another second-law-like inequality. We illustrate the general formalism with a detailed analytical and numerical study of a harmonic oscillator driven by a linear feedback, which describes actual experimental setups. PMID:25974446

  5. Stochastic thermodynamics of Langevin systems under time-delayed feedback control: Second-law-like inequalities

    NASA Astrophysics Data System (ADS)

    Rosinberg, M. L.; Munakata, T.; Tarjus, G.

    2015-04-01

    Response lags are generic to almost any physical system and often play a crucial role in the feedback loops present in artificial nanodevices and biological molecular machines. In this paper, we perform a comprehensive study of small stochastic systems governed by an underdamped Langevin equation and driven out of equilibrium by a time-delayed continuous feedback control. In their normal operating regime, these systems settle in a nonequilibrium steady state in which work is permanently extracted from the surrounding heat bath. By using the Fokker-Planck representation of the dynamics, we derive a set of second-law-like inequalities that provide bounds to the rate of extracted work. These inequalities involve additional contributions characterizing the reduction of entropy production due to the continuous measurement process. We also show that the non-Markovian nature of the dynamics requires a modification of the basic relation linking dissipation to the breaking of time-reversal symmetry at the level of trajectories. The modified relation includes a contribution arising from the acausal character of the reverse process. This, in turn, leads to another second-law-like inequality. We illustrate the general formalism with a detailed analytical and numerical study of a harmonic oscillator driven by a linear feedback, which describes actual experimental setups.

  6. Third order wave equation in Duffin-Kemmer-Petiau theory: Massive case

    NASA Astrophysics Data System (ADS)

    Markov, Yu. A.; Markova, M. A.; Bondarenko, A. I.

    2015-11-01

    Within the framework of the Duffin-Kemmer-Petiau (DKP) formalism a more consistent approach to the derivation of the third order wave equation obtained earlier by M. Nowakowski [1] on the basis of heuristic considerations is suggested. For this purpose an additional algebraic object, the so-called q -commutator (q is a primitive cubic root of unity) and a new set of matrices ημ instead of the original matrices βμ of the DKP algebra are introduced. It is shown that in terms of these ημ matrices we have succeeded in reducing a procedure of the construction of cubic root of the third order wave operator to a few simple algebraic transformations and to a certain operation of the passage to the limit z →q , where z is some complex deformation parameter entering into the definition of the η -matrices. A corresponding generalization of the result obtained to the case of the interaction with an external electromagnetic field introduced through the minimal coupling scheme is carried out and a comparison with M. Nowakowski's result is performed. A detailed analysis of the general structure for a solution of the first order differential equation for the wave function ψ (x ;z ) is performed and it is shown that the solution is singular in the z →q limit. The application to the problem of construction within the DKP approach of the path integral representation in parasuperspace for the propagator of a massive vector particle in a background gauge field is discussed.

  7. Mercedes–Benz water molecules near hydrophobic wall: Integral equation theories vs Monte Carlo simulations

    PubMed Central

    Urbic, T.; Holovko, M. F.

    2011-01-01

    Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes–Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data. It is shown that at higher temperatures both approximations satisfactory reproduce the simulation data. For lower temperatures, soft mean spherical approximation gives good agreement at low and at high densities while in at mid range densities, the prediction is only qualitative. The formation of a depletion layer between water and hydrophobic surface was also demonstrated and studied. PMID:21992334

  8. Homogeneous droplet nucleation modeled using the gradient theory combined with the PC-SAFT equation of state

    NASA Astrophysics Data System (ADS)

    Planková, Barbora; Hrubý, Jan; Vinš, Václav

    2013-04-01

    In this work, we used the density gradient theory (DGT) combined with the cubic equation of state (EoS) by Peng and Robinson (PR) and the perturbed chain (PC) modification of the SAFT EoS developed by Gross and Sadowski [1]. The PR EoS is based on very simplified physical foundations, it has significant limitations in the accuracy of the predicted thermodynamic properties. On the other hand, the PC-SAFT EoS combines different intermolecular forces, e.g., hydrogen bonding, covalent bonding, Coulombic forces which makes it more accurate in predicting of the physical variables. We continued in our previous works [2,3] by solving the boundary value problem which arose by mathematical solution of the DGT formulation and including the boundary conditions. Achieving the numerical solution was rather tricky; this study describes some of the crucial developments that helped us to overcome the partial problems. The most troublesome were computations for low temperatures where we achieved great improvements compared to [3]. We applied the GT for the n-alkanes: nheptane, n-octane, n-nonane, and n-decane because of the availability of the experimental data. Comparing them with our numerical results, we observed great differences between the theories; the best results gave the combination of the GT and the PC-SAFT. However, a certain temperature drift was observed that is not satisfactorily explained by the present theories.

  9. Dissipative particle dynamics with an effective pair potential from integral equation theory of molecular liquids.

    PubMed

    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. PMID:25162701

  10. Thermodynamic of fluids from a general equation of state: The molecular discrete perturbation theory

    SciTech Connect

    Gámez, Francisco

    2014-06-21

    An extensive generalisation of the discrete perturbation theory for molecular multipolar non-spherical fluids is presented. An analytical expression for the Helmholtz free energy for an equivalent discrete potential is given as a function of density, temperature, and intermolecular parameters with implicit shape and multipolar dependence. By varying the intermolecular parameters through their geometrical and multipolar dependence, a set of molecular fluids are considered and their vapor–liquid phase diagrams are tested against available simulation data. Concretely, multipolar and non-polar Kihara and chainlike fluids are tested and it is found that this theoretical approach is able to reproduce qualitatively and quantitatively well the Monte Carlo data for the selected molecular potentials, except near the critical region.

  11. Scattering theory for the radial H˙1/2-critical wave equation with a cubic convolution

    NASA Astrophysics Data System (ADS)

    Miao, Changxing; Zhang, Junyong; Zheng, Jiqiang

    2015-12-01

    In this paper, we study the global well-posedness and scattering for the wave equation with a cubic convolution ∂t2 u - Δu = ± (| x | - 3 *| u | 2) u in dimensions d ≥ 4. We prove that if the radial solution u with life-span I obeys (u, ut) ∈ Lt∞ (I ; H˙x 1 / 2 (Rd) × H˙x - 1 / 2 (Rd)), then u is global and scatters. By the strategy derived from concentration compactness, we show that the proof of the global well-posedness and scattering is reduced to disprove the existence of two scenarios: soliton-like solution and high to low frequency cascade. Making use of the No-waste Duhamel formula and double Duhamel trick, we deduce that these two scenarios enjoy the additional regularity by the bootstrap argument of [7]. This together with virial analysis implies the energy of such two scenarios is zero and so we get a contradiction.

  12. Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster Theory.

    PubMed

    Huntington, Lee M J; Demel, Ond?ej; Nooijen, Marcel

    2016-01-12

    In this work, several variations of the multireference equation of motion (MR-EOM) methodology are investigated for the calculation of excitation spectra. These variants of MR-EOM are characterized by the following aspects: (1) the operators included in the sequence of similarity transformations of the molecular electronic Hamiltonian, (2) whether permutational symmetries (i.e., hermitization, vertex symmetry) are imposed on the final elements of the similarity-transformed Hamiltonian, (3) the size of the manifold over which the similarity-transformed Hamiltonian is diagonalized, (4) whether the two-body cumulant is included in the expressions defining the amplitudes and the elements of the transformed Hamiltonian. The MR-EOM methods are benchmarked for the calculation of the excitation energies of a test set of organic molecules. With the availability of reliable benchmark data for this test set, it is possible to gauge the relative accuracy of these approaches. We also further examine a subset of the MR-EOM methods for the calculation of the excitation energies of some transition-metal complexes. These systems prove to be particularly difficult for single-reference coupled-cluster methods. PMID:26614092

  13. Langevin Dynamics Simulations of Genome Packing in Bacteriophage

    PubMed Central

    Forrey, Christopher; Muthukumar, M.

    2006-01-01

    We use Langevin dynamics simulations to study the process by which a coarse-grained DNA chain is packaged within an icosahedral container. We focus our inquiry on three areas of interest in viral packing: the evolving structure of the packaged DNA condensate; the packing velocity; and the internal buildup of energy and resultant forces. Each of these areas has been studied experimentally, and we find that we can qualitatively reproduce experimental results. However, our findings also suggest that the phage genome packing process is fundamentally different than that suggested by the inverse spool model. We suggest that packing in general does not proceed in the deterministic fashion of the inverse-spool model, but rather is stochastic in character. As the chain configuration becomes compressed within the capsid, the structure, energy, and packing velocity all become dependent upon polymer dynamics. That many observed features of the packing process are rooted in condensed-phase polymer dynamics suggests that statistical mechanics, rather than mechanics, should serve as the proper theoretical basis for genome packing. Finally we suggest that, as a result of an internal protein unique to bacteriophage T7, the T7 genome may be significantly more ordered than is true for bacteriophage in general. PMID:16617089

  14. Entropy and enthalpy of polyelectrolyte complexation: Langevin dynamics simulations.

    PubMed

    Ou, Zhaoyang; Muthukumar, M

    2006-04-21

    We report a systematic study by Langevin dynamics simulation on the energetics of complexation between two oppositely charged polyelectrolytes of same charge density in dilute solutions of a good solvent with counterions and salt ions explicitly included. The enthalpy of polyelectrolyte complexation is quantified by comparisons of the Coulomb energy before and after complexation. The entropy of polyelectrolyte complexation is determined directly from simulations and compared with that from a mean-field lattice model explicitly accounting for counterion adsorption. At weak Coulomb interaction strengths, e.g., in solvents of high dielectric constant or with weakly charged polyelectrolytes, complexation is driven by a negative enthalpy due to electrostatic attraction between two oppositely charged chains, with counterion release entropy playing only a subsidiary role. In the strong interaction regime, complexation is driven by a large counterion release entropy and opposed by a positive enthalpy change. The addition of salt reduces the enthalpy of polyelectrolyte complexation by screening electrostatic interaction at all Coulomb interaction strengths. The counterion release entropy also decreases in the presence of salt, but the reduction only becomes significant at higher Coulomb interaction strengths. More significantly, in the range of Coulomb interaction strengths appropriate for highly charged polymers in aqueous solutions, complexation enthalpy depends weakly on salt concentration and counterion release entropy exhibits a large variation as a function of salt concentration. Our study quantitatively establishes that polyelectrolyte complexation in highly charged Coulomb systems is of entropic origin. PMID:16674260

  15. Chatter dynamic analysis for Van der Pol Equation with impulsive effect via the theory of flow switchability

    NASA Astrophysics Data System (ADS)

    Fu, Xilin; Zheng, Shasha

    2014-09-01

    In this paper, the phenomenon of free vibrations in LC circuit was introduced as well as some restrictions in the application of triode. Then we optimize the problems and present a certain kind of Van der Pol Equations which can be considered as a class of second-order impulsive switched systems. To investigate the chatter dynamics on such system, we turn to look for conditions that keep the complex pulse phenomena absent. We introduce several conceptions of theory of flow switchability and analyze the flow's dynamical behaviors such as transversal property at a boundary in the normal direction of separation surface by constructing generic mappings. Some sufficient conditions for the absence of pulse phenomena and numerical illustrations of periodic motions are obtained.

  16. On Self-Similar Solutions to a Kinetic Equation Arising in Weak Turbulence Theory for the Nonlinear Schrödinger Equation

    NASA Astrophysics Data System (ADS)

    Kierkels, A. H. M.; Velázquez, J. J. L.

    2016-04-01

    We construct a family of self-similar solutions with fat tails to a quadratic kinetic equation. This equation describes the long time behaviour of weak solutions with finite mass to the weak turbulence equation associated to the nonlinear Schrödinger equation. The solutions that we construct have finite mass, but infinite energy. In Kierkels and Velázquez (J Stat Phys 159:668-712, 2015) self-similar solutions with finite mass and energy were constructed. Here we prove upper and lower exponential bounds on the tails of these solutions.

  17. The role of Glauber exchange in soft collinear effective theory and the Balitsky-Fadin-Kuraev-Lipatov Equation

    NASA Astrophysics Data System (ADS)

    Fleming, Sean

    2014-07-01

    In soft collinear effective theory (SCET) the interaction between high energy quarks moving in opposite directions involving momentum transfer much smaller than the center-of-mass energy is described by the Glauber interaction operator which has two-dimensional Coulomb-like behavior. Here, we determine this n- n bar collinear Glauber interaction operator and consider its renormalization properties at one loop. At this order a rapidity divergence appears which gives rise to an infrared divergent (IR) rapidity anomalous dimension commonly called the gluon Regge trajectory. We then go on to consider the forward quark scattering cross section in SCET. The emission of real soft gluons from the Glauber interaction gives rise to the Lipatov vertex. Squaring and adding the real and virtual amplitudes results in a cancelation of IR divergences, however the rapidity divergence remains. We introduce a rapidity counter-term to cancel the rapidity divergence, and derive a rapidity renormalization group equation which is the Balitsky-Fadin-Kuraev-Lipatov Equation. This connects Glauber interactions with the emergence of Regge behavior in SCET.

  18. Hamiltonian and Brownian systems with long-range interactions: V. Stochastic kinetic equations and theory of fluctuations

    NASA Astrophysics Data System (ADS)

    Chavanis, Pierre-Henri

    2008-10-01

    We developed a theory of fluctuations for Brownian systems with weak long-range interactions. For these systems, there exists a critical point separating a homogeneous phase from an inhomogeneous phase. Starting from the stochastic Smoluchowski equation governing the evolution of the fluctuating density field of Brownian particles, we determine the expression of the correlation function of the density fluctuations around a spatially homogeneous equilibrium distribution. In the stable regime, we find that the temporal correlation function of the Fourier components of density fluctuations decays exponentially rapidly, with the same rate as the one characterizing the damping of a perturbation governed by the deterministic mean field Smoluchowski equation (without noise). On the other hand, the amplitude of the spatial correlation function in Fourier space diverges at the critical point T=Tc (or at the instability threshold k=km) implying that the mean field approximation breaks down close to the critical point, and that the phase transition from the homogeneous phase to the inhomogeneous phase occurs sooner. By contrast, the correlations of the velocity fluctuations remain finite at the critical point (or at the instability threshold). We give explicit examples for the Brownian Mean Field (BMF) model and for Brownian particles interacting via the gravitational potential and via the attractive Yukawa potential. We also introduce a stochastic model of chemotaxis for bacterial populations generalizing the deterministic mean field Keller-Segel model by taking into account fluctuations and memory effects.

  19. Divergence of the isospin-asymmetry expansion of the nuclear equation of state in many-body perturbation theory

    NASA Astrophysics Data System (ADS)

    Wellenhofer, Corbinian; Holt, Jeremy W.; Kaiser, Norbert

    2016-05-01

    The isospin-asymmetry dependence of the nuclear-matter equation of state obtained from microscopic chiral two- and three-body interactions in second-order many-body perturbation theory is examined in detail. The quadratic, quartic, and sextic coefficients in the Maclaurin expansion of the free energy per particle of infinite homogeneous nuclear matter with respect to the isospin asymmetry are extracted numerically using finite differences, and the resulting polynomial isospin-asymmetry parametrizations are compared to the full isospin-asymmetry dependence of the free energy. It is found that in the low-temperature and high-density regime where the radius of convergence of the expansion is generically zero, the inclusion of higher-order terms beyond the leading quadratic approximation leads overall to a significantly poorer description of the isospin-asymmetry dependence. In contrast, at high temperatures and densities well below nuclear saturation density, the interaction contributions to the higher-order coefficients are negligible and the deviations from the quadratic approximation are predominantly from the noninteracting term in the many-body perturbation series. Furthermore, we extract the leading logarithmic term in the isospin-asymmetry expansion of the equation of state at zero temperature from the analysis of linear combinations of finite differences. It is shown that the logarithmic term leads to a considerably improved description of the isospin-asymmetry dependence at zero temperature.

  20. Theory of damped quantum rotation in nuclear magnetic resonance spectra. III. Nuclear permutation symmetry of the line shape equation.

    PubMed

    Szymański, S

    2009-12-28

    The damped quantum rotation (DQR) theory describes manifestations in nuclear magnetic resonance spectra of the coherent and stochastic dynamics of N-fold molecular rotors composed of indistinguishable particles. The standard jump model is only a limiting case of the DQR approach; outside this limit, the stochastic motions of such rotors have no kinematic description. In this paper, completing the previous two of this series, consequences of nuclear permutation symmetry for the properties of the DQR line shape equation are considered. The systems addressed are planar rotors, such as aromatic hydrocarbons' rings, occurring inside of molecular crystals oriented in the magnetic field. Under such conditions, oddfold rotors can have nontrivial permutation symmetries only for peculiar orientations while evenfold ones always retain their intrinsic symmetry element, which is rotation by 180 degrees about the N-fold axis; in specific orientations the latter can gain two additional symmetry elements. It is shown that the symmetry selection rules applicable to the classical rate processes in fluids, once recognized as having two diverse aspects, macroscopic and microscopic, are also rigorously valid for the DQR processes in the solid state. However, formal justification of these rules is different because the DQR equation is based on the Pauli principle, which is ignored in the jump model. For objects like the benzene ring, exploitation of these rules in simulations of spectra using the DQR equation can be of critical significance for the feasibility of the calculations. Examples of such calculations for the proton system of the benzene ring in a general orientation are provided. It is also shown that, because of the intrinsic symmetries of the evenfold rotors, many of the DQR processes, which such rotors can undergo, are unobservable in NMR spectra. PMID:20059076

  1. Equation of state of warm dense deuterium and its isotopes from density-functional theory molecular dynamics

    NASA Astrophysics Data System (ADS)

    Danel, J.-F.; Kazandjian, L.; Piron, R.

    2016-04-01

    Of the two approaches of density-functional theory molecular dynamics, quantum molecular dynamics is limited at high temperature by computational cost whereas orbital-free molecular dynamics, based on an approximation of the kinetic electronic free energy, can be implemented in this domain. In the case of deuterium, it is shown how orbital-free molecular dynamics can be regarded as the limit of quantum molecular dynamics at high temperature for the calculation of the equation of state. To this end, accurate quantum molecular dynamics calculations are performed up to 20 eV at mass densities as low as 0.5 g /cm3 and up to 10 eV at mass densities as low as 0.2 g /cm3 . As a result, the limitation in temperature so far attributed to quantum molecular dynamics is overcome and an approach combining quantum and orbital-free molecular dynamics is used to construct an equation of state of deuterium. The thermodynamic domain addressed is that of the fluid phase above 1 eV and 0.2 g /cm3 . Both pressure and internal energy are calculated as functions of temperature and mass density, and various exchange-correlation contributions are compared. The generalized gradient approximation of the exchange-correlation functional, corrected to approximately include the influence of temperature, is retained and the results obtained are compared to other approaches and to experimental shock data; in parts of the thermodynamic domain addressed, these results significantly differ from those obtained in other first-principles investigations which themselves disagree. The equations of state of hydrogen and tritium above 1 eV and above, respectively, 0.1 g /cm3 and 0.3 g /cm3 , can be simply obtained by mass density scaling from the results found for deuterium. This ab initio approach allows one to consistently cover a very large domain of temperature on the domain of mass density outlined above.

  2. Lattice model theory of the equation of state covering the gas, liquid, and solid phases

    NASA Technical Reports Server (NTRS)

    Bonavito, N. L.; Tanaka, T.; Chan, E. M.; Horiguchi, T.; Foreman, J. C.

    1975-01-01

    The three stable states of matter and the corresponding phase transitions were obtained with a single model. Patterned after Lennard-Jones and Devonshires's theory, a simple cubic lattice model containing two fcc sublattices (alpha and beta) is adopted. The interatomic potential is taken to be the Lennard-Jones (6-12) potential. Employing the cluster variation method, the Weiss and the pair approximations on the lattice gas failed to give the correct phase diagrams. Hybrid approximations were devised to describe the lattice term in the free energy. A lattice vibration term corresponding to a free volume correction is included semi-phenomenologically. The combinations of the lattice part and the free volume part yield the three states and the proper phase diagrams. To determine the coexistence regions, the equalities of the pressure and Gibbs free energy per molecule of the coexisting phases were utilized. The ordered branch of the free energy gives rise to the solid phase while the disordered branch yields the gas and liquid phases. It is observed that the triple point and the critical point quantities, the phase diagrams and the coexistence regions plotted are in good agreement with the experimental values and graphs for argon.

  3. Finite-Temperature Non-equilibrium Quasicontinuum Method based on Langevin Dynamics

    SciTech Connect

    Marian, J; Venturini, G; Hansen, B; Knap, J; Ortiz, M; Campbell, G

    2009-05-08

    The concurrent bridging of molecular dynamics and continuum thermodynamics presents a number of challenges, mostly associated with energy transmission and changes in the constitutive description of a material across domain boundaries. In this paper, we propose a framework for simulating coarse dynamic systems in the canonical ensemble using the Quasicontinuum method (QC). The equations of motion are expressed in reduced QC coordinates and are strictly derived from dissipative Lagrangian mechanics. The derivation naturally leads to a classical Langevin implementation where the timescale is governed by vibrations emanating from the finest length scale occurring in the computational cell. The equations of motion are integrated explicitly via Newmark's ({beta} = 0; {gamma} = 1/2) method, leading to a robust numerical behavior and energy conservation. In its current form, the method only allows for wave propagations supported by the less compliant of the two meshes across a heterogeneous boundary, which requires the use of overdamped dynamics to avoid spurious heating due to reflected vibrations. We have applied the method to two independent crystallographic systems characterized by different interatomic potentials (Al and Ta) and have measured thermal expansion in order to quantify the vibrational entropy loss due to homogenization. We rationalize the results in terms of system size, mesh coarseness, and nodal cluster diameter within the framework of the quasiharmonic approximation. For Al, we find that the entropy loss introduced by mesh coarsening varies linearly with the element size, and that volumetric effects are not critical in driving the anharmonic behavior of the simulated systems. In Ta, the anomalies of the interatomic potential employed result in negative and zero thermal expansion at low and high temperatures, respectively.

  4. Using Structural Equation Modeling to Understand Prescription Stimulant Misuse: A Test of the Theory of Triadic Influence

    PubMed Central

    Bavarian, Niloofar; Flay, Brian R.; Ketcham, Patricia L.; Smit, Ellen; Kodama, Cathy; Martin, Melissa; Saltz, Robert F.

    2014-01-01

    Objective To test a theory-driven model of health behavior to predict the illicit use of prescription stimulants (IUPS) among college students. Participants A probability sample of 554 students from one university located in California (response rate = 90.52%). Methods Students completed a paper-based survey developed with guidance from the Theory of Triadic Influence. We first assessed normality of measures and checked for multicollinearity. A single structural equation model of frequency of IUPS in college was then tested using constructs from the theory’s three streams of influence (i.e., intrapersonal, social situation/context, and sociocultural environment) and four levels of causation (i.e., ultimate causes, distal influences, proximal predictors, and immediate precursors). Results Approximately 18% of students reported engaging in IUPS during college, with frequency of use ranging from never to 40 or more times per academic term. The model tested had strong fit and the majority of paths specified within and across streams were significant at the p<.01 level. Additionally, 46% of the variance in IUPS frequency was explained by the tested model. Conclusions Results suggest the utility of the TTI as an integrative model of health behavior, specifically in predicting IUPS, and provide insight on the need for multifaceted prevention and intervention efforts. PMID:24647369

  5. Unification of dynamic density functional theory for colloidal fluids to include inertia and hydrodynamic interactions: derivation and numerical experiments.

    PubMed

    Goddard, B D; Nold, A; Savva, N; Yatsyshin, P; Kalliadasis, S

    2013-01-23

    Starting from the Kramers equation for the phase-space dynamics of the N-body probability distribution, we derive a dynamical density functional theory (DDFT) for colloidal fluids including the effects of inertia and hydrodynamic interactions (HI). We compare the resulting theory to extensive Langevin dynamics simulations for both hard rod systems and three-dimensional hard sphere systems with radially symmetric external potentials. As well as demonstrating the accuracy of the new DDFT, by comparing with previous DDFTs which neglect inertia, HI, or both, we also scrutinize the significance of including these effects. Close to local equilibrium we derive a continuum equation from the microscopic dynamics which is a generalized Navier-Stokes-like equation with additional non-local terms governing the effects of HI. For the overdamped limit we recover analogues of existing configuration-space DDFTs but with a novel diffusion tensor. PMID:23220969

  6. Generalized Fokker-Planck equation, Brownian motion, and ergodicity.

    PubMed

    Plyukhin, A V

    2008-06-01

    Microscopic theory of Brownian motion of a particle of mass M in a bath of molecules of mass mLangevin equation contains nonlinear corrections to the dissipative force, and the generalized Fokker-Planck equation involves derivatives of order higher than 2. These equations are derived from first principles with coefficients expressed in terms of correlation functions of microscopic force on the particle. The coefficients are evaluated explicitly for a generalized Rayleigh model with a finite time of molecule-particle collisions. In the limit of a low-density bath, we recover the results obtained previously for a model with instantaneous binary collisions. In the general case, the equations contain additional corrections, quadratic in bath density, originating from a finite collision time. These corrections survive to order (m/M)2 and are found to make the stationary distribution non-Maxwellian. Some relevant numerical simulations are also presented. PMID:18643246

  7. Action principles, restoration of BRS symmetry and the renormalization group equation for chiral non-Abelian gauge theories in dimensional renormalization with a non-anticommuting γ5

    NASA Astrophysics Data System (ADS)

    Martín, C. P.; Sánchez-Ruiz, D.

    2000-04-01

    The one-loop renormalization of a general chiral gauge theory without scalar and Majorana fields is fully worked out within Breitenlohner and Maison dimensional renormalization scheme. The coefficients of the anomalous terms introduced in the Slavnov-Taylor equations by the minimal subtraction algorithm are calculated and the asymmetric counterterms needed to restore the BRS symmetry, if the anomaly cancellation conditions are met, are computed. The renormalization group equation and its coefficients are worked out in the anomaly free case. The computations draw heavily from the existence of action principles and BRS cohomology theory.

  8. Brownian Motion of a Rayleigh Particle Confined in a Channel: A Generalized Langevin Equation Approach

    NASA Astrophysics Data System (ADS)

    Kim, Changho; Karniadakis, George Em

    2015-03-01

    We study confined Brownian motion by investigating the memory function of a -dimensional hypercube (), which is subject to a harmonic potential and suspended in an ideal gas confined by two parallel walls. For elastic walls and under the infinite-mass limit, we obtain analytic expressions for the force autocorrelation function and the memory function. The transverse-direction memory function possesses a nonnegative tail decaying like , from which anomalous diffusion is expected for . For , the position-dependent friction coefficient becomes larger than the unconfined case and the increment is inversely proportional to the square of the distance from the wall. We also perform molecular dynamics simulations with thermal walls and/or a finite-mass hypercube. We observe faster decay due to the thermal wall ( for and for under the fully thermalizing wall) and convergence behaviors of the finite-mass memory function, which are different from the unconfined case.

  9. Evolution equation for the B-meson distribution amplitude in the heavy-quark effective theory in coordinate space

    NASA Astrophysics Data System (ADS)

    Kawamura, Hiroyuki; Tanaka, Kazuhiro

    2010-06-01

    The B-meson distribution amplitude (DA) is defined as the matrix element of a quark-antiquark bilocal light-cone operator in the heavy-quark effective theory, corresponding to a long-distance component in the factorization formula for exclusive B-meson decays. The evolution equation for the B-meson DA is governed by the cusp anomalous dimension as well as the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi-type anomalous dimension, and these anomalous dimensions give the “quasilocal” kernel in the coordinate-space representation. We show that this evolution equation can be solved analytically in the coordinate space, accomplishing the relevant Sudakov resummation at the next-to-leading logarithmic accuracy. The quasilocal nature leads to a quite simple form of our solution which determines the B-meson DA with a quark-antiquark light-cone separation t in terms of the DA at a lower renormalization scale μ with smaller interquark separations zt (z≤1). This formula allows us to present rigorous calculation of the B-meson DA at the factorization scale ˜mbΛQCD for t less than ˜1GeV-1, using the recently obtained operator product expansion of the DA as the input at μ˜1GeV. We also derive the master formula, which reexpresses the integrals of the DA at μ˜mbΛQCD for the factorization formula by the compact integrals of the DA at μ˜1GeV.

  10. An effective rate equation approach to reaction kinetics in small volumes: theory and application to biochemical reactions in nonequilibrium steady-state conditions.

    PubMed

    Grima, R

    2010-07-21

    Chemical master equations provide a mathematical description of stochastic reaction kinetics in well-mixed conditions. They are a valid description over length scales that are larger than the reactive mean free path and thus describe kinetics in compartments of mesoscopic and macroscopic dimensions. The trajectories of the stochastic chemical processes described by the master equation can be ensemble-averaged to obtain the average number density of chemical species, i.e., the true concentration, at any spatial scale of interest. For macroscopic volumes, the true concentration is very well approximated by the solution of the corresponding deterministic and macroscopic rate equations, i.e., the macroscopic concentration. However, this equivalence breaks down for mesoscopic volumes. These deviations are particularly significant for open systems and cannot be calculated via the Fokker-Planck or linear-noise approximations of the master equation. We utilize the system-size expansion including terms of the order of Omega(-1/2) to derive a set of differential equations whose solution approximates the true concentration as given by the master equation. These equations are valid in any open or closed chemical reaction network and at both the mesoscopic and macroscopic scales. In the limit of large volumes, the effective mesoscopic rate equations become precisely equal to the conventional macroscopic rate equations. We compare the three formalisms of effective mesoscopic rate equations, conventional rate equations, and chemical master equations by applying them to several biochemical reaction systems (homodimeric and heterodimeric protein-protein interactions, series of sequential enzyme reactions, and positive feedback loops) in nonequilibrium steady-state conditions. In all cases, we find that the effective mesoscopic rate equations can predict very well the true concentration of a chemical species. This provides a useful method by which one can quickly determine the regions of parameter space in which there are maximum differences between the solutions of the master equation and the corresponding rate equations. We show that these differences depend sensitively on the Fano factors and on the inherent structure and topology of the chemical network. The theory of effective mesoscopic rate equations generalizes the conventional rate equations of physical chemistry to describe kinetics in systems of mesoscopic size such as biological cells. PMID:20649359

  11. Conformational effect on small angle neutron scattering behavior of interacting polyelectrolyte solutions: a perspective of integral equation theory

    SciTech Connect

    Chen, Wei-Ren; Do, Changwoo; Hong, Kunlun; Liu, Yun; Porcar, L.; Shew, Chwen-Yang; Smith, Greg

    2012-01-01

    We present small angle neutron scattering (SANS) measurements of deuterium oxide (D2O) solutions of linear and star sodium poly(styrene sulfonate) (NaPSS) as a function of polyelectrolyte concentration. Emphasis is on understanding the dependence of their SANS coherent scattering cross section I(Q) on the molecular architecture of single polyelectrolyte. The key finding is that for a given concentration, star polyelectrolytes exhibit more pronounced characteristic peaks in I(Q), and the position of the first peak occurs at a smaller Q compared to their linear counterparts. Based on a model of integral equation theory, we first compare the SANS experimental I(Q) of salt free polyelectrolyte solutions with that predicted theoretically. Having seen their satisfactory qualitative agreement, the dependence of counterion association behavior on polyelectrolyte geometry and concentration is further explored. Our predictions reveal that the ionic environment of polyelectrolyte exhibits a strong dependence on polyelectrolyte geometry at lower polyelectrolyte concentration. However, when both linear and star polyelectrolytes exceed their overlap concentrations, the spatial distribution of counterion is found to be essentially insensitive to polyelectrolyte geometry due to the steric effect.

  12. Predicting the structure of fluids with piecewise constant interactions: Comparing the accuracy of five efficient integral equation theories

    NASA Astrophysics Data System (ADS)

    Hollingshead, Kyle B.; Truskett, Thomas M.

    2015-04-01

    We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair-interaction forms comprising a hard core and a combination of two shoulders and/or wells. Since model pair potentials like these are of interest for discretized or coarse-grained representations of effective interactions in complex fluids (e.g., for computationally intensive inverse optimization problems), we focus here on assessing how accurately their properties can be predicted by analytical or simple numerical closures including Percus-Yevick, hypernetted-chain, and reference hypernetted-chain closures and first-order mean spherical and modified first-order mean spherical approximations. To make quantitative comparisons between the predicted and simulated radial distribution functions, we introduce a cumulative structural error metric. For equilibrium fluid state points of these models, we find that the reference hypernetted-chain closure is the most accurate of the tested approximations as characterized by this metric or related thermodynamic quantities.

  13. Conformational effect on small angle neutron scattering behavior of interacting polyelectrolyte solutions: a perspective of integral equation theory.

    PubMed

    Shew, Chwen-Yang; Do, Changwoo; Hong, Kunlun; Liu, Yun; Porcar, Lionel; Smith, Gregory S; Chen, Wei-Ren

    2012-07-14

    We present small angle neutron scattering (SANS) measurements of deuterium oxide (D(2)O) solutions of linear and star sodium poly(styrene sulfonate) (NaPSS) as a function of polyelectrolyte concentration. Emphasis is on understanding the dependence of their SANS coherent scattering cross section I(Q) on the molecular architecture of single polyelectrolyte. The key finding is that for a given concentration, star polyelectrolytes exhibit more pronounced characteristic peaks in I(Q), and the position of the first peak occurs at a smaller Q compared to their linear counterparts. Based on a model of integral equation theory, we first compare the SANS experimental I(Q) of salt-free polyelectrolyte solutions with that predicted theoretically. Having seen their satisfactory qualitative agreement, the dependence of counterion association behavior on polyelectrolyte geometry and concentration is further explored. Our predictions reveal that the ionic environment of polyelectrolyte exhibits a strong dependence on polyelectrolyte geometry at lower polyelectrolyte concentration. However, when both linear and star polyelectrolytes exceed their overlap concentrations, the spatial distribution of counterion is found to be essentially insensitive to polyelectrolyte geometry due to the steric effect. PMID:22803562

  14. Fast and General Method To Predict the Physicochemical Properties of Druglike Molecules Using the Integral Equation Theory of Molecular Liquids.

    PubMed

    Palmer, David S; Mišin, Maksim; Fedorov, Maxim V; Llinas, Antonio

    2015-09-01

    We report a method to predict physicochemical properties of druglike molecules using a classical statistical mechanics based solvent model combined with machine learning. The RISM-MOL-INF method introduced here provides an accurate technique to characterize solvation and desolvation processes based on solute-solvent correlation functions computed by the 1D reference interaction site model of the integral equation theory of molecular liquids. These functions can be obtained in a matter of minutes for most small organic and druglike molecules using existing software (RISM-MOL) (Sergiievskyi, V. P.; Hackbusch, W.; Fedorov, M. V. J. Comput. Chem. 2011, 32, 1982-1992). Predictions of caco-2 cell permeability and hydration free energy obtained using the RISM-MOL-INF method are shown to be more accurate than the state-of-the-art tools for benchmark data sets. Due to the importance of solvation and desolvation effects in biological systems, it is anticipated that the RISM-MOL-INF approach will find many applications in biophysical and biomedical property prediction. PMID:26212723

  15. Development of an equation of state for electrolyte solutions by combining the statistical associating fluid theory and the mean spherical approximation for the nonprimitive model.

    PubMed

    Zhao, Honggang; dos Ramos, M Carolina; McCabe, Clare

    2007-06-28

    A statistical associating fluid theory to model electrolyte fluids that explicitly accounts for solvent molecules by modeling water as a dipolar square-well associating fluid is presented. Specifically the statistical associating fluid theory for potentials of variable range (SAFT-VR) is combined with integral equation theory and the generalized mean spherical approximation using the nonprimitive model to describe the long-range ion-ion, ion-dipole, and dipole-dipole interactions. Isothermal-isobaric ensemble Monte Carlo simulations have been performed in order to test the new theoretical approach. In particular, simulations are performed for different ion concentrations and different ratios of the cation, anion, and solvent segment diameters. Predictions for the thermodynamic properties from the new equation of state are compared with the computer simulation data. Additionally, results from a combination of the SAFT-VR approach with Debye-Huckel theory and the primitive model are also presented and compared to those obtained with the nonprimitive model to illustrate the advantages of the new statistical associating fluid theory for potentials of variable range plus dipole and electrolytes (SAFT-VR+DE) approach. The results show that the proposed equation of state provides a good description of the PVT properties of electrolyte fluids with different sizes of ions and solvent. PMID:17614560

  16. Obtaining Some Degree of Correspondence Between Unequatable Scores: A Comparison of Item Response Theory and Equipercentile Equating Methods.

    ERIC Educational Resources Information Center

    Yen, Wendy M.

    Test scores that are not perfectly reliable cannot be strictly equated unless they are strictly parallel. This fact implies that tau equivalence can be lost if an equipercentile equating is applied to observed scores that are not strictly parallel. Thirty-six simulated data sets are produced to simulate equating tests with different difficulties

  17. Uniformly Asymptotic Frequency Domain Green's Functions for the Acoustic Equation - Theory and Applications in Two and Three Dimensions

    NASA Astrophysics Data System (ADS)

    Yedlin, Matthew; Virieux, Jean

    2010-05-01

    As data collection in both seismic data acquisition and radar continues to improve, more emphasis is being placed on data pre-processing and inversion, in particular frequency domain waveform inversion in seismology [1], and, for example, time-domain waveform inversion in crosshole radar measurements [2]. Complementary to these methods are the sensitivity kernel techniques established initially in seismology [3, 4]. However, these methods have also been employed in crosshole radar tomography [5]. The sensitivity kernel technique has most recently been applied to the analysis of diffraction of waves in shallow water [6]. Central to the sensitivity kernel techniques is the use of an appropriate Green's function in either two or three dimensions and a background model is assumed for the calculation of the Green's function. In some situations, the constant velocity Green's function is used [5] but in other situations a smooth background model is used in a ray-type approximation. In the case of the smooth background model, computation of a ray-tracing type Green's function is problematic since at the source point the rays convergence, creating a singularity in the computation of the Jacobian used in the amplitude calculation. In fact the source is an axial caustic in two dimensions and a point caustic in three dimensions [7]. To obviate this problem, we will create a uniform asymptotic ansatz [8], explaining in detail how it is obtained in two dimensions. We will then show how to extend the results to three dimensions. In both cases, the Green's function will be obtained in the frequency domain for the acoustic equation with smoothly varying density and bulk modulus. The application of the new Green's function technique will provide more flexibility in the computation of sensitivities, both in seismological and radar applications. References [1] R. G. Pratt. 1999, Seismic waveform inversion in the frequency domain, part 1: Theory and verification in a physical scale model. Geophysics 64(3), pp. 888-901. [2] J. R. Ernst, A. G. Green, H. Maurer and K. Holliger. 2007, Application of a new 2D time-domain full-waveform inversion scheme to crosshole radar data. Geophysics 72, pp. J53. [3] H. Marquering, F. Dahlen and G. Nolet. 1999, Three-dimensional sensitivity kernels for finite-frequency traveltimes: The banana-doughnut paradox. Geophysical Journal International 137(3), pp. 805-815. [4] J. Tromp, C. Tape and Q. Liu. 2005, Seismic tomography, adjoint methods, time reversal and banana-doughnut kernels. Geophysical Journal International 160(1), pp. 195-216. [5] M. L. Buursink, T. C. Johnson, P. S. Routh and M. D. Knoll. 2008, Crosshole radar velocity tomography with finite-frequency fresnel volume sensitivities. Geophysical Journal International 172(1), pp. 1-17. [6] I. Iturbe, P. Roux, J. Virieux and B. Nicolas. 2009, Travel-time sensitivity kernels versus diffraction patterns obtained through double beam-forming in shallow water. J. Acoust. Soc. Am. 126(2), pp. 713-720. [7] E. Zauderer. 1971, Uniform asymptotic solutios of the reduced wave equation. Journal of Mathematical Analysis and Application 30, pp. 157-171. [8] M. J. Yedlin. 1987, Uniform asymptotic solution for the Green's function for the two-dimensional acoustic equation. J. Acoust. Soc. Am. 81(2) pp. 238-243.

  18. NEW HYPERON EQUATIONS OF STATE FOR SUPERNOVAE AND NEUTRON STARS IN DENSITY-DEPENDENT HADRON FIELD THEORY

    SciTech Connect

    Banik, Sarmistha; Hempel, Matthias; Bandyopadhyay, Debades

    2014-10-01

    We develop new hyperon equation of state (EoS) tables for core-collapse supernova simulations and neutron stars. These EoS tables are based on a density-dependent relativistic hadron field theory where baryon-baryon interaction is mediated by mesons, using the parameter set DD2 for nucleons. Furthermore, light and heavy nuclei along with interacting nucleons are treated in the nuclear statistical equilibrium model of Hempel and Schaffner-Bielich which includes excluded volume effects. Of all possible hyperons, we consider only the contribution of Λs. We have developed two variants of hyperonic EoS tables: in the npΛφ case the repulsive hyperon-hyperon interaction mediated by the strange φ meson is taken into account, and in the npΛ case it is not. The EoS tables for the two cases encompass a wide range of densities (10{sup –12} to ∼1 fm{sup –3}), temperatures (0.1 to 158.48 MeV), and proton fractions (0.01 to 0.60). The effects of Λ hyperons on thermodynamic quantities such as free energy per baryon, pressure, or entropy per baryon are investigated and found to be significant at higher densities. The cold, β-equilibrated EoS (with the crust included self-consistently) results in a 2.1 M {sub ☉} maximum mass neutron star for the npΛφ case, whereas that for the npΛ case is 1.95 M {sub ☉}. The npΛφ EoS represents the first supernova EoS table involving hyperons that is directly compatible with the recently measured 2 M {sub ☉} neutron stars.

  19. Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

    NASA Astrophysics Data System (ADS)

    Epifanovsky, Evgeny; Klein, Kerstin; Stopkowicz, Stella; Gauss, Jürgen; Krylov, Anna I.

    2015-08-01

    We present a formalism and an implementation for calculating spin-orbit couplings (SOCs) within the EOM-CCSD (equation-of-motion coupled-cluster with single and double substitutions) approach. The following variants of EOM-CCSD are considered: EOM-CCSD for excitation energies (EOM-EE-CCSD), EOM-CCSD with spin-flip (EOM-SF-CCSD), EOM-CCSD for ionization potentials (EOM-IP-CCSD) and electron attachment (EOM-EA-CCSD). We employ a perturbative approach in which the SOCs are computed as matrix elements of the respective part of the Breit-Pauli Hamiltonian using zeroth-order non-relativistic wave functions. We follow the expectation-value approach rather than the response-theory formulation for property calculations. Both the full two-electron treatment and the mean-field approximation (a partial account of the two-electron contributions) have been implemented and benchmarked using several small molecules containing elements up to the fourth row of the periodic table. The benchmark results show the excellent performance of the perturbative treatment and the mean-field approximation. When used with an appropriate basis set, the errors with respect to experiment are below 5% for the considered examples. The findings regarding basis-set requirements are in agreement with previous studies. The impact of different correlation treatment in zeroth-order wave functions is analyzed. Overall, the EOM-IP-CCSD, EOM-EA-CCSD, EOM-EE-CCSD, and EOM-SF-CCSD wave functions yield SOCs that agree well with each other (and with the experimental values when available). Using an EOM-CCSD approach that provides a more balanced description of the target states yields more accurate results.

  20. Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations.

    PubMed

    Epifanovsky, Evgeny; Klein, Kerstin; Stopkowicz, Stella; Gauss, Jürgen; Krylov, Anna I

    2015-08-14

    We present a formalism and an implementation for calculating spin-orbit couplings (SOCs) within the EOM-CCSD (equation-of-motion coupled-cluster with single and double substitutions) approach. The following variants of EOM-CCSD are considered: EOM-CCSD for excitation energies (EOM-EE-CCSD), EOM-CCSD with spin-flip (EOM-SF-CCSD), EOM-CCSD for ionization potentials (EOM-IP-CCSD) and electron attachment (EOM-EA-CCSD). We employ a perturbative approach in which the SOCs are computed as matrix elements of the respective part of the Breit-Pauli Hamiltonian using zeroth-order non-relativistic wave functions. We follow the expectation-value approach rather than the response-theory formulation for property calculations. Both the full two-electron treatment and the mean-field approximation (a partial account of the two-electron contributions) have been implemented and benchmarked using several small molecules containing elements up to the fourth row of the periodic table. The benchmark results show the excellent performance of the perturbative treatment and the mean-field approximation. When used with an appropriate basis set, the errors with respect to experiment are below 5% for the considered examples. The findings regarding basis-set requirements are in agreement with previous studies. The impact of different correlation treatment in zeroth-order wave functions is analyzed. Overall, the EOM-IP-CCSD, EOM-EA-CCSD, EOM-EE-CCSD, and EOM-SF-CCSD wave functions yield SOCs that agree well with each other (and with the experimental values when available). Using an EOM-CCSD approach that provides a more balanced description of the target states yields more accurate results. PMID:26277122

  1. On derivation of EIH (Einstein--Infeld--Hoffman) equations of motion from the linearized metric of general relativity theory

    NASA Astrophysics Data System (ADS)

    Brumberg, Victor

    2007-11-01

    The half-century old idea of Infeld to use the variational principle of the general relativity field equations is reminded to show that the commonly employed EIH (Einstein Infeld Hoffman) equations of motion may be derived from the linearized (weak-field) metric alone. Based on it, the linearized metric might be sufficient for post-Newtonian celestial mechanics and astrometry enabling one to derive the post-Newtonian equations of motion and rotation of celestial bodies as well as the post-Newtonian equations of light propagation within the general relativity framework.

  2. Numerical Solution of 3D Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in a Confined Environment

    SciTech Connect

    Meng, Da; Zheng, Bin; Lin, Guang; Sushko, Maria L.

    2014-08-29

    We have developed efficient numerical algorithms for the solution of 3D steady-state Poisson-Nernst-Planck equations (PNP) with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are discretized by finite difference scheme and solved iteratively by Gummel method with relaxation. The Nernst-Planck equations are transformed into Laplace equations through the Slotboom transformation. Algebraic multigrid method is then applied to efficiently solve the Poisson equation and the transformed Nernst-Planck equations. A novel strategy for calculating excess chemical potentials through fast Fourier transforms is proposed which reduces computational complexity from O(N2) to O(NlogN) where N is the number of grid points. Integrals involving Dirac delta function are evaluated directly by coordinate transformation which yields more accurate result compared to applying numerical quadrature to an approximated delta function. Numerical results for ion and electron transport in solid electrolyte for Li ion batteries are shown to be in good agreement with the experimental data and the results from previous studies.

  3. Interpretation of surface diffusion data with Langevin simulations: a quantitative assessment.

    PubMed

    Diamant, M; Rahav, S; Ferrando, R; Alexandrowicz, G

    2015-04-01

    Diffusion studies of adsorbates moving on a surface are often analyzed using 2D Langevin simulations. These simulations are computationally cheap and offer valuable insight into the dynamics, however, they simplify the complex interactions between the substrate and adsorbate atoms, neglecting correlations in the motion of the two species. The effect of this simplification on the accuracy of observables extracted using Langevin simulations was previously unquantified. Here we report a numerical study aimed at assessing the validity of this approach. We compared experimentally accessible observables which were calculated using a Langevin simulation with those obtained from explicit molecular dynamics simulations. Our results show that within the range of parameters we explored Langevin simulations provide a good alternative for calculating the diffusion procress, i.e. the effect of correlations is too small to be observed within the numerical accuracy of this study and most likely would not have a significant effect on the interpretation of experimental data. Our comparison of the two numerical approaches also demonstrates the effect temperature dependent friction has on the calculated observables, illustrating the importance of accounting for such a temperature dependence when interpreting experimental data. PMID:25743627

  4. Channel-based Langevin approach for the stochastic Hodgkin-Huxley neuron

    NASA Astrophysics Data System (ADS)

    Huang, Yandong; Rüdiger, Sten; Shuai, Jianwei

    2013-01-01

    Stochasticity in ion channel gating is the major source of intrinsic neuronal noise, which can induce many important effects in neuronal dynamics. Several numerical implementations of the Langevin approach have been proposed to approximate the Markovian dynamics of the Hodgkin-Huxley neuronal model. In this work an improved channel-based Langevin approach is proposed by introducing a truncation procedure to limit the state fractions in the range of [0, 1]. The truncated fractions are put back into the state fractions in the next time step for channel noise calculation. Our simulations show that the bounded Langevin approaches combined with the restored process give better approximations to the statistics of action potentials with the Markovian method. As a result, in our approach the channel state fractions are disturbed by two terms of noise: an uncorrelated Gaussian noise and a time-correlated noise obtained from the truncated fractions. We suggest that the restoration of truncated fractions is a critical process for a bounded Langevin method.

  5. Effects of atomic coherences and injected field on the dynamics of generalized Lorenz-Haken equation

    NASA Astrophysics Data System (ADS)

    Deng, X. L.; Ma, H. Q.; Chen, B. D.; Huang, H. B.

    2001-11-01

    Considering the atomic coherences and injected classical field, we derived the generalized Lorenz-Haken equation (GLHE) by using the technique of quantum Langevin operator. The dynamics of this equation is then studied numerically, and the results show that the atomic coherences and injected field can inhibit the chaos of the field in the cavity.

  6. Boltzmann equation modelling of Learning Dynamics. Comment on "Collective learning modeling based on the kinetic theory of active particles" by D. Burini et al.

    NASA Astrophysics Data System (ADS)

    Shizgal, Bernie

    2016-03-01

    The paper by Burini et al. [7] presents an interesting use of the Boltzmann equation of kinetic theory to model real learning processes. The authors provide a comprehensive discussion of the basic concepts involved in their modelling work. The Boltzmann equation as used by physicists and chemists to model a variety of transport processes in many diverse fields is based on the notion of the binary collisions between identifiable particles in the defined system [9]. The particles exchange energy on collision and the distribution function, which depends on the three velocity components and the three spatial coordinates, varies with time. The classical or quantum collision dynamics between particles play a central role in the definition of the kernels in the integral operators that define the Boltzmann equation [8].

  7. Solvent Binding Analysis and Computational Alanine Scanning of the Bovine Chymosin-Bovine κ-Casein Complex Using Molecular Integral Equation Theory.

    PubMed

    Palmer, David S; Sørensen, Jesper; Schiøtt, Birgit; Fedorov, Maxim V

    2013-12-10

    We demonstrate that the relative binding thermodynamics of single-point mutants of a model protein-peptide complex (the bovine chymosin-bovine κ-casein complex) can be calculated accurately and efficiently using molecular integral equation theory. The results are shown to be in good overall agreement with those obtained using implicit continuum solvation models. Unlike the implicit continuum models, however, molecular integral equation theory provides useful information about the distribution of solvent density. We find that experimentally observed water-binding sites on the surface of bovine chymosin can be identified quickly and accurately from the density distribution functions computed by molecular integral equation theory. The bovine chymosin-bovine κ-casein complex is of industrial interest because bovine chymosin is widely used to cleave bovine κ-casein and to initiate milk clotting in the manufacturing of processed dairy products. The results are interpreted in light of the recent discovery that camel chymosin is a more efficient clotting agent than bovine chymosin for bovine milk. PMID:26592300

  8. Polymer field-theory simulations on graphics processing units

    NASA Astrophysics Data System (ADS)

    Delaney, Kris T.; Fredrickson, Glenn H.

    2013-09-01

    We report the first CUDA graphics-processing-unit (GPU) implementation of the polymer field-theoretic simulation framework for determining fully fluctuating expectation values of equilibrium properties for periodic and select aperiodic polymer systems. Our implementation is suitable both for self-consistent field theory (mean-field) solutions of the field equations, and for fully fluctuating simulations using the complex Langevin approach. Running on NVIDIA Tesla T20 series GPUs, we find double-precision speedups of up to 30 compared to single-core serial calculations on a recent reference CPU, while single-precision calculations proceed up to 60 faster than those on the single CPU core. Due to intensive communications overhead, an MPI implementation running on 64 CPU cores remains two times slower than a single GPU.

  9. Theory of relativistic Brownian motion: the (1+3) -dimensional case.

    PubMed

    Dunkel, Jörn; Hänggi, Peter

    2005-09-01

    A theory for (1+3) -dimensional relativistic Brownian motion under the influence of external force fields is put forward. Starting out from a set of relativistically covariant, but multiplicative Langevin equations we describe the relativistic stochastic dynamics of a forced Brownian particle. The corresponding Fokker-Planck equations are studied in the laboratory frame coordinates. In particular, the stochastic integration prescription--i.e., the discretization rule dilemma--is elucidated (prepoint discretization rule versus midpoint discretization rule versus postpoint discretization rule). Remarkably, within our relativistic scheme we find that the postpoint rule (or the transport form) yields the only Fokker-Planck dynamics from which the relativistic Maxwell-Boltzmann statistics is recovered as the stationary solution. The relativistic velocity effects become distinctly more pronounced by going from one to three spatial dimensions. Moreover, we present numerical results for the asymptotic mean-square displacement of a free relativistic Brownian particle moving in 1+3 dimensions. PMID:16241514

  10. Spectral Decomposition of a Fokker-Planck Equation at Criticality

    NASA Astrophysics Data System (ADS)

    Bologna, M.; Beig, M. T.; Svenkeson, A.; Grigolini, P.; West, B. J.

    2015-07-01

    The mean field for a complex network consisting of a large but finite number of random two-state elements, , has been shown to satisfy a nonlinear Langevin equation. The noise intensity is inversely proportional to . In the limiting case , the solution to the Langevin equation exhibits a transition from exponential to inverse power law relaxation as criticality is approached from above or below the critical point. When , the inverse power law is truncated by an exponential decay with rate , the evaluation of which is the main purpose of this article. An analytic/numeric approach is used to obtain the lowest-order eigenvalues in the spectral decomposition of the solution to the corresponding Fokker-Planck equation and its equivalent Schrödinger equation representation.

  11. Wavy film flows down an inclined plane: Perturbation theory and general evolution equation for the film thickness

    SciTech Connect

    Frenkel, A.L.; Indireshkumar, K.

    1999-10-01

    Wavy film flow of incompressible Newtonian fluid down an inclined plane is considered. The question is posed as to the parametric conditions under which the description of evolution can be approximately reduced for all time to a single evolution equation for the film thickness. An unconventional perturbation approach yields the most general evolution equation and least restrictive conditions on its validity. The advantages of this equation for analytical and numerical studies of three-dimensional waves in inclined films are pointed out. {copyright} {ital 1999} {ital The American Physical Society}

  12. The linear theory of functional differential equations: existence theorems and the problem of pointwise completeness of the solutions

    SciTech Connect

    Beklaryan, Leva A

    2011-03-31

    A boundary value problem and an initial-boundary value problems are considered for a linear functional differential equation of point type. A suitable scale of functional spaces is introduced and existence theorems for solutions are stated in terms of this scale, in a form analogous to Noether's theorem. A key fact is established for the initial boundary value problem: the space of classical solutions of the adjoint equation must be extended to include impulsive solutions. A test for the pointwise completeness of solutions is obtained. The results presented are based on a formalism developed by the author for this type of equation. Bibliography: 7 titles.

  13. Role of the Charge-Transfer State in Reduced Langevin Recombination in Organic Solar Cells: A Theoretical Study

    PubMed Central

    2015-01-01

    Reduced Langevin recombination has been observed in organic solar cells (OSCs) for many years, but its origin is still unclear. A recent work by Burke et al. (Adv. Energy Mater.2015, 5, 1500123-1) was inspired by this reduced Langevin recombination, and they proposed an equilibrium model of charge-transfer (CT) states that correlates the open-circuit voltage of OSCs with experimentally available device parameters. In this work, we extend Burke et al.’s CT model further and for the first time directly correlate the reduced Langevin recombination with the energetic and dynamic behavior of the CT state. Recombination through CT states leads in a straightforward manner to a decrease in the Langevin reduction factor with increasing temperature, without explicit consideration of the temperature dependence of the mobility. To verify the correlation between the CT states and reduced Langevin recombination, we incorporated this CT model and the reduced Langevin model into drift-diffusion simulations of a bilayer OSC. The simulations not only successfully reproduced realistic current–voltage (J–V) characteristics of the bilayer OSC, but also demonstrate that the two models consistently lead to same value of the apparent Langevin reduction factor. PMID:26640611

  14. Evolutionary game theory for physical and biological scientists. II. Population dynamics equations can be associated with interpretations

    PubMed Central

    Liao, David; Tlsty, Thea D.

    2014-01-01

    The use of mathematical equations to analyse population dynamics measurements is being increasingly applied to elucidate complex dynamic processes in biological systems, including cancer. Purely ‘empirical’ equations may provide sufficient accuracy to support predictions and therapy design. Nevertheless, interpretation of fitting equations in terms of physical and biological propositions can provide additional insights that can be used both to refine models that prove inconsistent with data and to understand the scope of applicability of models that validate. The purpose of this tutorial is to assist readers in mathematically associating interpretations with equations and to provide guidance in choosing interpretations and experimental systems to investigate based on currently available biological knowledge, techniques in mathematical and computational analysis and methods for in vitro and in vivo experiments. PMID:25097752

  15. Langevin approach to noise modelling of bipolar microwave transistors

    NASA Astrophysics Data System (ADS)

    Patti, F.; Miceli, V.; Spagnolo, B.

    2000-04-01

    We present a new approach to study the complete stochastic properties of fluctuations of the output current of microwave transistors. We obtain the π-hybrid model of bipolar microwave transistors with the noise internal sources starting from experimental on-wafer measurements of the scattering and noise parameters. We derive the stochastic differential equations of the Giacoletto model for different loads and source admittances. We give the analytical temporal behavior of the second moment of the output current, assuming particular given correlation functions between the internal noise sources.

  16. Analysis of the methods for the derivation of binary kinetic equations in the theory of fluorescence concentration quenching

    NASA Astrophysics Data System (ADS)

    Doktorov, A. B.

    2014-09-01

    In the framework of unified many-particle approach the familiar problem of fluorescence concentration quenching in the presence of pumping (light pulse) of arbitrary intensity is considered. This process is a vivid and the simplest example of multistage bulk reaction including bimolecular irreversible quenching reaction and reversible monomolecular transformation as elementary stages. General relation between the kinetics of multistage bulk reaction and that of the elementary stage of quenching has been established. This allows one to derive general kinetic equations (of two types) for the multistage reaction in question on the basis of general kinetic equations (differential and integro-differential) of elementary stage of quenching. Relying on the same unified many-particle approach we have developed binary approximations with the use of two (frequently employed in the literature) many-particle methods (such as simple superposition approximation and the method of extracting pair channels in three-particle correlation evolution) to the derivation of non-Markovian binary kinetic equations. The possibility of reducing the obtained binary equations to the Markovian equations of formal chemical kinetics has been considered. As an example the exact solution of the problem (for the specific case) is examined, and the applicability of two many particle methods of derivation of binary equations is analyzed.

  17. Analysis of the methods for the derivation of binary kinetic equations in the theory of fluorescence concentration quenching

    SciTech Connect

    Doktorov, A. B.

    2014-09-14

    In the framework of unified many-particle approach the familiar problem of fluorescence concentration quenching in the presence of pumping (light pulse) of arbitrary intensity is considered. This process is a vivid and the simplest example of multistage bulk reaction including bimolecular irreversible quenching reaction and reversible monomolecular transformation as elementary stages. General relation between the kinetics of multistage bulk reaction and that of the elementary stage of quenching has been established. This allows one to derive general kinetic equations (of two types) for the multistage reaction in question on the basis of general kinetic equations (differential and integro-differential) of elementary stage of quenching. Relying on the same unified many-particle approach we have developed binary approximations with the use of two (frequently employed in the literature) many-particle methods (such as simple superposition approximation and the method of extracting pair channels in three-particle correlation evolution) to the derivation of non-Markovian binary kinetic equations. The possibility of reducing the obtained binary equations to the Markovian equations of formal chemical kinetics has been considered. As an example the exact solution of the problem (for the specific case) is examined, and the applicability of two many particle methods of derivation of binary equations is analyzed.

  18. Constant pressure and temperature discrete-time Langevin molecular dynamics

    SciTech Connect

    Grønbech-Jensen, Niels; Farago, Oded

    2014-11-21

    We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are built on our previously developed stochastic thermostat, which has been shown to provide correct statistical configurational sampling for any time step that yields stable trajectories. Here, we extend the method and develop a set of discrete-time equations of motion for both particle dynamics and system volume in order to seek pressure control that is insensitive to the choice of the numerical time step. The resulting method is simple, practical, and efficient. The method is demonstrated through direct numerical simulations of two characteristic model systems—a one-dimensional particle chain for which exact statistical results can be obtained and used as benchmarks, and a three-dimensional system of Lennard-Jones interacting particles simulated in both solid and liquid phases. The results, which are compared against the method of Kolb and Dünweg [J. Chem. Phys. 111, 4453 (1999)], show that the new method behaves according to the objective, namely that acquired statistical averages and fluctuations of configurational measures are accurate and robust against the chosen time step applied to the simulation.

  19. Constant pressure and temperature discrete-time Langevin molecular dynamics.

    PubMed

    Grønbech-Jensen, Niels; Farago, Oded

    2014-11-21

    We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are built on our previously developed stochastic thermostat, which has been shown to provide correct statistical configurational sampling for any time step that yields stable trajectories. Here, we extend the method and develop a set of discrete-time equations of motion for both particle dynamics and system volume in order to seek pressure control that is insensitive to the choice of the numerical time step. The resulting method is simple, practical, and efficient. The method is demonstrated through direct numerical simulations of two characteristic model systems-a one-dimensional particle chain for which exact statistical results can be obtained and used as benchmarks, and a three-dimensional system of Lennard-Jones interacting particles simulated in both solid and liquid phases. The results, which are compared against the method of Kolb and Dünweg [J. Chem. Phys. 111, 4453 (1999)], show that the new method behaves according to the objective, namely that acquired statistical averages and fluctuations of configurational measures are accurate and robust against the chosen time step applied to the simulation. PMID:25416875

  20. A study of Kramers' turnover theory in the presence of exponential memory friction.

    PubMed

    Ianconescu, Reuven; Pollak, Eli

    2015-09-14

    Originally, the challenge of solving Kramers' turnover theory was limited to Ohmic friction, or equivalently, motion of the escaping particle governed by a Langevin equation. Mel'nikov and Meshkov [J. Chem. Phys. 85, 1018 (1986)] (MM) presented a solution valid for Ohmic friction. The turnover theory was derived more generally and for memory friction by Pollak, Grabert, and Hänggi [J. Chem. Phys. 91, 4073 (1989)] (PGH). Mel'nikov proceeded to also provide finite barrier corrections to his theory [Phys. Rev. E 48, 3271 (1993)]. Finite barrier corrections were derived only recently within the framework of PGH theory [E. Pollak and R. Ianconescu, J. Chem. Phys. 140, 154108 (2014)]. A comprehensive comparison between MM and PGH theories including finite barrier corrections and using Ohmic friction showed that the two methods gave quantitatively similar results and were in quantitative agreement with numerical simulation data. In the present paper, we extend the study of the turnover theories to exponential memory friction. By comparing with numerical simulation, we find that PGH theory is rather accurate, even in the strong friction long memory time limit, while MM theory fails. However, inclusion of finite barrier corrections to PGH theory leads to failure in this limit. The long memory time invalidates the fundamental assumption that consecutive traversals of the well are independent of each other. Why PGH theory without finite barrier corrections remains accurate is a puzzle. PMID:26374015

  1. A study of Kramers' turnover theory in the presence of exponential memory friction

    NASA Astrophysics Data System (ADS)

    Ianconescu, Reuven; Pollak, Eli

    2015-09-01

    Originally, the challenge of solving Kramers' turnover theory was limited to Ohmic friction, or equivalently, motion of the escaping particle governed by a Langevin equation. Mel'nikov and Meshkov [J. Chem. Phys. 85, 1018 (1986)] (MM) presented a solution valid for Ohmic friction. The turnover theory was derived more generally and for memory friction by Pollak, Grabert, and Hänggi [J. Chem. Phys. 91, 4073 (1989)] (PGH). Mel'nikov proceeded to also provide finite barrier corrections to his theory [Phys. Rev. E 48, 3271 (1993)]. Finite barrier corrections were derived only recently within the framework of PGH theory [E. Pollak and R. Ianconescu, J. Chem. Phys. 140, 154108 (2014)]. A comprehensive comparison between MM and PGH theories including finite barrier corrections and using Ohmic friction showed that the two methods gave quantitatively similar results and were in quantitative agreement with numerical simulation data. In the present paper, we extend the study of the turnover theories to exponential memory friction. By comparing with numerical simulation, we find that PGH theory is rather accurate, even in the strong friction long memory time limit, while MM theory fails. However, inclusion of finite barrier corrections to PGH theory leads to failure in this limit. The long memory time invalidates the fundamental assumption that consecutive traversals of the well are independent of each other. Why PGH theory without finite barrier corrections remains accurate is a puzzle.

  2. The Theory of Planned Behavior (TPB) and Pre-Service Teachers' Technology Acceptance: A Validation Study Using Structural Equation Modeling

    ERIC Educational Resources Information Center

    Teo, Timothy; Tan, Lynde

    2012-01-01

    This study applies the theory of planned behavior (TPB), a theory that is commonly used in commercial settings, to the educational context to explain pre-service teachers' technology acceptance. It is also interested in examining its validity when used for this purpose. It has found evidence that the TPB is a valid model to explain pre-service…

  3. Calculations of the anisotropy of the fission fragment angular distribution and neutron emission multiplicities prescission from Langevin dynamics

    SciTech Connect

    Jia Ying; Bao Jingdong

    2007-03-15

    The anisotropy of the fission fragment angular distribution defined at the saddle point and the neutron multiplicities emitted prior to scission for fissioning nuclei {sup 224}Th, {sup 229}Np, {sup 248}Cf, and {sup 254}Fm are calculated simultaneously by using a set of realistic coupled two-dimensional Langevin equations, where the (c,h,{alpha}=0) nuclear parametrization is employed. In comparison with the one-dimensional stochastic model without neck variation, our two-dimensional model produces results that are in better agreement with the experimental data, and the one-dimensional model is available only for low excitation energies. Indeed, to determine the temperature of the nucleus at the saddle point, we investigate the neutron emission during nucleus oscillation around the saddle point for different friction mechanisms. It is shown that the neutrons emitted during the saddle oscillation cause the temperature of a fissioning nuclear system at the saddle point to decrease and influence the fission fragment angular distribution.

  4. Density gradient theory combined with the PC-SAFT equation of state used for modeling the surface tension of associating systems

    NASA Astrophysics Data System (ADS)

    Vinš, Václav; Planková, Barbora; Hrubý, Jan; Celný, David

    2014-03-01

    The density gradient theory (GT) combined with a SAFT-type (Statistical Associating Fluid Theory) equation of state has been used for modeling the surface tension of associating fluids represented by a series of six alkanols ranging from methanol to 1-pentanol. The effect of nonzero dipole moment of the selected alkanols on the predicted surface tension was investigated in this study. Results of the GT + non-polar Perturbed Chain (PC) SAFT equation of state were compared to predictions of GT combined with the PC-polar-SAFT, i.e. PCP-SAFT, equation. Both GT + PC-SAFT and GT + PCP-SAFT give reasonable prediction of the surface tension for pure alkanols. Results of both models are comparable as no significant difference in the modeled saturation properties and in the predicted surface tension using GT was found. Consideration of dipolar molecules of selected alkanols using PCP-SAFT had only minor effect on the predicted properties compared to the non-polar PC-SAFT model.

  5. Numerical study of the iterative solution of the one-electron Dirac equation based on 'direct perturbation theory'

    NASA Astrophysics Data System (ADS)

    Franke, Robert

    1997-01-01

    The one-electron Dirac equation is solved in an iterative manner starting with the solution of the Schrdinger equation. The method is applied in a basis of atom-centred Gaussian-type functions to the ground state of selected hydrogen-like ions up to Eka Pt 109+ and the heavy quasi-molecules Th 2179+, NiPb 109+ and Th 3269+ (in D ?h and D 3h symmetry). An overall 8-figure accuracy in the absolute relativistic energies is achieved. The iterative procedure converges better than linearly for light systems and linearly for systems containing nuclear charges greater than Z 2 40.

  6. A screw-thread-type ultrasonic actuator based on a Langevin piezoelectric vibrator.

    PubMed

    Chu, Xiangcheng; Wang, Jiawei; Yuan, Songmei; Li, Longtu; Cui, Hongchao

    2014-06-01

    A novel screw-thread-type ultrasonic actuator based on a Langevin piezoelectric vibrator, with an assembly comprised a threaded shaft, is presented. The bolt-clamped Langevin vibrator consists of 4 chips of PZT ceramics and generates more energy with a certain input power. The threads of the stator multiply the linear force and position resolution, and the threaded rod is rotated directly to achieve linear movement without additional mechanical conversion. The actuator was designed and optimized using the Finite Element Method (FEM), and a prototype was fabricated. At 300 Vp-p, the maximum thrust force, velocity, and efficiency were approximately 4.2 N, 9.5 mm s(-1), and 5.6%, respectively. PMID:24985842

  7. Dynamical consequences of a constraint on the Langevin thermostat in molecular cluster simulation

    SciTech Connect

    Stinson, Jake L.; Kathmann, Shawn M.; Ford, Ian J.

    2014-11-17

    We investigate some unusual behaviour observed while performing molecular dynamics simulations with the DL_POLY_4.03 code. Under the standard Langevin thermostat, atoms appear to be thermalised to different temperatures, depending on their mass and on the total number of particles in the system. We find that an imposed constraint whereby no thermal noise acts on the centre of mass of the system is the cause of the unexpected behaviour. This is demonstrated by solving the stochastic dynamics for the constrained thermostat and comparing the results with simulation data. The effect of the constraint can be considerable for small systems with disparate masses. By removing the constraint the Langevin thermostat may be restored to its intended behaviour and this has been implemented as an option in DL_POLY_4.05. SMK was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

  8. Mixed Quantum/Classical Theory for Molecule-Molecule Inelastic Scattering: Derivations of Equations and Application to N2 + H2 System.

    PubMed

    Semenov, Alexander; Babikov, Dmitri

    2015-12-17

    The mixed quantum classical theory, MQCT, for inelastic scattering of two molecules is developed, in which the internal (rotational, vibrational) motion of both collision partners is treated with quantum mechanics, and the molecule-molecule scattering (translational motion) is described by classical trajectories. The resultant MQCT formalism includes a system of coupled differential equations for quantum probability amplitudes, and the classical equations of motion in the mean-field potential. Numerical tests of this theory are carried out for several most important rotational state-to-state transitions in the N2 + H2 system, in a broad range of collision energies. Besides scattering resonances (at low collision energies) excellent agreement with full-quantum results is obtained, including the excitation thresholds, the maxima of cross sections, and even some smaller features, such as slight oscillations of energy dependencies. Most importantly, at higher energies the results of MQCT are nearly identical to the full quantum results, which makes this approach a good alternative to the full-quantum calculations that become computationally expensive at higher collision energies and for heavier collision partners. Extensions of this theory to include vibrational transitions or general asymmetric-top rotor (polyatomic) molecules are relatively straightforward. PMID:26323089

  9. Phase-Space Reconstruction: a Path Towards the Next Generation of Nonlinear Differential Equation Based Models and Its Implications Towards Non-Uniform Sampling Theory

    SciTech Connect

    Charles R. Tolle; Mark Pengitore

    2009-08-01

    This paper explores the overlaps between the Control community’s work on System Identification (SysID) and the Physics, Mathematics, Chaos, and Complexity communities’ work on phase-space reconstruction via time-delay embedding. There are numerous overlaps between the goals of each community. Nevertheless, the Controls community can gain new insight as well as some new very powerful tools for SysID from the latest developments within the Physics, Mathematics, Chaos, and Complexity communities. These insights are gained via the work on phase-space reconstruction of non-linear dynamics. New methods for discovering non-linear differential based equations that evolved from embedding operations can shed new light on hybrid-systems theory, Nyquest-Shannon’s Theories, and network based control theory. This paper strives to guide the Controls community towards a closer inspection of the tools and additional insights being developed within the Physics, Mathematics, Chaos, and Complexity communities for discovery of system dynamics, the first step in control system development. The paper introduces the concepts of phase-space reconstruction via time-delay embedding (made famous byWhitney, Takens, and Sauer’s Thoreoms), intergrate-and-fire embedding, and non-linear differential equation discovery based on Perona’s method.

  10. Boussinesq Equations and Other Systems for Small-Amplitude Long Waves in Nonlinear Dispersive Media. I: Derivation and Linear Theory

    NASA Astrophysics Data System (ADS)

    Bona, G.; Chen, J. A.; Saut, Jing Ping

    2002-08-01

    Considered herein are a number of variants of the classical Boussinesq system and their higher-order generalizations. Such equations were first derived by Boussinesq to describe the two-way propagation of small-amplitude, long wavelength, gravity waves on the surface of water in a canal. These systems arise also when modeling the propagation of long-crested waves on large lakes or the ocean and in other contexts. Depending on the modeling of dispersion, the resulting system may or may not have a linearization about the rest state which is well posed. Even when well posed, the linearized system may exhibit a lack of conservation of energy that is at odds with its status as an approximation to the Euler equations. In the present script, we derive a four-parameter family of Boussinesq systems from the two-dimensional Euler equations for free-surface flow and formulate criteria to help decide which of these equations one might choose in a given modeling situation. The analysis of the systems according to these criteria is initiated.

  11. An Investigation of the Feasibility of Using Item Response Theory in the Pre-Equating of Aptitude Tests.

    ERIC Educational Resources Information Center

    Eignor, Daniel R.; Cook, Linda L.

    The purpose of this study was to determine the extent to which item parameters estimated on pretest data from the verbal section of the Scholastic Aptitude Test (SAT) can be used for equating purposes in a situation where intact final form SAT testing data have normally been used. Items appearing in two final SAT-verbal forms were calibrated…

  12. High nonlinearities in Langevin transducer: a comprehensive model.

    PubMed

    Guyomar, D; Ducharne, B; Sebald, G

    2011-12-01

    The design and simulation of power transducers are difficult since piezoelectric, dielectric and elastic properties of ferroelectric materials differ from linear behavior when driven at large levels. This paper is devoted to modeling of a resonant power transducer at a high level of dynamic mechanical stress. The power transducer is subjected to a sine electrical field E of varying frequency which was considered as the excitation of the transducer. The mechanical equation of the piezoelectric element is written using electrostriction. The dielectric part is written as a nonlinear function of an equivalent electric field including stress influence (scaling relationship between electric field and mechanical stress). Using various simulations, we show then that typical resonance nonlinearities are obtained, such as jump phenomenon of transducer speed amplitude and phase, resonance peak that become asymmetric, and diminution of mechanical quality factor. As a consequence, we state that those typical nonlinearities are only due to dielectric nonlinearities, in good correlation with typical ferroelectric behavior. Moreover, this demonstrates the usefulness of scaling relationships in ferroelectrics, which explain static depoling under stress and butterfly strain hysteresis loop. The same scaling law gives here several nonlinearities for resonant transducers as well. PMID:21724220

  13. Maier-Saupe model of liquid crystals: isotropic-nematic phase transitions and second-order statistics studied by Shiino's perturbation theory and strongly nonlinear Smoluchowski equations.

    PubMed

    Frank, T D

    2005-10-01

    We study the first- and second-order statistical properties of a dynamical Maier-Saupe model for liquid crystals that is given in terms of a nonlinear Smoluchowski equation. Using Shiino's perturbation theory, we analyze the first-order statistics and give a rigorous proof of the emergence of a phase transition from a uniform distribution to a nonuniform distribution, reflecting phase transitions from isotropic to nematic phases, as observed in nematic liquid crystals. Using the concept of strongly nonlinear Fokker-Planck equations, the second-order statistics of the dynamical Maier-Saupe model is studied and an analytical expression for the short-time autocorrelation function of the orientation of the crystal molecules is derived. PMID:16383398

  14. The way from microscopic many-particle theory to macroscopic hydrodynamics

    NASA Astrophysics Data System (ADS)

    Haussmann, Rudolf

    2016-03-01

    Starting from the microscopic description of a normal fluid in terms of any kind of local interacting many-particle theory we present a well defined step by step procedure to derive the hydrodynamic equations for the macroscopic phenomena. We specify the densities of the conserved quantities as the relevant hydrodynamic variables and apply the methods of non-equilibrium statistical mechanics with projection operator techniques. As a result we obtain time-evolution equations for the hydrodynamic variables with three kinds of terms on the right-hand sides: reversible, dissipative and fluctuating terms. In their original form these equations are completely exact and contain nonlocal terms in space and time which describe nonlocal memory effects. Applying a few approximations the nonlocal properties and the memory effects are removed. As a result we find the well known hydrodynamic equations of a normal fluid with Gaussian fluctuating forces. In the following we investigate if and how the time-inversion invariance is broken and how the second law of thermodynamics comes about. Furthermore, we show that the hydrodynamic equations with fluctuating forces are equivalent to stochastic Langevin equations and the related Fokker-Planck equation. Finally, we investigate the fluctuation theorem and find a modification by an additional term.

  15. The way from microscopic many-particle theory to macroscopic hydrodynamics.

    PubMed

    Haussmann, Rudolf

    2016-03-23

    Starting from the microscopic description of a normal fluid in terms of any kind of local interacting many-particle theory we present a well defined step by step procedure to derive the hydrodynamic equations for the macroscopic phenomena. We specify the densities of the conserved quantities as the relevant hydrodynamic variables and apply the methods of non-equilibrium statistical mechanics with projection operator techniques. As a result we obtain time-evolution equations for the hydrodynamic variables with three kinds of terms on the right-hand sides: reversible, dissipative and fluctuating terms. In their original form these equations are completely exact and contain nonlocal terms in space and time which describe nonlocal memory effects. Applying a few approximations the nonlocal properties and the memory effects are removed. As a result we find the well known hydrodynamic equations of a normal fluid with Gaussian fluctuating forces. In the following we investigate if and how the time-inversion invariance is broken and how the second law of thermodynamics comes about. Furthermore, we show that the hydrodynamic equations with fluctuating forces are equivalent to stochastic Langevin equations and the related Fokker-Planck equation. Finally, we investigate the fluctuation theorem and find a modification by an additional term. PMID:26902659

  16. Republication of: Geometrodynamics in the null case. Exact solutions of the field equations of the general theory of relativity III

    NASA Astrophysics Data System (ADS)

    Jordan, Pascual; Kundt, Wolfgang

    2014-03-01

    This is an English translation of a paper by Pascual Jordan and Wolfgang Kundt, first published in 1961 in the proceedings of the Academy of Sciences and Literature in Mainz (Germany). The original paper was part 3 of a five-part series of articles containing the first summary of knowledge about exact solutions of Einstein's equations found until then. (Parts 1, 2 and 4 of the series have already been reprinted, part 5 will be printed as a Golden Oldie in near future.) This third paper shows how solutions of the Einstein-Maxwell equations with null Maxwell field can be incorporated into the scheme of geometrodynamics. It has been selected by the Editors of General Relativity and Gravitation for republication in the Golden Oldies series of the journal. The republication is accompanied by an editorial note written by Charles Misner.

  17. Estimating the Gibbs energy of hydration from molecular dynamics trajectories obtained by integral equations of the theory of liquids in the RISM approximation

    NASA Astrophysics Data System (ADS)

    Tikhonov, D. A.; Sobolev, E. V.

    2011-04-01

    A method of integral equations of the theory of liquids in the reference interaction site model (RISM) approximation is used to estimate the Gibbs energy averaged over equilibrium trajectories computed by molecular mechanics. Peptide oxytocin is selected as the object of interest. The Gibbs energy is calculated using all chemical potential formulas introduced in the RISM approach for the excess chemical potential of solvation and is compared with estimates by the generalized Born model. Some formulas are shown to give the wrong sign of Gibbs energy changes when peptide passes from the gas phase into water environment; the other formulas give overestimated Gibbs energy changes with the right sign. Note that allowance for the repulsive correction in the approximate analytical expressions for the Gibbs energy derived by thermodynamic perturbation theory is not a remedy.

  18. Why many theories of shock waves are necessary: Kinetic functions, equivalent equations, and fourth-order models

    NASA Astrophysics Data System (ADS)

    LeFloch, Philippe G.; Mohammadian, Majid

    2008-04-01

    We consider several systems of nonlinear hyperbolic conservation laws describing the dynamics of nonlinear waves in presence of phase transition phenomena. These models admit under-compressive shock waves which are not uniquely determined by a standard entropy criterion but must be characterized by a kinetic relation. Building on earlier work by LeFloch and collaborators, we investigate the numerical approximation of these models by high-order finite difference schemes, and uncover several new features of the kinetic function associated with physically motivated second and third-order regularization terms, especially viscosity and capillarity terms. On one hand, the role of the equivalent equation associated with a finite difference scheme is discussed. We conjecture here and demonstrate numerically that the (numerical) kinetic function associated with a scheme approaches the (analytic) kinetic function associated with the given model - especially since its equivalent equation approaches the regularized model at a higher order. On the other hand, we demonstrate numerically that a kinetic function can be associated with the thin liquid film model and the generalized Camassa-Holm model. Finally, we investigate to what extent a kinetic function can be associated with the equations of van der Waals fluids, whose flux-function admits two inflection points.

  19. Direct Comparisons among Fast Off-Lattice Monte Carlo Simulations, Integral Equation Theories, and Gaussian Fluctuation Theory for Disordered Symmetric Diblock Copolymers

    NASA Astrophysics Data System (ADS)

    Yang, Delian; Zong, Jing; Wang, Qiang

    2012-02-01

    Based on the same model system of symmetric diblock copolymers as discrete Gaussian chains with soft, finite-range repulsions as commonly used in dissipative-particle dynamics simulations, we directly compare, without any parameter-fitting, the thermodynamic and structural properties of the disordered phase obtained from fast off-lattice Monte Carlo (FOMC) simulations^1, reference interaction site model (RISM) and polymer reference interaction site model (PRISM) theories, and Gaussian fluctuation theory. The disordered phase ranges from homopolymer melts (i.e., where the Flory-Huggins parameter χ=0) all the way to the order-disorder transition point determined in FOMC simulations, and the compared quantities include the internal energy, entropy, Helmholtz free energy, excess pressure, constant-volume heat capacity, chain/block dimensions, and various structure factors and correlation functions in the system. Our comparisons unambiguously and quantitatively reveal the consequences of various theoretical approximations and the validity of these theories in describing the fluctuations/correlations in disordered diblock copolymers. [1] Q. Wang and Y. Yin, J. Chem. Phys., 130, 104903 (2009).

  20. Using Structural Equation Modeling to Validate the Theory of Planned Behavior as a Model for Predicting Student Cheating

    ERIC Educational Resources Information Center

    Mayhew, Matthew J.; Hubbard, Steven M.; Finelli, Cynthia J.; Harding, Trevor S.; Carpenter, Donald D.

    2009-01-01

    The purpose of this paper is to validate the use of a modified Theory of Planned Behavior (TPB) for predicting undergraduate student cheating. Specifically, we administered a survey assessing how the TPB relates to cheating along with a measure of moral reasoning (DIT- 2) to 527 undergraduate students across three institutions; and analyzed the…

  1. Dynamic density functional theory with hydrodynamic interactions and fluctuations

    NASA Astrophysics Data System (ADS)

    Donev, Aleksandar; Vanden-Eijnden, Eric

    2014-06-01

    We derive a closed equation for the empirical concentration of colloidal particles in the presence of both hydrodynamic and direct interactions. The ensemble average of our functional Langevin equation reproduces known deterministic Dynamic Density Functional Theory (DDFT) [M. Rex and H. Löwen, "Dynamical density functional theory with hydrodynamic interactions and colloids in unstable traps," Phys. Rev. Lett. 101(14), 148302 (2008)], and, at the same time, it also describes the microscopic fluctuations around the mean behavior. We suggest separating the ideal (non-interacting) contribution from additional corrections due to pairwise interactions. We find that, for an incompressible fluid and in the absence of direct interactions, the mean concentration follows Fick's law just as for uncorrelated walkers. At the same time, the nature of the stochastic terms in fluctuating DDFT is shown to be distinctly different for hydrodynamically-correlated and uncorrelated walkers. This leads to striking differences in the behavior of the fluctuations around Fick's law, even in the absence of pairwise interactions. We connect our own prior work [A. Donev, T. G. Fai, and E. Vanden-Eijnden, "A reversible mesoscopic model of diffusion in liquids: from giant fluctuations to Fick's law," J. Stat. Mech.: Theory Exp. (2014) P04004] on fluctuating hydrodynamics of diffusion in liquids to the DDFT literature, and demonstrate that the fluid cannot easily be eliminated from consideration if one wants to describe the collective diffusion in colloidal suspensions.

  2. Dynamic density functional theory with hydrodynamic interactions and fluctuations

    SciTech Connect

    Donev, Aleksandar Vanden-Eijnden, Eric

    2014-06-21

    We derive a closed equation for the empirical concentration of colloidal particles in the presence of both hydrodynamic and direct interactions. The ensemble average of our functional Langevin equation reproduces known deterministic Dynamic Density Functional Theory (DDFT) [M. Rex and H. Löwen, “Dynamical density functional theory with hydrodynamic interactions and colloids in unstable traps,” Phys. Rev. Lett. 101(14), 148302 (2008)], and, at the same time, it also describes the microscopic fluctuations around the mean behavior. We suggest separating the ideal (non-interacting) contribution from additional corrections due to pairwise interactions. We find that, for an incompressible fluid and in the absence of direct interactions, the mean concentration follows Fick's law just as for uncorrelated walkers. At the same time, the nature of the stochastic terms in fluctuating DDFT is shown to be distinctly different for hydrodynamically-correlated and uncorrelated walkers. This leads to striking differences in the behavior of the fluctuations around Fick's law, even in the absence of pairwise interactions. We connect our own prior work [A. Donev, T. G. Fai, and E. Vanden-Eijnden, “A reversible mesoscopic model of diffusion in liquids: from giant fluctuations to Fick's law,” J. Stat. Mech.: Theory Exp. (2014) P04004] on fluctuating hydrodynamics of diffusion in liquids to the DDFT literature, and demonstrate that the fluid cannot easily be eliminated from consideration if one wants to describe the collective diffusion in colloidal suspensions.

  3. A unified formulation for the three-dimensional shallow water equations using orthogonal co-ordinates: theory and application

    NASA Astrophysics Data System (ADS)

    Kernkamp, Herman W. J.; Petit, Henri A. H.; Gerritsen, Herman; de Goede, Erik D.

    2005-12-01

    In this paper, the formulations of the primitive equations for shallow water flow in various horizontal co-ordinate systems and the associated finite difference grid options used in shallow water flow modelling are reviewed. It is observed that horizontal co-ordinate transformations do not affect the chosen co-ordinate system and representation in the vertical, and are the same for the three- and two-dimensional cases. A systematic derivation of the equations in tensor notation is presented, resulting in a unified formulation for the shallow water equations that covers all orthogonal horizontal grid types of practical interest. This includes spherical curvilinear orthogonal co-ordinate systems on the globe. Computational efficiency can be achieved in a single computer code. Furthermore, a single numerical algorithmic code implementation satisfies. All co-ordinate system specific metrics are determined as part of a computer-aided model grid design, which supports all four orthogonal grid types. Existing intuitive grid design and visual interpretation is conserved by appropriate conformal mappings, which conserve spherical orthogonality in planar representation. A spherical curvilinear co-ordinate solution of wind driven steady channel flow applying a strongly distorted grid is shown to give good agreement with a regular spherical co-ordinate model approach and the solution based on a β-plane approximation. Especially designed spherical curvilinear boundary fitted model grids are shown for typhoon surge propagation in the South China Sea and for ocean-driven flows through Malacca Straits. By using spherical curvilinear grids the number of grid points in these single model grid applications is reduced by a factor of 50-100 in comparison with regular spherical grids that have the same horizontal resolution in the area of interest. The spherical curvilinear approach combines the advantages of the various grid approaches, while the overall computational effort remains acceptable for very large model domains.

  4. Polaron master equation theory of pulse-driven phonon-assisted population inversion and single-photon emission from quantum-dot excitons

    NASA Astrophysics Data System (ADS)

    Manson, Ross; Roy-Choudhury, Kaushik; Hughes, Stephen

    2016-04-01

    We introduce an intuitive and semianalytical polaron master equation approach to model pulse-driven population inversion and emitted single photons from a quantum dot exciton. The master equation theory allows one to identify important phonon-induced scattering rates analytically and fully includes the role of the time-dependent pump field. As an application of the theory, we first study a quantum dot driven by a time-varying laser pulse on and off resonance, showing the population inversion caused by acoustic phonon emission in direct agreement with recent experiments of Quilter et al. [Phys. Rev. Lett. 114, 137401 (2015), 10.1103/PhysRevLett.114.137401]. We then model quantum dots in weakly coupled cavities and show the difference in population response between exciton-driven and cavity-driven systems. Finally, we assess the nonresonant phonon-assisted loading scheme with a quantum dot resonantly coupled to a cavity as a deterministic single-photon source. We also compare and contrast the important single photon figures of merit with direct Rabi oscillation of the population using a resonant π pulse, and show that the resonant scheme is much more efficient.

  5. A two-level atom and the problem of the radiation reaction in the semiclassical theory: optical Bloch equations revisited

    NASA Astrophysics Data System (ADS)

    Surdutovich, G. I.; Ghiner, A. V.

    2000-08-01

    A famous model of a two-level atom interacting with the classical electromagnetic field is used to illustrate the fundamental problem of the relationship between the dynamical and relaxation processes under the interaction of radiation with a quantum-mechanical system and, as a result, to derive nonlinear Bloch-like equations. The presented considerations are based on the analysis of the balance of the fluxes of energy between atomic and field subsystems. It is shown that the generally accepted model of the exponential relaxation deduced for an isolated excited atom and inserted customarily into optical Bloch equations (OBE) describing atom in an external field always leads to a very strange result: spontaneous emission of an atom should be accompanied by the radiation of the coherent field into the external field's mode. Making use of only the energetic considerations, we found the relaxation mechanism (in the form of additional terms in the OBE) which, on the one hand, guarantees the fulfillment of the energetic balance and, on the other hand, allows to introduce arbitrary additional collision-like relaxation mechanism without violation of this balance. Note that these additional terms introduced into OBE from the energetic considerations in a remarkable manner exactly correspond to the renormalization of the external field with the allowance of the classical radiation damping (RD) effect. The revisited OBE may be used as the starting point for considering the dynamics of an atom by making allowance for the quantum properties of an external field.

  6. Gradient Theory simulations of pure fluid interfaces using a generalized expression for influence parameters and a Helmholtz energy equation of state for fundamentally consistent two-phase calculations

    DOE PAGESBeta

    Dahms, Rainer N.

    2014-12-31

    The fidelity of Gradient Theory simulations depends on the accuracy of saturation properties and influence parameters, and require equations of state (EoS) which exhibit a fundamentally consistent behavior in the two-phase regime. Widely applied multi-parameter EoS, however, are generally invalid inside this region. Hence, they may not be fully suitable for application in concert with Gradient Theory despite their ability to accurately predict saturation properties. The commonly assumed temperature-dependence of pure component influence parameters usually restricts their validity to subcritical temperature regimes. This may distort predictions for general multi-component interfaces where temperatures often exceed the critical temperature of vapor phasemore » components. Then, the calculation of influence parameters is not well defined. In this paper, one of the first studies is presented in which Gradient Theory is combined with a next-generation Helmholtz energy EoS which facilitates fundamentally consistent calculations over the entire two-phase regime. Illustrated on pentafluoroethane as an example, reference simulations using this method are performed. They demonstrate the significance of such high-accuracy and fundamentally consistent calculations for the computation of interfacial properties. These reference simulations are compared to corresponding results from cubic PR EoS, widely-applied in combination with Gradient Theory, and mBWR EoS. The analysis reveals that neither of those two methods succeeds to consistently capture the qualitative distribution of obtained key thermodynamic properties in Gradient Theory. Furthermore, a generalized expression of the pure component influence parameter is presented. This development is informed by its fundamental definition based on the direct correlation function of the homogeneous fluid and by presented high-fidelity simulations of interfacial density profiles. As a result, the new model preserves the accuracy of previous temperature-dependent expressions, remains well-defined at supercritical temperatures, and is fully suitable for calculations of general multi-component two-phase interfaces.« less

  7. Gradient Theory simulations of pure fluid interfaces using a generalized expression for influence parameters and a Helmholtz energy equation of state for fundamentally consistent two-phase calculations

    SciTech Connect

    Dahms, Rainer N.

    2014-12-31

    The fidelity of Gradient Theory simulations depends on the accuracy of saturation properties and influence parameters, and require equations of state (EoS) which exhibit a fundamentally consistent behavior in the two-phase regime. Widely applied multi-parameter EoS, however, are generally invalid inside this region. Hence, they may not be fully suitable for application in concert with Gradient Theory despite their ability to accurately predict saturation properties. The commonly assumed temperature-dependence of pure component influence parameters usually restricts their validity to subcritical temperature regimes. This may distort predictions for general multi-component interfaces where temperatures often exceed the critical temperature of vapor phase components. Then, the calculation of influence parameters is not well defined. In this paper, one of the first studies is presented in which Gradient Theory is combined with a next-generation Helmholtz energy EoS which facilitates fundamentally consistent calculations over the entire two-phase regime. Illustrated on pentafluoroethane as an example, reference simulations using this method are performed. They demonstrate the significance of such high-accuracy and fundamentally consistent calculations for the computation of interfacial properties. These reference simulations are compared to corresponding results from cubic PR EoS, widely-applied in combination with Gradient Theory, and mBWR EoS. The analysis reveals that neither of those two methods succeeds to consistently capture the qualitative distribution of obtained key thermodynamic properties in Gradient Theory. Furthermore, a generalized expression of the pure component influence parameter is presented. This development is informed by its fundamental definition based on the direct correlation function of the homogeneous fluid and by presented high-fidelity simulations of interfacial density profiles. As a result, the new model preserves the accuracy of previous temperature-dependent expressions, remains well-defined at supercritical temperatures, and is fully suitable for calculations of general multi-component two-phase interfaces.

  8. The stochastic radiative transfer equation: Quantum damping, Kirchoffs law and NLTE

    NASA Astrophysics Data System (ADS)

    Graziani, Frank

    2006-05-01

    A method based on the theory of quantum damping is presented, for deriving a self consistent but approximate form of the quantum transport for photons interacting with a fully ionized electron plasma. Specifically, we propose in this paper a technique of approximately including the effects of background plasma on a photon distribution function without directly solving any kinetic equations for the plasma itself. The result is a quantum Langevin equation for the photon number operator; the quantum radiative transfer equation. A dissipation term appears which is the imaginary part of the dielectric function for an electron gas with photon mediated electron electron interactions due to absorption and re-emission. It depends only on the initial state of the plasma. A quantum noise operator also appears as a result of spontaneous emission of photons from the electron plasma. The thermal expectation value of this noise operator yields the emissivity which is exactly of the form of the Kirchoff Planck relation. This non-zero thermal expectation value is a direct consequence of a fluctuation dissipation relation (FDR).

  9. Extraction of effective ion pair interactions in warm dense beryllium and helium plasmas within integral equation theory

    NASA Astrophysics Data System (ADS)

    Ye, Jingxin; Zhao, Bin; Zheng, Jian

    2011-03-01

    Under hypernetted chain (HNC) approximation, effective ion pair interaction potentials for the warm dense matter are extracted by using available radial distribution functions (RDFs). The effective ion pair potentials extracted from first-principles simulation results are found containing the short-ranged attraction (SRA) component for both warm dense helium and beryllium plasmas. The SRA potentials can be well represented by Gaussian functions in both cases and then the extracted effective ion potentials are well fitted. As an application, the well fitted potentials are used to describe ion-ion interactions in classical molecular dynamics simulations. The yield RDFs are in excellent agreement with those computed by HNC equations and first-principles simulations, respectively.

  10. Extraction of effective ion pair interactions in warm dense beryllium and helium plasmas within integral equation theory

    SciTech Connect

    Ye Jingxin; Zhao Bin; Zheng Jian

    2011-03-15

    Under hypernetted chain (HNC) approximation, effective ion pair interaction potentials for the warm dense matter are extracted by using available radial distribution functions (RDFs). The effective ion pair potentials extracted from first-principles simulation results are found containing the short-ranged attraction (SRA) component for both warm dense helium and beryllium plasmas. The SRA potentials can be well represented by Gaussian functions in both cases and then the extracted effective ion potentials are well fitted. As an application, the well fitted potentials are used to describe ion-ion interactions in classical molecular dynamics simulations. The yield RDFs are in excellent agreement with those computed by HNC equations and first-principles simulations, respectively.

  11. Republication of: Contributions to the theory of gravitational radiation fields. Exact solutions of the field equations of the general theory of relativity V

    NASA Astrophysics Data System (ADS)

    Kundt, Wolfgang; Trümper, Manfred

    2016-04-01

    This is an English translation of a paper by Wolfgang Kundt and Manfred Trümper, first published in 1962 in the proceedings of the Academy of Sciences and Literature in Mainz (Germany). The original paper was the last of a five-part series of articles containing the first summary of knowledge about exact solutions of Einstein's equations found until then. (All the other parts of the series have already been re-published as Golden Oldies.) This fifth contribution summarizes key points of the earlier papers and applies them, in particular results from papers II and IV in the series, in the context of the propagation of gravitational radiation when matter is present. The paper has been selected by the Editors of General Relativity and Gravitation for re-publication in the Golden Oldies series of the journal. This republication is accompanied by an editorial note written by Malcolm A.H. MacCallum and by a brief autobiography of Manfred Trümper.

  12. Equilibrium theory of the hard sphere fluid and glasses in the metastable regime up to jamming. II. Structure and application to hopping dynamics.

    PubMed

    Jadrich, Ryan; Schweizer, Kenneth S

    2013-08-01

    Building on the equation-of-state theory of Paper I, we construct a new thermodynamically consistent integral equation theory for the equilibrium pair structure of 3-dimensional monodisperse hard spheres applicable up to the jamming transition. The approach is built on a two Yukawa generalized mean spherical approximation closure for the direct correlation function (DCF) beyond contact that reproduces the exact contact value of the pair correlation function and isothermal compressibility. The detailed construction of the DCF is guided by the desire to capture its distinctive features as jamming is approached. Comparison of the theory with jamming limit simulations reveals good agreement for many, but not all, of the key features of the pair correlation function. The theory is more accurate in Fourier space where predictions for the structure factor and DCF are accurate over a wide range of wavevectors from significantly below the first cage peak to very high wavevectors. New features of the equilibrium pair structure are predicted for packing fractions below jamming but well above crystallization. For example, the oscillatory DCF decays very slowly at large wavevectors for high packing fractions as a consequence of the unusual structure of the radial distribution function at small separations. The structural theory is used as input to the nonlinear Langevin equation theory of activated dynamics, and calculations of the alpha relaxation time based on single particle hopping are compared to recent colloid experiments and simulations at very high volume fractions. PMID:23927265

  13. Variation in scorpion metabolic rate and rate-temperature relationships: implications for the fundamental equation of the metabolic theory of ecology.

    PubMed

    Terblanche, J S; Janion, C; Chown, S L

    2007-07-01

    The fundamental equation of the metabolic theory of ecology (MTE) indicates that most of the variation in metabolic rate are a consequence of variation in organismal size and environmental temperature. Although evolution is thought to minimize energy costs of nutrient transport, its effects on metabolic rate via adaptation, acclimatization or acclimation are considered small, and restricted mostly to variation in the scaling constant, b(0). This contrasts strongly with many conclusions of evolutionary physiology and life-history theory, making closer examination of the fundamental equation an important task for evolutionary biologists. Here we do so using scorpions as model organisms. First, we investigate the implications for the fundamental equation of metabolic rate variation and its temperature dependence in the scorpion Uroplectes carinatus following laboratory acclimation. During 22 days of acclimation at 25 degrees C metabolic rates declined significantly (from 127.4 to 78.2 microW; P = 0.0001) whereas mean body mass remained constant (367.9-369.1 mg; P = 0.999). In field-fresh scorpions, metabolic rate-temperature (MRT) relationships varied substantially within and among individuals, and therefore had low repeatability values (tau = 0.02) and no significant among-individual variation (P = 0.181). However, acclimation resulted in a decline in within-individual variation of MRT slopes which subsequently revealed significant differences among individuals (P = 0.0031) and resulted in a fourfold increase in repeatability values (tau = 0.08). These results highlight the fact that MRT relationships can show substantial, directional variation within individuals over time. Using a randomization model we demonstrate that the reduction in metabolic rate with acclimation while body mass remains constant causes a decline both in the value of the mass-scaling exponent and the coefficient of determination. Furthermore, interspecific comparisons of activation energy, E, demonstrated significant variation in scorpions (0.09-1.14 eV), with a mean value of 0.77 eV, significantly higher than the 0.6-0.7 eV predicted by the fundamental equation. Our results add to a growing body of work questioning both the theoretical basis and empirical support for the MTE, and suggest that alternative models of metabolic rate variation incorporating explicit consideration of life history evolution deserve further scrutiny. PMID:17584252

  14. Computation of the memory functions in the generalized Langevin models for collective dynamics of macromolecules.

    PubMed

    Chen, Minxin; Li, Xiantao; Liu, Chun

    2014-08-14

    We present a numerical method to approximate the memory functions in the generalized Langevin models for the collective dynamics of macromolecules. We first derive the exact expressions of the memory functions, obtained from projection to subspaces that correspond to the selection of coarse-grain variables. In particular, the memory functions are expressed in the forms of matrix functions, which will then be approximated by Krylov-subspace methods. It will also be demonstrated that the random noise can be approximated under the same framework, and the second fluctuation-dissipation theorem is automatically satisfied. The accuracy of the method is examined through several numerical examples. PMID:25134556

  15. A Unified Proof of the Harada-Sasa Equality for Underdamped and Overdamped Langevin Systems

    NASA Astrophysics Data System (ADS)

    Yamada, Kazuo; Yoshimori, Akira

    2014-05-01

    A new expression of the Harada-Sasa equality is derived by multiple-scale analysis. The new expression unifies the equality for the underdamped and overdamped Langevin models in special cases. In addition, the expression shows that the equality is available in a new time region, which differs from that in the underdamped or overdamped model. The expression is obtained by the expansion of the fluctuation response relation (FRR) violation in the underdamped model in powers of ? = m/?, where ? is the friction coefficient and m is the mass of a Brownian particle. The violation of the FRR is in agreement with the energy dissipation rate up to the second order of ?.

  16. Off-equilibrium Langevin dynamics of the discrete nonlinear Schrödinger chain

    NASA Astrophysics Data System (ADS)

    Iubini, S.; Lepri, S.; Livi, R.; Politi, A.

    2013-08-01

    We introduce suitable Langevin thermostats which are able to control both the temperature and the chemical potential of a one-dimensional lattice of nonlinear Schrödinger oscillators. The resulting nonequilibrium stationary states are then investigated in the limit of low temperatures and large particle densities, where the dynamics can be mapped onto that of a coupled-rotor chain with an external torque. As a result, an effective kinetic definition of temperature can be introduced and compared with the general microcanonical (global) definition.

  17. Assessing Equating Results on Different Equating Criteria

    ERIC Educational Resources Information Center

    Tong, Ye; Kolen, Michael

    2005-01-01

    The performance of three equating methods--the presmoothed equipercentile method, the item response theory (IRT) true score method, and the IRT observed score method--were examined based on three equating criteria: the same distributions property, the first-order equity property, and the second-order equity property. The magnitude of the…

  18. Kinematic matrix theory and universalities in self-propellers and active swimmers.

    PubMed

    Nourhani, Amir; Lammert, Paul E; Borhan, Ali; Crespi, Vincent H

    2014-06-01

    We describe an efficient and parsimonious matrix-based theory for studying the ensemble behavior of self-propellers and active swimmers, such as nanomotors or motile bacteria, that are typically studied by differential-equation-based Langevin or Fokker-Planck formalisms. The kinematic effects for elementary processes of motion are incorporated into a matrix, called the "kinematrix," from which we immediately obtain correlators and the mean and variance of angular and position variables (and thus effective diffusivity) by simple matrix algebra. The kinematrix formalism enables us recast the behaviors of a diverse range of self-propellers into a unified form, revealing universalities in their ensemble behavior in terms of new emergent time scales. Active fluctuations and hydrodynamic interactions can be expressed as an additive composition of separate self-propellers. PMID:25019773

  19. Kinematic matrix theory and universalities in self-propellers and active swimmers

    NASA Astrophysics Data System (ADS)

    Nourhani, Amir; Lammert, Paul E.; Borhan, Ali; Crespi, Vincent H.

    2014-06-01

    We describe an efficient and parsimonious matrix-based theory for studying the ensemble behavior of self-propellers and active swimmers, such as nanomotors or motile bacteria, that are typically studied by differential-equation-based Langevin or Fokker-Planck formalisms. The kinematic effects for elementary processes of motion are incorporated into a matrix, called the "kinematrix," from which we immediately obtain correlators and the mean and variance of angular and position variables (and thus effective diffusivity) by simple matrix algebra. The kinematrix formalism enables us recast the behaviors of a diverse range of self-propellers into a unified form, revealing universalities in their ensemble behavior in terms of new emergent time scales. Active fluctuations and hydrodynamic interactions can be expressed as an additive composition of separate self-propellers.

  20. Field theory of self-organized fractal etching.

    PubMed

    Gabrielli, A; Muñoz, M A; Sapoval, B

    2001-07-01

    We propose a phenomenological field theoretical approach to the chemical etching of a disordered solid. The theory is based on a recently proposed dynamical etching model. Through the introduction of a set of Langevin equations for the model evolution, we are able to map the problem into a field theory related to isotropic percolation. To the best of the author's knowledge, this constitutes the first application of field theory to a problem of chemical dynamics. By using this mapping, many of the etching process critical properties are seen to be describable in terms of the percolation renormalization group fixed point. The emerging field theory has the peculiarity of being self-organized in the sense that without any parameter fine tuning the system develops fractal properties up to a certain scale controlled solely by the volume V of the etching solution. In the limit V-->infinity the upper cutoff goes to infinity and the system becomes scale invariant. We present also a finite size scaling analysis and discuss the relation of this particular etching mechanism to gradient percolation. Finally, the possibility of considering this mechanism as a generic path to self-organized criticality is analyzed, with the characteristics of being closely related to a real physical system and therefore more directly accessible to experiments. PMID:11461332