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Sample records for langevin equation theory

  1. Generalized Langevin theory for inhomogeneous fluids: The equations of motion

    NASA Astrophysics Data System (ADS)

    Grant, Martin; Desai, Rashmi C.

    1982-05-01

    We use the generalized Langevin approach to study the dynamical correlations in an inhomogeneous system. The equations of motion (formally exact) are obtained for the number density, momentum density, energy density, stress tensor, and heat flux. We evaluate all the relevant sum rules appearing in the frequency matrix exactly in terms of microscopic pair potentials and an external field. We show using functional derivatives how these microscopic sum rules relate to more familiar, though now nonlocal, hydrodynamiclike quantities. The set of equations is closed by a Markov approximation in the equations for stress tensor and heat flux. As a result, these equations become analogous to Grad's 13-moment equations for low-density fluids and constitute a generalization to inhomogeneous fluids of the work of Schofield and Akcasu-Daniels. We also indicate how the resulting general set of equations would simplify for systems in which the inhomogeneity is unidirectional, e.g., a liquid-vapor interface.

  2. Bödeker’s effective theory: From Langevin dynamics to Dyson-Schwinger equations

    NASA Astrophysics Data System (ADS)

    Zahlten, Claus; Hernandez, Andres; Schmidt, Michael G.

    2009-10-01

    The dynamics of weakly coupled, non-abelian gauge fields at high temperature is non-perturbative if the characteristic momentum scale is of order |k|˜g2T. Such a situation is typical for the processes of electroweak baryon number violation in the early Universe. Bödeker 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 Bödeker'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.

  3. 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.

  4. 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.

  5. Langevin Equation on Fractal Curves

    NASA Astrophysics Data System (ADS)

    Satin, Seema; Gangal, A. D.

    2016-07-01

    We analyze random motion of a particle on a fractal curve, using Langevin approach. This involves defining a new velocity in terms of mass of the fractal curve, as defined in recent work. The geometry of the fractal curve, plays an important role in this analysis. A Langevin equation with a particular model of noise is proposed and solved using techniques of the Fα-Calculus.

  6. 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.

  7. 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.

  8. The complex chemical Langevin equation.

    PubMed

    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. Relativistic Langevin equation for runaway electrons

    NASA Astrophysics Data System (ADS)

    Mier, J. A.; Martin-Solis, J. R.; Sanchez, R.

    2016-10-01

    The Langevin approach to the kinetics of a collisional plasma is developed for relativistic electrons such as runaway electrons in tokamak plasmas. In this work, we consider Coulomb collisions between very fast, relativistic electrons and a relatively cool, thermal background plasma. The model is developed using the stochastic equivalence of the Fokker-Planck and Langevin equations. The resulting Langevin model equation for relativistic electrons is an stochastic differential equation, amenable to numerical simulations by means of Monte-Carlo type codes. Results of the simulations will be presented and compared with the non-relativistic Langevin equation for RE electrons used in the past. Supported by MINECO (Spain), Projects ENE2012-31753, ENE2015-66444-R.

  10. Generalized Langevin equation with tempered memory kernel

    NASA Astrophysics Data System (ADS)

    Liemert, André; Sandev, Trifce; Kantz, Holger

    2017-01-01

    We study a generalized Langevin equation for a free particle in presence of a truncated power-law and Mittag-Leffler memory kernel. It is shown that in presence of truncation, the particle from subdiffusive behavior in the short time limit, turns to normal diffusion in the long time limit. The case of harmonic oscillator is considered as well, and the relaxation functions and the normalized displacement correlation function are represented in an exact form. By considering external time-dependent periodic force we obtain resonant behavior even in case of a free particle due to the influence of the environment on the particle movement. Additionally, the double-peak phenomenon in the imaginary part of the complex susceptibility is observed. It is obtained that the truncation parameter has a huge influence on the behavior of these quantities, and it is shown how the truncation parameter changes the critical frequencies. The normalized displacement correlation function for a fractional generalized Langevin equation is investigated as well. All the results are exact and given in terms of the three parameter Mittag-Leffler function and the Prabhakar generalized integral operator, which in the kernel contains a three parameter Mittag-Leffler function. Such kind of truncated Langevin equation motion can be of high relevance for the description of lateral diffusion of lipids and proteins in cell membranes.

  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. Functional characterization of linear delay Langevin equations

    NASA Astrophysics Data System (ADS)

    Budini, Adrián A.; Cáceres, Manuel O.

    2004-10-01

    We present an exact functional characterization of linear delay Langevin equations driven by any noise structure defined through its characteristic functional. This method relies on the possibility of finding an explicitly analytical expression for each realization of the delayed stochastic process in terms of those of the driving noise. General properties of the transient dissipative dynamics are analyzed. The corresponding interplay with a color Gaussian noise is presented. As a full application of our functional method we study a model for population growth with non-Gaussian fluctuations: the Gompertz model driven by multiplicative white shot noise.

  13. Generalized Langevin Theory for Inhomogeneous Fluids.

    NASA Astrophysics Data System (ADS)

    Grant, Martin Garth

    This thesis presents a molecular theory of the dynamics of inhomogeneous fluids. Dynamical correlations in a nonuniform system are studied through the generalized Langevin approach. The equations of motion (formally exact) are obtained for the number density, momentum density, energy density, stress tensor and heat flux. We evaluate all the relevant sum rules appearing in the frequency matrix exactly in terms of microscopic pair potentials and an external field. We show using functional derivatives how these microscopic sum rules relate to more familiar, though now nonlocal, hydrodynamic-like quantities. The set of equations is closed by a Markov approximation in the equations for stress tensor and heat flux. As a result, these equations become analogous to Grad's 13-moment equations for low density fluids and constitute a generalization to inhomogeneous fluids of the work of Schofield and Akcasu-Daniels. We apply this formalism to several problems. We study the correlation of currents orthogonal to a diffuse planar, liquid-vapour, interface, introducing new nonlocal elastic moduli and new nonlocal, frequency dependent, viscosities. Novel symmetry breaking contributions are obtained, which are related to the Young-Laplace equation for pressure balance. The normal modes, associated with the symmetry breaking interface in the liquid-vapour system, are analyzed, taking into account the nonlocal nature of the diffuse planar interface. We obtain the classical dispersion relation for capillary waves, observed in light scattering experiments, from an adiabatic (molecular) approach. We consider the 'capillary wave model' (CWM) of the equilibrium liquid-vapour interface. CWM is reformulated to be consistent with capillary waves; corrections to the standard CWM results, due to self-consistent long range coupling, are obtained for finite surface area and nonzero gravitational acceleration. Finally, we obtain the Landau-Lifshitz theory of fluctuating hydrodynamics from the

  14. Langevin Equation for the Morphological Evolution of Strained Epitaxial Films

    NASA Astrophysics Data System (ADS)

    Vvedensky, Dimitri; Haselwandter, Christoph

    2006-03-01

    A stochastic partial differential equation for the morphological evolution of strained epitaxial films is derived from an atomistic master equation. The transition rules in this master equation are based on previous kinetic Monte Carlo (KMC) simulations of a model that incorporates the effects of strain through local environment-dependent energy barriers to adatom detachment from step edges. The morphological consequences of these rules are seen in the transition from layer-by-layer growth to the appearance of three-dimensional islands with increasing strain. The regularization of the exact Langevin description of these rules yields a continuum equation whose lowest-order terms provide a coarse-grained theory of this model. The coefficients in this equation are expressed in terms of the parameters of the original lattice model, so a direct comparison between the morphologies produced by KMC simulations and this Langevin equation are meaningful. Comparisons with previous approaches are made to provide an atomistic interpretation of a similar equation derived by Golovin et al. based on classical elasticity.

  15. Entropic contributions in Langevin equations for anisotropic driven systems

    NASA Astrophysics Data System (ADS)

    de los Santos, Francisco; Garrido, Pedro L.; Muñoz, Miguel A.

    2001-07-01

    We report on analytical results for a series of anisotropic driven systems in the context of a recently proposed Langevin equation approach. In a recent paper (P.L. Garrido et al., Phys. Rev. E 61 (2000) R4683) we have pointed out that entropic contributions, over-looked in previous works, are crucial in order to obtain suitable Langevin descriptions of driven lattice gases. Here, we present a more detailed derivation and justification of the entropic term for the standard driven lattice gas, and also we extend the improved approach to other anisotropic driven systems, namely: (i) the randomly driven lattice gas, (ii) the two-temperature model and, (iii) the bi-layer lattice gas. It is shown that the two-temperature model and the lattice gas driven either by a random field or by an uniform infinite one are members of the same universality class. When the drive is uniform and finite the ‘standard’ theory is recovered. A Langevin equation describing the phenomenology of the bi-layer lattice gas is also presented.

  16. Computing generalized Langevin equations and generalized Fokker-Planck equations.

    PubMed

    Darve, Eric; Solomon, Jose; Kia, Amirali

    2009-07-07

    The Mori-Zwanzig formalism is an effective tool to derive differential equations describing the evolution of a small number of resolved variables. In this paper we present its application to the derivation of generalized Langevin equations and generalized non-Markovian Fokker-Planck equations. We show how long time scales rates and metastable basins can be extracted from these equations. Numerical algorithms are proposed to discretize these equations. An important aspect is the numerical solution of the orthogonal dynamics equation which is a partial differential equation in a high dimensional space. We propose efficient numerical methods to solve this orthogonal dynamics equation. In addition, we present a projection formalism of the Mori-Zwanzig type that is applicable to discrete maps. Numerical applications are presented from the field of Hamiltonian systems.

  17. Improving multilevel Monte Carlo for stochastic differential equations with application to the Langevin equation.

    PubMed

    Müller, Eike H; Scheichl, Rob; Shardlow, Tony

    2015-04-08

    This paper applies several well-known tricks from the numerical treatment of deterministic differential equations to improve the efficiency of the multilevel Monte Carlo (MLMC) method for stochastic differential equations (SDEs) and especially the Langevin equation. We use modified equations analysis as an alternative to strong-approximation theory for the integrator, and we apply this to introduce MLMC for Langevin-type equations with integrators based on operator splitting. We combine this with extrapolation and investigate the use of discrete random variables in place of the Gaussian increments, which is a well-known technique for the weak approximation of SDEs. We show that, for small-noise problems, discrete random variables can lead to an increase in efficiency of almost two orders of magnitude for practical levels of accuracy.

  18. Improving multilevel Monte Carlo for stochastic differential equations with application to the Langevin equation

    PubMed Central

    Müller, Eike H.; Scheichl, Rob; Shardlow, Tony

    2015-01-01

    This paper applies several well-known tricks from the numerical treatment of deterministic differential equations to improve the efficiency of the multilevel Monte Carlo (MLMC) method for stochastic differential equations (SDEs) and especially the Langevin equation. We use modified equations analysis as an alternative to strong-approximation theory for the integrator, and we apply this to introduce MLMC for Langevin-type equations with integrators based on operator splitting. We combine this with extrapolation and investigate the use of discrete random variables in place of the Gaussian increments, which is a well-known technique for the weak approximation of SDEs. We show that, for small-noise problems, discrete random variables can lead to an increase in efficiency of almost two orders of magnitude for practical levels of accuracy. PMID:27547075

  19. Langevin theory of anomalous Brownian motion made simple

    NASA Astrophysics Data System (ADS)

    Tóthová, Jana; Vasziová, Gabriela; Glod, Lukáš; Lisý, Vladimír

    2011-05-01

    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 'infinitely more simple' description of Brownian motion than that by Einstein. The original Langevin approach has however strong limitations, which were rigorously stated after the creation of the hydrodynamic theory of Brownian motion (1945). Hydrodynamic Brownian motion is a special case of 'anomalous Brownian motion', now intensively studied both theoretically and in experiments. We show how some general properties of anomalous Brownian motion can be easily derived using an effective method that allows one to convert the stochastic generalized Langevin equation into a deterministic Volterra-type integro-differential equation for the mean square displacement of the particle. Within the Gibbs statistics, the method is applicable to linear equations of motion with any kind of memory during the evolution of the system. We apply it to memoryless Brownian motion in a harmonic potential well and to Brownian motion in fluids, taking into account the effects of hydrodynamic memory. Exploring the mathematical analogy between Brownian motion and electric circuits, which are at nanoscales also described by the generalized Langevin equation, we calculate the fluctuations of charge and current in RLC circuits that are in contact with the thermal bath. Due to the simplicity of our approach it could be incorporated into graduate courses of statistical physics. Once the method is established, it allows bringing to the attention of students and effectively solving a number of attractive problems related to Brownian motion.

  20. Langevin equation model of dispersion in the convective boundary layer

    SciTech Connect

    Nasstrom, J S

    1998-08-01

    This dissertation presents the development and evaluation of a Lagrangian stochastic model of vertical dispersion of trace material in the convective boundary layer (CBL). This model is based on a Langevin equation of motion for a fluid particle, and assumes the fluid vertical velocity probability distribution is skewed and spatially homogeneous. This approach can account for the effect of large-scale, long-lived turbulent structures and skewed vertical velocity distributions found in the CBL. The form of the Langevin equation used has a linear (in velocity) deterministic acceleration and a skewed randomacceleration. For the case of homogeneous fluid velocity statistics, this ""linear-skewed" Langevin equation can be integrated explicitly, resulting in a relatively efficient numerical simulation method. It is shown that this approach is more efficient than an alternative using a "nonlinear-Gaussian" Langevin equation (with a nonlinear deterministic acceleration and a Gaussian random acceleration) assuming homogeneous turbulence, and much more efficient than alternative approaches using Langevin equation models assuming inhomogeneous turbulence. "Reflection" boundary conditions for selecting a new velocity for a particle that encounters a boundary at the top or bottom of the CBL were investigated. These include one method using the standard assumption that the magnitudes of the particle incident and reflected velocities are positively correlated, and two alternatives in which the magnitudes of these velocities are negatively correlated and uncorrelated. The constraint that spatial and velocity distributions of a well-mixed tracer must be the same as those of the fluid, was used to develop the Langevin equation models and the reflection boundary conditions. The two Langevin equation models and three reflection methods were successfully tested using cases for which exact, analytic statistical properties of particle velocity and position are known, including well

  1. Langevin equation approach to diffusion magnetic resonance imaging.

    PubMed

    Cooke, Jennie M; Kalmykov, Yuri P; Coffey, William T; Kerskens, Christian M

    2009-12-01

    The normal phase diffusion problem in magnetic resonance imaging (MRI) is treated by means of the Langevin equation for the phase variable using only the properties of the characteristic function of Gaussian random variables. The calculation may be simply extended to anomalous diffusion using a fractional generalization of the Langevin equation proposed by Lutz [E. Lutz, Phys. Rev. E 64, 051106 (2001)] pertaining to the fractional Brownian motion of a free particle coupled to a fractal heat bath. The results compare favorably with diffusion-weighted experiments acquired in human neuronal tissue using a 3 T MRI scanner.

  2. Data-driven parameterization of the generalized Langevin equation

    SciTech Connect

    Lei, Huan; Baker, Nathan A.; Li, Xiantao

    2016-11-29

    We present a data-driven approach to determine the memory kernel and random noise of the generalized Langevin equation. To facilitate practical implementations, we parameterize the kernel function in the Laplace domain by a rational function, with coefficients directly linked to the equilibrium statistics of the coarse-grain variables. Further, we show that such an approximation can be constructed to arbitrarily high order. Within these approximations, the generalized Langevin dynamics can be embedded in an extended stochastic model without memory. We demonstrate how to introduce the stochastic noise so that the fluctuation-dissipation theorem is exactly satisfied.

  3. Phase-space geometry of the generalized Langevin equation.

    PubMed

    Bartsch, Thomas

    2009-09-28

    The generalized Langevin equation is widely used to model the influence of a heat bath upon a reactive system. This equation will here be studied from a geometric point of view. A dynamical phase space that represents all possible states of the system will be constructed, the generalized Langevin equation will be formally rewritten as a pair of coupled ordinary differential equations, and the fundamental geometric structures in phase space will be described. It will be shown that the phase space itself and its geometric structure depend critically on the preparation of the system: A system that is assumed to have been in existence forever has a larger phase space with a simpler structure than a system that is prepared at a finite time. These differences persist even in the long-time limit, where one might expect the details of preparation to become irrelevant.

  4. An adaptive stepsize method for the chemical Langevin equation.

    PubMed

    Ilie, Silvana; Teslya, Alexandra

    2012-05-14

    Mathematical and computational modeling are key tools in analyzing important biological processes in cells and living organisms. In particular, stochastic models are essential to accurately describe the cellular dynamics, when the assumption of the thermodynamic limit can no longer be applied. However, stochastic models are computationally much more challenging than the traditional deterministic models. Moreover, many biochemical systems arising in applications have multiple time-scales, which lead to mathematical stiffness. In this paper we investigate the numerical solution of a stochastic continuous model of well-stirred biochemical systems, the chemical Langevin equation. The chemical Langevin equation is a stochastic differential equation with multiplicative, non-commutative noise. We propose an adaptive stepsize algorithm for approximating the solution of models of biochemical systems in the Langevin regime, with small noise, based on estimates of the local error. The underlying numerical method is the Milstein scheme. The proposed adaptive method is tested on several examples arising in applications and it is shown to have improved efficiency and accuracy compared to the existing fixed stepsize schemes.

  5. 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.

  6. 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.

  7. Itô Formula for Subordinated Langevin Equation. A Case of Time Dependent Force

    NASA Astrophysics Data System (ADS)

    Weron, A.; Orzeł, S.

    2009-05-01

    A century after Paul Langevin's landmark paper (1908) we derive here an analog of the Itô formula for subordinated Langevin equation. We show that for any subdiffusion process Yt with time-dependent force its image f(t,Yt) by any function f in C1,2(R+×R) is given again by a stochastic differential equation of Langevin type.

  8. 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…

  9. On fractional Langevin equation involving two fractional orders

    NASA Astrophysics Data System (ADS)

    Baghani, Omid

    2017-01-01

    In numerical analysis, it is frequently needed to examine how far a numerical solution is from the exact one. To investigate this issue quantitatively, we need a tool to measure the difference between them and obviously this task is accomplished by the aid of an appropriate norm on a certain space of functions. For example, Sobolev spaces are indispensable part of theoretical analysis of partial differential equations and boundary integral equations, as well as are necessary for the analysis of some numerical methods for the solving of such equations. But most of articles that appear in this field usually use ‖.‖∞ in the space of C[a, b] which is very restrictive. In this paper, we introduce a new norm that is convenient for the fractional and singular differential equations. Using this norm, the existence and uniqueness of initial value problems for nonlinear Langevin equation with two different fractional orders are studied. In fact, the obtained results could be used for the classical cases. Finally, by two examples we show that we cannot always speak about the existence and uniqueness of solutions just by using the previous methods.

  10. c -number quantum generalized Langevin equation for an open system

    NASA Astrophysics Data System (ADS)

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

    2016-11-01

    We derive a c -number generalized Langevin equation (GLE) describing the evolution of the expectation values xixit of the atomic position operators xi of an open system. The latter is coupled linearly to a harmonic bath kept at a fixed temperature. The equations of motion contain a non-Markovian friction term with the classical kernel [L. Kantorovich, Phys. Rev. B 78, 094304 (2008), 10.1103/PhysRevB.78.094304] and a zero mean non-Gaussian random force with correlation functions that depend on the initial preparation of the open system. We used a density operator formalism without assuming that initially the combined system was decoupled. The only approximation made in deriving quantum GLE consists of assuming that the Hamiltonian of the open system at time t can be expanded up to the second order with respect to operators of atomic displacements ui=xi-t (the "harmonization" approximation). The noise is introduced to ensure that sampling many quantum GLE trajectories yields exactly the average one. An explicit expression for the pair correlation function of the noise, consistent with the classical limit, is also proposed. Unlike the usually considered quantum operator GLE, the proposed c -number quantum GLE can be used in direct molecular dynamic simulations of open systems under general equilibrium or nonequilibrium conditions.

  11. 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.

  12. Langevin equation versus kinetic equation: Subdiffusive behavior of charged particles in a stochastic magnetic field

    SciTech Connect

    Balescu, R.; Wang, H. ); Misguich, J.H. )

    1994-12-01

    The running diffusion coefficient [ital D]([ital t]) is evaluated for a system of charged particles undergoing the effect of a fluctuating magnetic field and of their mutual collisions. The latter coefficient can be expressed either in terms of the mean square displacement (MSD) of a test particle, or in terms of a correlation between a fluctuating distribution function and the magnetic field fluctuation. In the first case a stochastic differential equation of Langevin type for the position of a test particle must be solved; the second problem requires the determination of the distribution function from a kinetic equation. Using suitable simplifications, both problems are amenable to exact analytic solution. The conclusion is that the equivalence of the two approaches is by no means automatically guaranteed. A new type of object, the hybrid kinetic equation'' is constructed: it automatically ensures the equivalence with the Langevin results. The same conclusion holds for the generalized Fokker--Planck equation. The (Bhatnagar--Gross--Krook) (BGK) model for the collisions yields a completely wrong result. A linear approximation to the hybrid kinetic equation yields an inexact behavior, but represents an acceptable approximation in the strongly collisional limit.

  13. Schrödinger-Langevin equation with quantum trajectories for photodissociation dynamics

    NASA Astrophysics Data System (ADS)

    Chou, Chia-Chun

    2017-02-01

    The Schrödinger-Langevin equation is integrated to study the wave packet dynamics of quantum systems subject to frictional effects by propagating an ensemble of quantum trajectories. The equations of motion for the complex action and quantum trajectories are derived from the Schrödinger-Langevin equation. The moving least squares approach is used to evaluate the spatial derivatives of the complex action required for the integration of the equations of motion. Computational results are presented and analyzed for the evolution of a free Gaussian wave packet, a two-dimensional barrier model, and the photodissociation dynamics of NOCl. The absorption spectrum of NOCl obtained from the Schrödinger-Langevin equation displays a redshift when frictional effects increase. This computational result agrees qualitatively with the experimental results in the solution-phase photochemistry of NOCl.

  14. Conformally related Einstein-Langevin equations for metric fluctuations in stochastic gravity

    NASA Astrophysics Data System (ADS)

    Satin, Seema; Cho, H. T.; Hu, Bei Lok

    2016-09-01

    For a conformally coupled scalar field we obtain the conformally related Einstein-Langevin equations, using appropriate transformations for all the quantities in the equations between two conformally related spacetimes. In particular, we analyze the transformations of the influence action, the stress energy tensor, the noise kernel and the dissipation kernel. In due course the fluctuation-dissipation relation is also discussed. The analysis in this paper thereby facilitates a general solution to the Einstein-Langevin equation once the solution of the equation in a simpler, conformally related spacetime is known. For example, from the Minkowski solution of Martín and Verdaguer, those of the Einstein-Langevin equations in conformally flat spacetimes, especially for spatially flat Friedmann-Robertson-Walker models, can be readily obtained.

  15. Effects of microscopic transport coefficients on fission observables calculated by the Langevin equation

    NASA Astrophysics Data System (ADS)

    Usang, M. D.; Ivanyuk, F. A.; Ishizuka, C.; Chiba, S.

    2016-10-01

    Nuclear fission is treated by using the Langevin dynamical description with macroscopic and microscopic transport coefficients (mass and friction tensors), and it is elucidated how the microscopic (shell and pairing) effects in the transport coefficients, especially their dependence on temperature, affects various fission observables. We found that the microscopic transport coefficients, calculated by linear response theory, change drastically as a function of temperature: in general, the friction increases with growing temperature while the mass tensor decreases. This temperature dependence brings a noticeable change in the mass distribution and kinetic energies of fission fragments from nuclei around 236U at an excitation energy of 20 MeV. The prescission kinetic energy decreases from 25 MeV at low temperature to about 2.5 MeV at high temperature. In contrast, the Coulomb kinetic energy increases as the temperature increases. Interpolating the microscopic transport coefficients among the various temperatures enabled our Langevin equation to use the microscopic transport coefficients at a deformation-dependent local temperature of the dynamical evolution. This allowed us to compare directly the fission observables of both macroscopic and microscopic calculations, and we found almost identical results under the conditions considered in this work.

  16. Dynamics of the solvent around a solute: generalized Langevin theory.

    PubMed

    Ishizuka, R; Hirata, F

    2010-01-01

    The generalized Langevin theory for a solution has been derived as the infinite dilution limit of the theory for a two component mixture. Following a similar formalism, the mode coupling approximations of the memory kernel have been also obtained. We have applied this method for one component bulk liquid of Lennard-Jones spheres and proved this approximation theoretically. The analysis of the space and time pair correlation proposed by Van Hove has been carried out as a function of solute particle sizes. It is found that the size of the solute particle is deeply related to the relaxation process of the solvation structure characterized around a solute particle at equilibrium. We have also investigated the relation between the different thermodynamic environments and relaxation process. From these studies, we have obtained the useful information about the rapidity of the relaxation of the solvation structure around a solute at equilibrium.

  17. A combined quasi-continuum/Langevin equation approach to study the self-diffusion dynamics of confined fluids

    NASA Astrophysics Data System (ADS)

    Sanghi, T.; Aluru, N. R.

    2013-03-01

    In this work, we combine our earlier proposed empirical potential based quasi-continuum theory, (EQT) [A. V. Raghunathan, J. H. Park, and N. R. Aluru, J. Chem. Phys. 127, 174701 (2007), 10.1063/1.2793070], which is a coarse-grained multiscale framework to predict the static structure of confined fluids, with a phenomenological Langevin equation to simulate the dynamics of confined fluids in thermal equilibrium. An attractive feature of this approach is that all the input parameters to the Langevin equation (mean force profile of the confined fluid and the static friction coefficient) can be determined using the outputs of the EQT and the self-diffusivity data of the corresponding bulk fluid. The potential of mean force profile, which is a direct output from EQT is used to compute the mean force profile of the confined fluid. The density profile, which is also a direct output from EQT, along with the self-diffusivity data of the bulk fluid is used to determine the static friction coefficient of the confined fluid. We use this approach to compute the mean square displacement and survival probabilities of some important fluids such as carbon-dioxide, water, and Lennard-Jones argon confined inside slit pores. The predictions from the model are compared with those obtained using molecular dynamics simulations. This approach of combining EQT with a phenomenological Langevin equation provides a mathematically simple and computationally efficient means to study the impact of structural inhomogeneity on the self-diffusion dynamics of confined fluids.

  18. Trajectory approach to the Schrödinger–Langevin equation with linear dissipation for ground states

    SciTech Connect

    Chou, Chia-Chun

    2015-11-15

    The Schrödinger–Langevin equation with linear dissipation is integrated by propagating an ensemble of Bohmian trajectories for the ground state of quantum systems. Substituting the wave function expressed in terms of the complex action into the Schrödinger–Langevin equation yields the complex quantum Hamilton–Jacobi equation with linear dissipation. We transform this equation into the arbitrary Lagrangian–Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation is simultaneously integrated with the trajectory guidance equation. Then, the computational method is applied to the harmonic oscillator, the double well potential, and the ground vibrational state of methyl iodide. The excellent agreement between the computational and the exact results for the ground state energies and wave functions shows that this study provides a synthetic trajectory approach to the ground state of quantum systems.

  19. Stochastic two-fluid model for relativistic heavy-ion collisions. [Boltzmann[endash]Langevin Equation

    SciTech Connect

    Ayik, S. Joint Inst. for Heavy Ion Research, Oak Ridge, TN ); Ivanov, Y.B.; Russkikh, V.N.; Noerenberg, W. )

    1993-01-01

    A reduction of the relativistic Boltzmann-Langevin Equation (BLE), to a stochastic two-fluid model is presented, and transport coefficients associated with fluid dynamical variables are extracted. The approach is applied to investigate equilibration in a counter-streaming nuclear system.

  20. 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.

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

    PubMed

    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.

  2. Variable time-stepping in the pathwise numerical solution of the chemical Langevin equation.

    PubMed

    Ilie, Silvana

    2012-12-21

    Stochastic modeling is essential for an accurate description of the biochemical network dynamics at the level of a single cell. Biochemically reacting systems often evolve on multiple time-scales, thus their stochastic mathematical models manifest stiffness. Stochastic models which, in addition, are stiff and computationally very challenging, therefore the need for developing effective and accurate numerical methods for approximating their solution. An important stochastic model of well-stirred biochemical systems is the chemical Langevin Equation. The chemical Langevin equation is a system of stochastic differential equation with multidimensional non-commutative noise. This model is valid in the regime of large molecular populations, far from the thermodynamic limit. In this paper, we propose a variable time-stepping strategy for the numerical solution of a general chemical Langevin equation, which applies for any level of randomness in the system. Our variable stepsize method allows arbitrary values of the time-step. Numerical results on several models arising in applications show significant improvement in accuracy and efficiency of the proposed adaptive scheme over the existing methods, the strategies based on halving/doubling of the stepsize and the fixed step-size ones.

  3. Fractional Brownian motion and motion governed by the fractional Langevin equation in confined geometries.

    PubMed

    Jeon, Jae-Hyung; Metzler, Ralf

    2010-02-01

    Motivated by subdiffusive motion of biomolecules observed in living cells, we study the stochastic properties of a non-Brownian particle whose motion is governed by either fractional Brownian motion or the fractional Langevin equation and restricted to a finite domain. We investigate by analytic calculations and simulations how time-averaged observables (e.g., the time-averaged mean-squared displacement and displacement correlation) are affected by spatial confinement and dimensionality. In particular, we study the degree of weak ergodicity breaking and scatter between different single trajectories for this confined motion in the subdiffusive domain. The general trend is that deviations from ergodicity are decreased with decreasing size of the movement volume and with increasing dimensionality. We define the displacement correlation function and find that this quantity shows distinct features for fractional Brownian motion, fractional Langevin equation, and continuous time subdiffusion, such that it appears an efficient measure to distinguish these different processes based on single-particle trajectory data.

  4. Fluctuation limits of a locally regulated population and generalized Langevin equations

    NASA Astrophysics Data System (ADS)

    Savov, Mladen; Wang, Shi-Dong

    2015-06-01

    We consider a locally regulated spatial population model introduced by Bolker and Pacala. Based on the deterministic approximation studied by Fournier and Méléard, we prove that the fluctuation theorem holds under some mild moment conditions. The limiting process is shown to be an infinite-dimensional Gaussian process solving a generalized Langevin equation. In particular, we further consider its properties in one dimension case, which is characterized as a time-inhomogeneous Ornstein-Uhlenbeck process.

  5. Approximate quantum trajectory approach to the Schrödinger-Langevin equation for barrier transmission

    NASA Astrophysics Data System (ADS)

    Chou, Chia-Chun

    2017-02-01

    The Schrödinger-Langevin equation is approximately solved by propagating individual quantum trajectories for barrier transmission problems. Equations of motion are derived through use of the derivative propagation method, which leads to a hierarchy of coupled differential equations for the amplitude of the wave function and the spatial derivatives of the complex action along each trajectory. Computational results are presented for a one-dimensional Eckart barrier and a two-dimensional system involving either a thick or thin Eckart barrier along the reaction coordinate coupled to a harmonic oscillator. Frictional effects on the trajectory, the transmitted wave packet, and the transmission probability are analyzed.

  6. 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.

  7. 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.

  8. Fast Ice Detection for Wind Turbine Blades via the Langevin Equation

    NASA Astrophysics Data System (ADS)

    Fang, Haijun; Wang, Linpeng

    2016-09-01

    In this paper, a software-based algorithm for fast detection of ice on wind turbine blades is developed. The Langevin equation is used to create an entire or partial power curve with the high frequency data of wind speed and electrical power. Such a power curve is called the Langevin Power Curve (LPC). The LPC is obtained periodically. The period can be adjusted to be from 1 minute to 1 hour. For our application, the period is set to 5 minutes to allow enough data to generate an entire or partial LPC and then ice may be detected within a short period of time. The obtained LPC is compared to a reference power curve and then an ice index is calculated given that the condition for ice accretion is met. If the ice index is much higher or lower than 1, it may be concluded that there is ice on the anemometer or the blades of a wind turbine.

  9. 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.

  10. Stochastic processes with distributed delays: chemical Langevin equation and linear-noise approximation.

    PubMed

    Brett, Tobias; Galla, Tobias

    2013-06-21

    We develop a systematic approach to the linear-noise approximation for stochastic reaction systems with distributed delays. Unlike most existing work our formalism does not rely on a master equation; instead it is based upon a dynamical generating functional describing the probability measure over all possible paths of the dynamics. We derive general expressions for the chemical Langevin equation for a broad class of non-Markovian systems with distributed delay. Exemplars of a model of gene regulation with delayed autoinhibition and a model of epidemic spread with delayed recovery provide evidence of the applicability of our results.

  11. Langevin equation with multiplicative white noise: Transformation of diffusion processes into the Wiener process in different prescriptions

    SciTech Connect

    Kwok, Sau Fa

    2012-08-15

    A Langevin equation with multiplicative white noise and its corresponding Fokker-Planck equation are considered in this work. From the Fokker-Planck equation a transformation into the Wiener process is provided for different orders of prescription in discretization rule for the stochastic integrals. A few applications are also discussed. - Highlights: Black-Right-Pointing-Pointer Fokker-Planck equation corresponding to the Langevin equation with mul- tiplicative white noise is presented. Black-Right-Pointing-Pointer Transformation of diffusion processes into the Wiener process in different prescriptions is provided. Black-Right-Pointing-Pointer The prescription parameter is associated with the growth rate for a Gompertz-type model.

  12. 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

  13. Extracting cellular automaton rules from physical Langevin equation models for single and collective cell migration.

    PubMed

    Nava-Sedeño, J M; Hatzikirou, H; Peruani, F; Deutsch, A

    2017-02-27

    Cellular automata (CA) are discrete time, space, and state models which are extensively used for modeling biological phenomena. CA are "on-lattice" models with low computational demands. In particular, lattice-gas cellular automata (LGCA) have been introduced as models of single and collective cell migration. The interaction rule dictates the behavior of a cellular automaton model and is critical to the model's biological relevance. The LGCA model's interaction rule has been typically chosen phenomenologically. In this paper, we introduce a method to obtain lattice-gas cellular automaton interaction rules from physically-motivated "off-lattice" Langevin equation models for migrating cells. In particular, we consider Langevin equations related to single cell movement (movement of cells independent of each other) and collective cell migration (movement influenced by cell-cell interactions). As examples of collective cell migration, two different alignment mechanisms are studied: polar and nematic alignment. Both kinds of alignment have been observed in biological systems such as swarms of amoebae and myxobacteria. Polar alignment causes cells to align their velocities parallel to each other, whereas nematic alignment drives cells to align either parallel or antiparallel to each other. Under appropriate assumptions, we have derived the LGCA transition probability rule from the steady-state distribution of the off-lattice Fokker-Planck equation. Comparing alignment order parameters between the original Langevin model and the derived LGCA for both mechanisms, we found different areas of agreement in the parameter space. Finally, we discuss potential reasons for model disagreement and propose extensions to the CA rule derivation methodology.

  14. On the Generalized Langevin Equation for a Rouse Bead in a Nonequilibrium Bath

    NASA Astrophysics Data System (ADS)

    Vandebroek, Hans; Vanderzande, Carlo

    2017-04-01

    We present the reduced dynamics of a bead in a Rouse chain which is submerged in a bath containing a driving agent that renders it out-of-equilibrium. We first review the generalized Langevin equation of the middle bead in an equilibrated bath. Thereafter, we introduce two driving forces. Firstly, we add a constant force that is applied to the first bead of the chain. We investigate how the generalized Langevin equation changes due to this perturbation for which the system evolves towards a steady state after some time. Secondly, we consider the case of stochastic active forces which will drive the system to a nonequilibrium state. Including these active forces results in an extra contribution to the second fluctuation-dissipation relation. The form of this active contribution is analysed for the specific case of Gaussian, exponentially correlated active forces. We also discuss the resulting rich dynamics of the middle bead in which various regimes of normal diffusion, subdiffusion and superdiffusion can be present.

  15. Correlation functions for the fractional generalized Langevin equation in the presence of internal and external noise

    SciTech Connect

    Sandev, Trifce; Metzler, Ralf; Tomovski, Živorad

    2014-02-15

    We study generalized fractional Langevin equations in the presence of a harmonic potential. General expressions for the mean velocity and particle displacement, the mean squared displacement, position and velocity correlation functions, as well as normalized displacement correlation function are derived. We report exact results for the cases of internal and external friction, that is, when the driving noise is either internal and thus the fluctuation-dissipation relation is fulfilled or when the noise is external. The asymptotic behavior of the generalized stochastic oscillator is investigated, and the case of high viscous damping (overdamped limit) is considered. Additional behaviors of the normalized displacement correlation functions different from those for the regular damped harmonic oscillator are observed. In addition, the cases of a constant external force and the force free case are obtained. The validity of the generalized Einstein relation for this process is discussed. The considered fractional generalized Langevin equation may be used to model anomalous diffusive processes including single file-type diffusion.

  16. A model of muscle contraction based on the Langevin equation with actomyosin potentials.

    PubMed

    Tamura, Youjiro; Ito, Akira; Saito, Masami

    2017-02-01

    We propose a muscle contraction model that is essentially a model of the motion of myosin motors as described by a Langevin equation. This model involves one-dimensional numerical calculations wherein the total force is the sum of a viscous force proportional to the myosin head velocity, a white Gaussian noise produced by random forces and other potential forces originating from the actomyosin structure and intra-molecular charges. We calculate the velocity of a single myosin on an actin filament to be 4.9-49 μm/s, depending on the viscosity between the actomyosin molecules. A myosin filament with a hundred myosin heads is used to simulate the contractions of a half-sarcomere within the skeletal muscle. The force response due to a quick release in the isometric contraction is simulated using a process wherein crossbridges are changed forcibly from one state to another. In contrast, the force response to a quick stretch is simulated using purely mechanical characteristics. We simulate the force-velocity relation and energy efficiency in the isotonic contraction and adenosine triphosphate consumption. The simulation results are in good agreement with the experimental results. We show that the Langevin equation for the actomyosin potentials can be modified statistically to become an existing muscle model that uses Maxwell elements.

  17. On the Generalized Langevin Equation for a Rouse Bead in a Nonequilibrium Bath

    NASA Astrophysics Data System (ADS)

    Vandebroek, Hans; Vanderzande, Carlo

    2017-02-01

    We present the reduced dynamics of a bead in a Rouse chain which is submerged in a bath containing a driving agent that renders it out-of-equilibrium. We first review the generalized Langevin equation of the middle bead in an equilibrated bath. Thereafter, we introduce two driving forces. Firstly, we add a constant force that is applied to the first bead of the chain. We investigate how the generalized Langevin equation changes due to this perturbation for which the system evolves towards a steady state after some time. Secondly, we consider the case of stochastic active forces which will drive the system to a nonequilibrium state. Including these active forces results in an extra contribution to the second fluctuation-dissipation relation. The form of this active contribution is analysed for the specific case of Gaussian, exponentially correlated active forces. We also discuss the resulting rich dynamics of the middle bead in which various regimes of normal diffusion, subdiffusion and superdiffusion can be present.

  18. 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.

  19. 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.

  20. 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.

  1. Fast stochastic simulation of biochemical reaction systems by alternative formulations of the chemical Langevin equation.

    PubMed

    Mélykúti, Bence; Burrage, Kevin; Zygalakis, Konstantinos C

    2010-04-28

    The Chemical Langevin Equation (CLE), which is a stochastic differential equation driven by a multidimensional Wiener process, acts as a bridge between the discrete stochastic simulation algorithm and the deterministic reaction rate equation when simulating (bio)chemical kinetics. The CLE model is valid in the regime where molecular populations are abundant enough to assume their concentrations change continuously, but stochastic fluctuations still play a major role. The contribution of this work is that we observe and explore that the CLE is not a single equation, but a parametric family of equations, all of which give the same finite-dimensional distribution of the variables. On the theoretical side, we prove that as many Wiener processes are sufficient to formulate the CLE as there are independent variables in the equation, which is just the rank of the stoichiometric matrix. On the practical side, we show that in the case where there are m(1) pairs of reversible reactions and m(2) irreversible reactions there is another, simple formulation of the CLE with only m(1) + m(2) Wiener processes, whereas the standard approach uses 2(m(1) + m(2)). We demonstrate that there are considerable computational savings when using this latter formulation. Such transformations of the CLE do not cause a loss of accuracy and are therefore distinct from model reduction techniques. We illustrate our findings by considering alternative formulations of the CLE for a human ether a-go-go related gene ion channel model and the Goldbeter-Koshland switch.

  2. 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.

  3. 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.

  4. A note on the fluctuation-dissipation relation for the generalized Langevin equation with hydrodynamic backflow

    NASA Astrophysics Data System (ADS)

    Tóthová, Jana; Lisý, Vladimír

    2016-07-01

    This paper is devoted to finding the fluctuation-dissipation relation (FDR) for the generalized Langevin equation (GLE) with the Boussinesq-Basset (BB) force in which the Stokes friction is generalized to a convolution of a memory kernel with the velocity of a Brownian particle. First, the solution of such GLE with hydrodynamic backflow is obtained. Using this solution, we find in a simple and easily controllable way the time correlation function of the thermal force driving the particles. If the GLE is used with the original BB force for pure liquids, the FDR known from the literature is corrected. It is shown that in this case the FDR contains, in addition to the known term ∼t - 3 / 2, a more slowly decaying contribution ∼t - 1 / 2.

  5. 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.

  6. 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.

  7. Tracer dispersion simulation in low wind speed conditions with a new 2D Langevin equation system

    NASA Astrophysics Data System (ADS)

    Anfossi, D.; Alessandrini, S.; Trini Castelli, S.; Ferrero, E.; Oettl, D.; Degrazia, G.

    The simulation of atmospheric dispersion in low wind speed conditions (LW) is still recognised as a challenge for modellers. Recently, a new system of two coupled Langevin equations that explicitly accounts for meandering has been proposed. It is based on the study of turbulence and dispersion properties in LW. The new system was implemented in the Lagrangian stochastic particle models LAMBDA and GRAL. In this paper we present simulations with this new approach applying it to the tracer experiments carried out in LW by Idaho National Engineering Laboratory (INEL, USA) in 1974 and by the Graz University of Technology and CNR-Torino near Graz in 2003. To assess the improvement obtained with the present model with respect to previous models not taking into account the meandering effect, the simulations for the INEL experiments were also performed with the old version of LAMBDA. The results of the comparisons clearly indicate that the new approach improves the simulation results.

  8. Relativistic Brownian motion: from a microscopic binary collision model to the Langevin equation.

    PubMed

    Dunkel, Jörn; Hänggi, Peter

    2006-11-01

    The Langevin equation (LE) for the one-dimensional relativistic Brownian motion is derived from a microscopic collision model. The model assumes that a heavy pointlike Brownian particle interacts with the lighter heat bath particles via elastic hard-core collisions. First, the commonly known, nonrelativistic LE is deduced from this model, by taking into account the nonrelativistic conservation laws for momentum and kinetic energy. Subsequently, this procedure is generalized to the relativistic case. There, it is found that the relativistic stochastic force is still delta correlated (white noise) but no longer corresponds to a Gaussian white noise process. Explicit results for the friction and momentum-space diffusion coefficients are presented and discussed.

  9. 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

  10. 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.

  11. The Schrödinger–Langevin equation with and without thermal fluctuations

    SciTech Connect

    Katz, R. Gossiaux, P.B.

    2016-05-15

    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.

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

    DOE PAGES

    Dimits, A. M.; Cohen, B. I.; Caflisch, R. E.; ...

    2013-02-08

    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 two fixed-frame spherical-coordinate velocity variables. Results from the numerical implementation show the expected improvement [O(Δt) vs. O(Δt1/2)] 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 andmore » 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. Lastly, 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.« less

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

    SciTech Connect

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

    2013-02-08

    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 two fixed-frame spherical-coordinate velocity variables. Results from the numerical implementation show the expected improvement [O(Δt) vs. O(Δt1/2)] 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. Lastly, 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.

  14. 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.

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

    PubMed

    Colmenares, Pedro J; López, 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.

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

    SciTech Connect

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

    2014-06-21

    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, ψ{sub T}, 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.

  17. Field theories and exact stochastic equations for interacting particle systems

    SciTech Connect

    Andreanov, Alexei; Lefevre, Alexandre; Biroli, Giulio; Bouchaud, Jean-Philippe

    2006-09-15

    We consider the dynamics of interacting particles with reaction and diffusion. Starting from the underlying discrete stochastic jump process we derive a general field theory describing the dynamics of the density field, which we relate to an exact stochastic equation on the density field. We show how our field theory maps onto the original Doi-Peliti formalism, allowing us to clarify further the issue of the 'imaginary' Langevin noise that appears in the context of reaction-diffusion processes. Our procedure applies to a wide class of problems and is related to large deviation functional techniques developed recently to describe fluctuations of nonequilibrium systems in the hydrodynamic limit.

  18. 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.

  19. Fokker-Planck analysis of the Langevin-Lorentz equation: Application to ligand-receptor binding under electromagnetic exposure

    NASA Astrophysics Data System (ADS)

    Moggia, Elsa; Chiabrera, Alessandro; Bianco, Bruno

    1997-11-01

    The statistical properties of the solution of the Langevin-Lorentz equation are analyzed by means of the Fokker-Planck approach. The equation describes the dynamics of an ion that is attracted by a central field and is interacting with a time-varying magnetic field and with the thermal bath. If the endogenous force is assumed to be elastic, then a closed-form expression for the probability density of the process can be obtained, in the case of constant magnetic exposure and, for the time-varying case, at least asymptotically. In the general case, a numerical integration of the resulting set of differential equations with periodically time-varying coefficients has been implemented. A framework for studying the possible effects of low-frequency, low-intensity electromagnetic fields on biological systems has been developed on the basis of the equation. The model assumes that an exogenous electromagnetic field may affect the binding of a messenger attracted by the endogenous force field of its receptor protein. The results are applicable to the analysis of experiments, e.g., exposing a Petri dish, containing a biological sample, to a periodically time-varying magnetic field generated by a pair of Helmholtz coils, most widely used in the scientific literature. The proposed model provides a theoretical mean for evaluating the biological effectiveness of low-frequency, low-intensity electromagnetic exposure.

  20. Langevin model for reactive transport in porous media

    NASA Astrophysics Data System (ADS)

    Tartakovsky, Alexandre M.

    2010-08-01

    Existing continuum models for reactive transport in porous media tend to overestimate the extent of solute mixing and mixing-controlled reactions because the continuum models treat both the mechanical and diffusive mixings as an effective Fickian process. Recently, we have proposed a phenomenological Langevin model for flow and transport in porous media [A. M. Tartakovsky, D. M. Tartakovsky, and P. Meakin, Phys. Rev. Lett. 101, 044502 (2008)10.1103/PhysRevLett.101.044502]. In the Langevin model, the fluid flow in a porous continuum is governed by a combination of a Langevin equation and a continuity equation. Pore-scale velocity fluctuations, the source of mechanical dispersion, are represented by the white noise. The advective velocity (the solution of the Langevin flow equation) causes the mechanical dispersion of a solute. Molecular diffusion and sub-pore-scale Taylor-type dispersion are modeled by an effective stochastic advection-diffusion equation. Here, we propose a method for parameterization of the model for a synthetic porous medium, and we use the model to simulate multicomponent reactive transport in the porous medium. The detailed comparison of the results of the Langevin model with pore-scale and continuum (Darcy) simulations shows that: (1) for a wide range of Peclet numbers the Langevin model predicts the mass of reaction product more accurately than the Darcy model; (2) for small Peclet numbers predictions of both the Langevin and the Darcy models agree well with a prediction of the pore-scale model; and (3) the accuracy of the Langevin and Darcy model deteriorates with the increasing Peclet number but the accuracy of the Langevin model decreases more slowly than the accuracy of the Darcy 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

  1. Fluctuations in reactive networks subject to extrinsic noise studied in the framework of the chemical Langevin equation.

    PubMed

    Berthoumieux, H

    2016-07-01

    Theoretical and experimental studies have shown that the fluctuations of in vivo systems break the fluctuation-dissipation theorem. One can thus ask what information is contained in the correlation functions of protein concentrations and how they relate to the response of the reactive network to a perturbation. Answers to these questions are of prime importance to extract meaningful parameters from the in vivo fluorescence correlation spectroscopy data. In this paper we study the fluctuations of the concentration of a reactive species involved in a cyclic network that is in a nonequilibrium steady state perturbed by a noisy force, taking into account both the breaking of detailed balance and extrinsic noises. Using a generic model for the network and the extrinsic noise, we derive a chemical Langevin equation that describes the dynamics of the system, we determine the expressions of the correlation functions of the concentrations, and we estimate the deviation of the fluctuation-dissipation theorem and the range of parameters in which an effective temperature can be defined.

  2. Quantum Langevin equation of a charged oscillator in a magnetic field and coupled to a heat bath through momentum variables.

    PubMed

    Gupta, Shamik; Bandyopadhyay, Malay

    2011-10-01

    We obtain the quantum Langevin equation (QLE) of a charged quantum particle moving in a harmonic potential in the presence of a uniform external magnetic field and linearly coupled to a quantum heat bath through momentum variables. The bath is modeled as a collection of independent quantum harmonic oscillators. The QLE involves a random force which does not depend on the magnetic field, and a quantum-generalized classical Lorentz force. These features are also present in the QLE for the case of particle-bath coupling through coordinate variables. However, significant differences are also observed. For example, the mean force in the QLE is characterized by a memory function that depends explicitly on the magnetic field. The random force has a modified form with correlation and commutator different from those in the case of coordinate-coordinate coupling. Moreover, the coupling constants, in addition to appearing in the random force and in the mean force, also renormalize the inertial term and the harmonic potential term in the QLE.

  3. The generalized Langevin equation revisited: Analytical expressions for the persistence dynamics of a viscous fluid under a time dependent external force

    NASA Astrophysics Data System (ADS)

    Olivares-Rivas, Wilmer; Colmenares, Pedro J.

    2016-09-01

    The non-static generalized Langevin equation and its corresponding Fokker-Planck equation for the position of a viscous fluid particle were solved in closed form for a time dependent external force. Its solution for a constant external force was obtained analytically. The non-Markovian stochastic differential equation, associated to the dynamics of the position under a colored noise, was then applied to the description of the dynamics and persistence time of particles constrained within absorbing barriers. Comparisons with molecular dynamics were very satisfactory.

  4. 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.

  5. Self-assembly of nanocomponents into composite structures: derivation and simulation of Langevin equations.

    PubMed

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

    2009-05-21

    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.

  6. 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.

  7. 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.

  8. Quantum particle interacting with a metallic particle: Spectra from quantum Langevin theory

    NASA Astrophysics Data System (ADS)

    Loh, W. M. Edmund; Ooi, C. H. Raymond

    2017-01-01

    The effect of a nearby metallic particle on the quantum optical properties of a quantum particle in the four-level double Raman configuration is studied using the quantum Langevin approach. We obtain analytical expressions for the correlated quantum fields of Stokes and anti-Stokes photons emitted from the system and perform analysis on how the interparticle distance, the direction of observation or detection, the strengths of controllable laser fields, the presence of surface plasmon resonance, and the number density of the quantum particle affect the quantum spectra of the Stokes and anti-Stokes fields. We explore the physics behind the quantum-particle-metallic-nanoparticle interaction within the dipole approximation, that is, when the interparticle distance is much larger than the sizes of the particles. Our results show the dependence of the spectra on the interparticle distance in the form of oscillatory behavior with damping as the interparticle distance increases. At weaker laser fields the enhancement of quantum fields which manifests itself in the form of a Fano dip in the central peak of the spectra becomes significant. Also, the quantum-particle-metallic-nanoparticle coupling, which is affected by the size of the metallic nanoparticle and the number density of the quantum particle, changes the angular dependence of the spectra by breaking the angular rotational symmetry. In the presence of surface plasmon resonance the oscillatory dependence of the spectra on the interparticle distance and angles of observation becomes even stronger due to the plasmonic enhancement effect.

  9. 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.

  10. Quantum Langevin model for nonequilibrium condensation

    NASA Astrophysics Data System (ADS)

    Chiocchetta, Alessio; Carusotto, Iacopo

    2014-08-01

    We develop a quantum model for nonequilibrium Bose-Einstein condensation of photons and polaritons in planar microcavity devices. The model builds on laser theory and includes the spatial dynamics of the cavity field, a saturation mechanism, and some frequency dependence of the gain: quantum Langevin equations are written for a cavity field coupled to a continuous distribution of externally pumped two-level emitters with a well-defined frequency. As an example of application, the method is used to study the linearized quantum fluctuations around a steady-state condensed state. In the good-cavity regime, an effective equation for the cavity field only is proposed in terms of a stochastic Gross-Pitaevskii equation. Perspectives in view of a full quantum simulation of the nonequilibrium condensation process are finally sketched.

  11. Langevin description of nonequilibrium quantum fields

    NASA Astrophysics Data System (ADS)

    Gautier, F.; Serreau, J.

    2012-12-01

    We consider the nonequilibrium dynamics of a real quantum scalar field. We show the formal equivalence of the exact evolution equations for the statistical and spectral two-point functions with a fictitious Langevin process and examine the conditions under which a local Markovian dynamics is a valid approximation. In quantum field theory, the memory kernel and the noise correlator typically exhibit long time power laws and are thus highly nonlocal, thereby questioning the possibility of a local description. We show that despite this fact, there is a finite time range during which a local description is accurate. This requires the theory to be (effectively) weakly coupled. We illustrate the use of such a local description for studies of decoherence and entropy production in quantum field theory.

  12. 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.

  13. Global Langevin model of multidimensional biomolecular dynamics

    NASA Astrophysics Data System (ADS)

    Schaudinnus, Norbert; Lickert, Benjamin; Biswas, Mithun; Stock, Gerhard

    2016-11-01

    Molecular dynamics simulations of biomolecular processes are often discussed in terms of diffusive motion on a low-dimensional free energy landscape F ( 𝒙 ) . To provide a theoretical basis for this interpretation, one may invoke the system-bath ansatz á la Zwanzig. That is, by assuming a time scale separation between the slow motion along the system coordinate x and the fast fluctuations of the bath, a memory-free Langevin equation can be derived that describes the system's motion on the free energy landscape F ( 𝒙 ) , which is damped by a friction field and driven by a stochastic force that is related to the friction via the fluctuation-dissipation theorem. While the theoretical formulation of Zwanzig typically assumes a highly idealized form of the bath Hamiltonian and the system-bath coupling, one would like to extend the approach to realistic data-based biomolecular systems. Here a practical method is proposed to construct an analytically defined global model of structural dynamics. Given a molecular dynamics simulation and adequate collective coordinates, the approach employs an "empirical valence bond"-type model which is suitable to represent multidimensional free energy landscapes as well as an approximate description of the friction field. Adopting alanine dipeptide and a three-dimensional model of heptaalanine as simple examples, the resulting Langevin model is shown to reproduce the results of the underlying all-atom simulations. Because the Langevin equation can also be shown to satisfy the underlying assumptions of the theory (such as a delta-correlated Gaussian-distributed noise), the global model provides a correct, albeit empirical, realization of Zwanzig's formulation. As an application, the model can be used to investigate the dependence of the system on parameter changes and to predict the effect of site-selective mutations on the dynamics.

  14. Theory of electrophoresis: fate of one equation.

    PubMed

    Gas, Bohuslav

    2009-06-01

    Electrophoresis utilizes a difference in movement of charged species in a separation channel or space for their spatial separation. A basic partial differential equation that results from the balance laws of continuous processes in separation sciences is the nonlinear conservation law or the continuity equation. Attempts at its analytical solution in electrophoresis go back to Kohlrausch's days. The present paper (i) reviews derivation of conservation functions from the conservation law as appeared chronologically, (ii) deals with theory of moving boundary equations and, mainly, (iii) presents the linear theory of eigenmobilities. It shows that a basic solution of the linearized continuity equations is a set of traveling waves. In particular cases the continuity equation can have a resonance solution that leads in practice to schizophrenic dispersion of peaks or a chaotic solution, which causes oscillation of electrolyte solutions.

  15. Recursion equations in gauge field theories

    NASA Astrophysics Data System (ADS)

    Migdal, A. A.

    An approximate recursion equation is formulated, describing the scale transformation of the effective action of a gauge field. In two-dimensional space-time the equation becomes exact. In four-dimensional theories it reproduces asymptotic freedom to an accuracy of 30% in the coefficients of the β-function. In the strong-coupling region the β-function remains negative and this results in an asymptotic prison in the infrared region. Possible generalizations and applications to the quark-gluon gauge theory are discussed.

  16. 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.

  17. Field Equations for Space-Time Theory

    NASA Astrophysics Data System (ADS)

    Bejancu, Aurel

    2013-05-01

    In the present paper we obtain, in a covariant form, and in their full generality, the field equations in a relativistic general Kaluza-Klein space. This is done by using the Riemannian horizontal connection defined in [3], and some 4D horizontal tensor fields, as for instance: horizontal Ricci tensor, horizontal Einstein gravitational tensor field, horizontal electromagnetic energy-momentum tensor field, etc. Also, we present some inter-relations between STM theory and brane-world theory. This enables us to introduce in brane theory some electromagnetic potentials constructed by means of the warp function.

  18. Wong's equations in Yang-Mills theory

    NASA Astrophysics Data System (ADS)

    Storchak, Sergey

    2014-04-01

    Wong's equations for the finite-dimensional dynamical system representing the motion of a scalar particle on a compact Riemannian manifold with a given free isometric smooth action of a compact semi-simple Lie group are derived. The equations obtained are written in terms of dependent coordinates which are typically used in an implicit description of the local dynamics given on the orbit space of the principal fiber bundle. Using these equations, we obtain Wong's equations in a pure Yang-Mills gauge theory with Coulomb gauge fixing. This result is based on the existing analogy between the reduction procedures performed in a finite-dimensional dynamical system and the reduction procedure in Yang-Mills gauge fields.

  19. 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.

  20. 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].

  1. 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)].

  2. Langevin formulation for single-file diffusion

    NASA Astrophysics Data System (ADS)

    Taloni, Alessandro; Lomholt, Michael A.

    2008-11-01

    We introduce a stochastic equation for the microscopic motion of a tagged particle in the single-file model. This equation provides a compact representation of several of the system’s properties such as fluctuation-dissipation and linear-response relations, achieved by means of a diffusion noise approach. Most importantly, the proposed Langevin equation reproduces quantitatively the three temporal regimes and the corresponding time scales: ballistic, diffusive, and subdiffusive.

  3. 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.

  4. 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.

  5. Undular bore theory for the Gardner equation.

    PubMed

    Kamchatnov, A M; Kuo, Y-H; Lin, T-C; Horng, T-L; Gou, S-C; Clift, R; El, G A; Grimshaw, R H J

    2012-09-01

    We develop modulation theory for undular bores (dispersive shock waves) in the framework of the Gardner, or extended Korteweg-de Vries (KdV), equation, which is a generic mathematical model for weakly nonlinear and weakly dispersive wave propagation, when effects of higher order nonlinearity become important. Using a reduced version of the finite-gap integration method we derive the Gardner-Whitham modulation system in a Riemann invariant form and show that it can be mapped onto the well-known modulation system for the Korteweg-de Vries equation. The transformation between the two counterpart modulation systems is, however, not invertible. As a result, the study of the resolution of an initial discontinuity for the Gardner equation reveals a rich phenomenology of solutions which, along with the KdV-type simple undular bores, include nonlinear trigonometric bores, solibores, rarefaction waves, and composite solutions representing various combinations of the above structures. We construct full parametric maps of such solutions for both signs of the cubic nonlinear term in the Gardner equation. Our classification is supported by numerical simulations.

  6. 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…

  7. Analysis of multifrequency langevin composite ultrasonic transducers.

    PubMed

    Lin, Shuyu

    2009-09-01

    The multimode coupled vibration of Langevin composite ultrasonic transducers with conical metal mass of large cross-section is analyzed. The coupled resonance and anti-resonance frequency equations are derived and the effective electromechanical coupling coefficient is analyzed. The effect of the geometrical dimensions on the resonance frequency, the anti-resonance frequency, and the effective electromechanical coupling coefficient is studied. It is illustrated that when the radial dimension is large compared with the longitudinal dimension, the vibration of the Langevin transducer becomes a multifrequency multimode coupled vibration. Numerical methods are used to simulate the coupled vibration; the simulated results are in good agreement with those from the analytical results. Some Langevin transducers of large cross-section are designed and manufactured and their resonance frequencies are measured. It can be seen that the resonance frequencies obtained from the coupled resonance frequency equations are in good agreement with the measured results. It is expected that by properly choosing the dimensions, multifrequency Langevin transducers can be designed and used in ultrasonic cleaning, ultrasonic sonochemistry, and other applications.

  8. Nucleation theory using equations of state

    NASA Astrophysics Data System (ADS)

    Obeidat, Abdalla A.

    Various equations of state (EOS) have been used with the most general Gibbsian form (P-form) of classical nucleation theory ( CNT) to see if any improvement could be realized in predicted rates for vapor-to-liquid nucleation. The standard or S-form of CNT relies on the assumption of an incompressible liquid droplet. With the use of realistic EOSs, this assumption is no longer needed. The P-form results for water and heavy water were made using the highly accurate IAPWS-95 EOS and the CREOS. The P-form successfully predicted the temperature (T) supersaturation (S ) dependence of the nucleation rate, although the absolute value was in error by roughly a factor of 100. The results for methanol and ethanol using a less accurate CPHB EOS showed little improvement over the S-form results. Gradient theory (GT), a form of density functional theory (DFT), was applied to water and alcohols using the CPHB EOS. The water results showed an improved T dependence, but the S dependence was slightly poorer compared to the S-form of CNT. The methanol and ethanol results were improved by several orders of magnitude in the predicted rates. GT and P-form CNT were also found to be in good agreement with a single high T molecular dynamics rate for TIP4P water. The P-form of binary nucleation theory was studied for a fictitious water-ethanol system whose properties were generated from DFT and a mean-field EOS for a hard sphere Yukawa fluid. The P-form was not successful in removing the unphysical behavior predicted by binary CNT in its simplest form. The DFT results were greatly superior to all forms of classical theory.

  9. A new algorithm of Langevin simulation and its application to the SU(2) and SU(3) lattice gauge

    NASA Astrophysics Data System (ADS)

    Nakajima, Hideo; Furui, Sadataka

    1998-04-01

    The 2nd order Runge-Kutta scheme Langevin simulation of unquenched QCD in pseudofermion method derived from our general theory shows a behaviour as a function of the Langevin step t better than the Fukugita, Oyanagi, Ukawa's scheme.

  10. An integral equation arising in two group neutron transport theory

    NASA Astrophysics Data System (ADS)

    Cassell, J. S.; Williams, M. M. R.

    2003-07-01

    An integral equation describing the fuel distribution necessary to maintain a flat flux in a nuclear reactor in two group transport theory is reduced to the solution of a singular integral equation. The formalism developed enables the physical aspects of the problem to be better understood and its relationship with the corresponding diffusion theory model is highlighted. The integral equation is solved by reducing it to a non-singular Fredholm equation which is then evaluated numerically.

  11. 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

  12. 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.

  13. Paul Langevin's 1908 paper ``On the Theory of Brownian Motion'' [``Sur la théorie du mouvement brownien,'' C. R. Acad. Sci. (Paris) 146, 530-533 (1908)

    NASA Astrophysics Data System (ADS)

    Lemons, Don S.; Gythiel, Anthony

    1997-11-01

    We present a translation of Paul Langevin's landmark paper. In it Langevin successfully applied Newtonian dynamics to a Brownian particle and so invented an analytical approach to random processes which has remained useful to this day.

  14. 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 ...

  15. 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…

  16. Applications of Langevin and Molecular Dynamics methods

    NASA Astrophysics Data System (ADS)

    Lomdahl, P. S.

    Computer simulation of complex nonlinear and disordered phenomena from materials science is rapidly becoming an active and new area serving as a guide for experiments and for testing of theoretical concepts. This is especially true when novel massively parallel computer systems and techniques are used on these problems. In particular the Langevin dynamics simulation technique has proven useful in situations where the time evolution of a system in contact with a heat bath is to be studied. The traditional way to study systems in contact with a heat bath has been via the Monte Carlo method. While this method has indeed been used successfully in many applications, it has difficulty addressing true dynamical questions. Large systems of coupled stochastic ODE's (or Langevin equations) are commonly the end result of a theoretical description of higher dimensional nonlinear systems in contact with a heat bath. The coupling is often local in nature, because it reflects local interactions formulated on a lattice, the lattice for example represents the underlying discreteness of a substrate of atoms or discrete k-values in Fourier space. The fundamental unit of parallelism thus has a direct analog in the physical system the authors are interested in. In these lecture notes the authors illustrate the use of Langevin stochastic simulation techniques on a number of nonlinear problems from materials science and condensed matter physics that have attracted attention in recent years. First, the authors review the idea behind the fluctuation-dissipation theorem which forms that basis for the numerical Langevin stochastic simulation scheme. The authors then show applications of the technique to various problems from condensed matter and materials science.

  17. 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…

  18. Filtration theory using computer simulations

    SciTech Connect

    Bergman, W.; Corey, I.

    1997-08-01

    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. 5 refs., 11 figs.

  19. Dirac's equation and the nature of quantum field theory

    NASA Astrophysics Data System (ADS)

    Plotnitsky, Arkady

    2012-11-01

    This paper re-examines the key aspects of Dirac's derivation of his relativistic equation for the electron in order advance our understanding of the nature of quantum field theory. Dirac's derivation, the paper argues, follows the key principles behind Heisenberg's discovery of quantum mechanics, which, the paper also argues, transformed the nature of both theoretical and experimental physics vis-à-vis classical physics and relativity. However, the limit theory (a crucial consideration for both Dirac and Heisenberg) in the case of Dirac's theory was quantum mechanics, specifically, Schrödinger's equation, while in the case of quantum mechanics, in Heisenberg's version, the limit theory was classical mechanics. Dirac had to find a new equation, Dirac's equation, along with a new type of quantum variables, while Heisenberg, to find new theory, was able to use the equations of classical physics, applied to different, quantum-mechanical variables. In this respect, Dirac's task was more similar to that of Schrödinger in his work on his version of quantum mechanics. Dirac's equation reflects a more complex character of quantum electrodynamics or quantum field theory in general and of the corresponding (high-energy) experimental quantum physics vis-à-vis that of quantum mechanics and the (low-energy) experimental quantum physics. The final section examines this greater complexity and its implications for fundamental physics.

  20. Scattering Theory for Lindblad Master Equations

    NASA Astrophysics Data System (ADS)

    Falconi, Marco; Faupin, Jérémy; Fröhlich, Jürg; Schubnel, Baptiste

    2017-03-01

    We study scattering theory for a quantum-mechanical system consisting of a particle scattered off a dynamical target that occupies a compact region in position space. After taking a trace over the degrees of freedom of the target, the dynamics of the particle is generated by a Lindbladian acting on the space of trace-class operators. We study scattering theory for a general class of Lindbladians with bounded interaction terms. First, we consider models where a particle approaching the target is always re-emitted by the target. Then we study models where the particle may be captured by the target. An important ingredient of our analysis is a scattering theory for dissipative operators on Hilbert space.

  1. Langevin simulation of scalar fields: Additive and multiplicative noises and lattice renormalization

    NASA Astrophysics Data System (ADS)

    Cassol-Seewald, N. C.; Farias, R. L. S.; Fraga, E. S.; Krein, G.; Ramos, Rudnei O.

    2012-08-01

    We consider the Langevin lattice dynamics for a spontaneously broken λϕ4 scalar field theory where both additive and multiplicative noise terms are incorporated. The lattice renormalization for the corresponding stochastic Ginzburg-Landau-Langevin and the subtleties related to the multiplicative noise are investigated.

  2. Phase integral theory, coupled wave equations, and mode conversion.

    PubMed

    Littlejohn, Robert G.; Flynn, William G.

    1992-01-01

    Phase integral or WKB theory is applied to multicomponent wave equations, i.e., wave equations in which the wave field is a vector, spinor, or tensor of some kind. Specific examples of physical interest often have special features that simplify their analysis, when compared with the general theory. The case of coupled channel equations in atomic or molecular scattering theory in the Born-Oppenheimer approximation is examined in this context. The problem of mode conversion, also called surface jumping or Landau-Zener-Stuckelberg transitions, is examined in the multidimensional case, and cast into normal form. The group theoretical principles of the normal form transformation are laid out, and shown to involve both the Lorentz group and the symplectic group.

  3. 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.

  4. Scaling analysis of Langevin-type equations

    NASA Astrophysics Data System (ADS)

    Hanfei; Ma, Benkun

    1993-05-01

    The approach of scaling behavior of open dissipative systems, which was proposed by Hentschel and Family [Phys. Rev. Lett. 66, 1982 (1991)], is developed to analyze several models. The results show there are two scaling regions, a strong-coupling region and a weak-coupling region, in each model. The dynamic renormalization-group results are exactly the same as the results in the weak-coupling region. The scaling exponents in the strong-coupling region and the crossover behavior are also discussed.

  5. 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.

  6. Dynamics with the effective adiabatic theory: The Bloch equations

    NASA Astrophysics Data System (ADS)

    Carmeli, Benny; Chandler, David

    1988-07-01

    This paper extends our earlier work on the effective adiabatic theory [J. Chem. Phys. 82, 3400 (1985)] to study relaxation of a two-level system coupled to a Gaussian dissipative bath—the spin-boson problem. Bloch equations are derived which, under the limited circumstances described herein, treat the role of bath fluctuations omitted in the equilibrium effective adiabatic reference system. Applications to the Lorentzian dissipative bath show that the theory agrees closely with numerical simulation results. Application to an Ohmic bath shows that the theory is in agreement with currently accepted results concerned with the problem of macroscopic quantum coherence.

  7. State-relevant Maxwell's equation from Kaluza-Klein theory

    SciTech Connect

    Luan Jing; Ma Yongge; Ma Boqiang

    2007-11-15

    We study a five-dimensional perfect fluid coupled with Kaluza-Klein gravity. By dimensional reduction, a modified form of Maxwell's equation is obtained, which is relevant to the equation of state of the source. Since the relativistic magnetohydrodynamics and the three-dimensional formulation are widely used to study space matter, we derive the modified Maxwell's equations and relativistic magnetohydrodynamics in 3+1 form. We then take an ideal Fermi gas as an example to study the modified effect, which can be visible under high-density or high-energy conditions, while the traditional Maxwell's equation can be regarded as a result in the low density and low temperature limit. We also indicate the possibility to test the state-relevant effect of Kaluza-Klein theory in a telluric laboratory.

  8. Multiphase aluminum equations of state via density functional theory

    NASA Astrophysics Data System (ADS)

    Sjostrom, Travis; Crockett, Scott; Rudin, Sven

    2016-10-01

    We have performed density functional theory (DFT) based calculations for aluminum in extreme conditions of both pressure and temperature, up to five times compressed ambient density, and over 1 000 000 K in temperature. In order to cover such a domain, DFT methods including phonon calculations, quantum molecular dynamics, and orbital-free DFT are employed. The results are then used to construct a SESAME equation of state for the aluminum 1100 alloy, encompassing the fcc, hcp, and bcc solid phases as well as the liquid regime. We provide extensive comparison with experiment, and based on this we also provide a slightly modified equation of state for the aluminum 6061 alloy.

  9. Free energies from integral equation theories: enforcing path independence.

    PubMed

    Kast, Stefan M

    2003-04-01

    A variational formalism is constructed for deriving the chemical potential and the Helmholtz free energy in various statistical-mechanical integral equation theories of fluids. Nonzero bridge functions extending the scope of the theories beyond the hypernetted chain approximation can be classified as to whether or not they imply path dependence of the free energy. Classes of bridge functions free of the path dependence problem are derived, based on which a route is devised toward direct computation of free energies from the simulation of a single state.

  10. Kinetic theory of flocking: Derivation of hydrodynamic equations

    NASA Astrophysics Data System (ADS)

    Ihle, Thomas

    2011-03-01

    It is shown how to explicitly coarse-grain the microscopic dynamics of the rule-based Vicsek model for self-propelled agents. The hydrodynamic equations are derived by means of an Enskog-type kinetic theory. Expressions for all transport coefficients are given. The transition from a disordered to a flocking state, which at large particle speeds appears to be a fluctuation-induced first-order phase transition, is studied numerically and analytically.

  11. 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.

  12. NONLINEAR LANGEVIN MODEL WITH PRODUCT STOCHASTICITY FOR BIOLOGICAL NETWORKS: THE CASE OF THE SCHNAKENBERG MODEL

    PubMed Central

    Cao, Youfang; Liang, Jie

    2016-01-01

    Langevin equation is widely used to study the stochastic effects in molecular networks, as it often approximates well the underlying chemical master equation. However, frequently it is not clear when such an approximation is applicable and when it breaks down. This paper studies the simple Schnakenberg model consisting of three reversible reactions and two molecular species whose concentrations vary. To reduce the residual errors from the conventional formulation of the Langevin equation, the authors propose to explicitly model the effective coupling between macroscopic concentrations of different molecular species. The results show that this formulation is effective in correcting residual errors from the original uncoupled Langevin equation and can approximate the underlying chemical master equation very accurately.

  13. Does the complex Langevin method give unbiased results?

    NASA Astrophysics Data System (ADS)

    Salcedo, L. L.

    2016-12-01

    We investigate whether the stationary solution of the Fokker-Planck equation of the complex Langevin algorithm reproduces the correct expectation values. When the complex Langevin algorithm for an action S (x ) is convergent, it produces an equivalent complex probability distribution P (x ) which ideally would coincide with e-S (x ). We show that the projected Fokker-Planck equation fulfilled by P (x ) may contain an anomalous term whose form is made explicit. Such a term spoils the relation P (x )=e-S (x ), introducing a bias in the expectation values. Through the analysis of several periodic and nonperiodic one-dimensional problems, using either exact or numerical solutions of the Fokker-Planck equation on the complex plane, it is shown that the anomaly is present quite generally. In fact, an anomaly is expected whenever the Langevin walker needs only a finite time to go to infinity and come back, and this is the case for typical actions. We conjecture that the anomaly is the rule rather than the exception in the one-dimensional case; however, this could change as the number of variables involved increases.

  14. Master equations and the theory of stochastic path integrals.

    PubMed

    Weber, Markus F; Frey, Erwin

    2017-04-01

    expanding the forward and the backward path integrals around stationary paths, we then discuss and extend a recent method for the computation of rare event probabilities. Besides, we also derive path integral representations for processes with continuous state spaces whose forward and backward master equations admit Kramers-Moyal expansions. A truncation of the backward expansion at the level of a diffusion approximation recovers a classic path integral representation of the (backward) Fokker-Planck equation. One can rewrite this path integral in terms of an Onsager-Machlup function and, for purely diffusive Brownian motion, it simplifies to the path integral of Wiener. To make this review accessible to a broad community, we have used the language of probability theory rather than quantum (field) theory and do not assume any knowledge of the latter. The probabilistic structures underpinning various technical concepts, such as coherent states, the Doi-shift, and normal-ordered observables, are thereby made explicit.

  15. Master equations and the theory of stochastic path integrals

    NASA Astrophysics Data System (ADS)

    Weber, Markus F.; Frey, Erwin

    2017-04-01

    from them. Upon expanding the forward and the backward path integrals around stationary paths, we then discuss and extend a recent method for the computation of rare event probabilities. Besides, we also derive path integral representations for processes with continuous state spaces whose forward and backward master equations admit Kramers–Moyal expansions. A truncation of the backward expansion at the level of a diffusion approximation recovers a classic path integral representation of the (backward) Fokker–Planck equation. One can rewrite this path integral in terms of an Onsager–Machlup function and, for purely diffusive Brownian motion, it simplifies to the path integral of Wiener. To make this review accessible to a broad community, we have used the language of probability theory rather than quantum (field) theory and do not assume any knowledge of the latter. The probabilistic structures underpinning various technical concepts, such as coherent states, the Doi-shift, and normal-ordered observables, are thereby made explicit.

  16. 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.

  17. 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.

  18. Applications of Generalizability Theory and Their Relations to Classical Test Theory and Structural Equation Modeling.

    PubMed

    Vispoel, Walter P; Morris, Carrie A; Kilinc, Murat

    2017-01-23

    Although widely recognized as a comprehensive framework for representing score reliability, generalizability theory (G-theory), despite its potential benefits, has been used sparingly in reporting of results for measures of individual differences. In this article, we highlight many valuable ways that G-theory can be used to quantify, evaluate, and improve psychometric properties of scores. Our illustrations encompass assessment of overall reliability, percentages of score variation accounted for by individual sources of measurement error, dependability of cut-scores for decision making, estimation of reliability and dependability for changes made to measurement procedures, disattenuation of validity coefficients for measurement error, and linkages of G-theory with classical test theory and structural equation modeling. We also identify computer packages for performing G-theory analyses, most of which can be obtained free of charge, and describe how they compare with regard to data input requirements, ease of use, complexity of designs supported, and output produced. (PsycINFO Database Record

  19. 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.

  20. Linear response theory for open systems: Quantum master equation approach

    NASA Astrophysics Data System (ADS)

    Ban, Masashi; Kitajima, Sachiko; Arimitsu, Toshihico; Shibata, Fumiaki

    2017-02-01

    A linear response theory for open quantum systems is formulated by means of the time-local and time-nonlocal quantum master equations, where a relevant quantum system interacts with a thermal reservoir as well as with an external classical field. A linear response function that characterizes how a relaxation process deviates from its intrinsic process by a weak external field is obtained by extracting the linear terms with respect to the external field from the quantum master equation. It consists of four parts. One represents the linear response of a quantum system when system-reservoir correlation at an initial time and correlation between reservoir states at different times are neglected. The others are correction terms due to these effects. The linear response function is compared with the Kubo formula in the usual linear response theory. To investigate the properties of the linear response of an open quantum system, an exactly solvable model for a stochastic dephasing of a two-level system is examined. Furthermore, the method for deriving the linear response function is applied for calculating two-time correlation functions of open quantum systems. It is shown that the quantum regression theorem is not valid for open quantum systems unless their reduced time evolution is Markovian.

  1. 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.

  2. A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat.

    PubMed

    Liu, Jian; Li, Dezhang; Liu, Xinzijian

    2016-07-14

    We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is employed for demonstration. The optimum friction coefficients for the staging modes in the free particle limit are used for all systems. In comparison to the path integral Langevin equation thermostat, the new algorithm exploits a different order of splitting for the phase space propagator associated to the Langevin equation. While the error analysis is made for both algorithms, they are also employed in the PIMD simulations of three realistic systems (the H2O molecule, liquid para-hydrogen, and liquid water) for comparison. It is shown that the new thermostat increases the time interval of PIMD by a factor of 4-6 or more for achieving the same accuracy. In addition, the supplementary material shows the error analysis made for the algorithms when the normal-mode transformation of path integral beads is used.

  3. A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat

    NASA Astrophysics Data System (ADS)

    Liu, Jian; Li, Dezhang; Liu, Xinzijian

    2016-07-01

    We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is employed for demonstration. The optimum friction coefficients for the staging modes in the free particle limit are used for all systems. In comparison to the path integral Langevin equation thermostat, the new algorithm exploits a different order of splitting for the phase space propagator associated to the Langevin equation. While the error analysis is made for both algorithms, they are also employed in the PIMD simulations of three realistic systems (the H2O molecule, liquid para-hydrogen, and liquid water) for comparison. It is shown that the new thermostat increases the time interval of PIMD by a factor of 4-6 or more for achieving the same accuracy. In addition, the supplementary material shows the error analysis made for the algorithms when the normal-mode transformation of path integral beads is used.

  4. 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.

  5. Lattice-Boltzmann-Langevin simulations of binary mixtures.

    PubMed

    Thampi, Sumesh P; Pagonabarraga, Ignacio; Adhikari, R

    2011-10-01

    We report a hybrid numerical method for the solution of the Model H fluctuating hydrodynamic equations for binary mixtures. The momentum conservation equations with Landau-Lifshitz stresses are solved using the fluctuating lattice Boltzmann equation while the order parameter conservation equation with Langevin fluxes is solved using stochastic method of lines. Two methods, based on finite difference and finite volume, are proposed for spatial discretization of the order parameter equation. Special care is taken to ensure that the fluctuation-dissipation theorem is maintained at the lattice level in both cases. The methods are benchmarked by comparing static and dynamic correlations and excellent agreement is found between analytical and numerical results. The Galilean invariance of the model is tested and found to be satisfactory. Thermally induced capillary fluctuations of the interface are captured accurately, indicating that the model can be used to study nonlinear fluctuations.

  6. The Interface Between Theory and Data in Structural Equation Models

    USGS Publications Warehouse

    Grace, James B.; Bollen, Kenneth A.

    2006-01-01

    Structural equation modeling (SEM) holds the promise of providing natural scientists the capacity to evaluate complex multivariate hypotheses about ecological systems. Building on its predecessors, path analysis and factor analysis, SEM allows for the incorporation of both observed and unobserved (latent) variables into theoretically based probabilistic models. In this paper we discuss the interface between theory and data in SEM and the use of an additional variable type, the composite, for representing general concepts. In simple terms, composite variables specify the influences of collections of other variables and can be helpful in modeling general relationships of the sort commonly of interest to ecologists. While long recognized as a potentially important element of SEM, composite variables have received very limited use, in part because of a lack of theoretical consideration, but also because of difficulties that arise in parameter estimation when using conventional solution procedures. In this paper we present a framework for discussing composites and demonstrate how the use of partially reduced form models can help to overcome some of the parameter estimation and evaluation problems associated with models containing composites. Diagnostic procedures for evaluating the most appropriate and effective use of composites are illustrated with an example from the ecological literature. It is argued that an ability to incorporate composite variables into structural equation models may be particularly valuable in the study of natural systems, where concepts are frequently multifaceted and the influences of suites of variables are often of interest.

  7. OPTIMAL CONTROL THEORY APPLIED TO SYSTEMS DESCRIBED BY PARTIAL DIFFERENTIAL EQUATIONS. VOL. 1 OF FINAL REPORT.

    DTIC Science & Technology

    control theory to systems described by partial differential equations. The intent is not to advance the theory of partial differential equations per se. Thus all considerations will be restricted to the more familiar equations of the type which often occur in mathematical physics. Specifically, the distributed parameter systems under consideration are represented by a set of field

  8. Theory of excluded volume equation of state: higher approximations and new generation of equations of state for entire density range.

    PubMed

    Rusanov, Anatoly I

    2004-07-22

    A novel theory of an equation of state based on excluded volume and formulated in two preceding papers for gases and gaseous mixtures is extended to the entire density range by considering higher (beginning from the third) approximations of the theory. The algorithm of constructing higher approximations is elaborated. Equations of state are deduced using the requirement of maximum simplicity and contain a single free parameter to be chosen by reason of convenience or simplicity or to be used as a fitting parameter with respect to the computer simulation database. In this way, precise equations of state are derived for the hard-sphere fluid in the entire density range. On the side, the theory reproduces most known earlier equations of state for hard spheres and determines their place in the hierarchy of approximations. Equations of state for van der Waals fluids are also presented, and their critical parameters are estimated.

  9. Langevin Dynamics with Space-Time Periodic Nonequilibrium Forcing

    NASA Astrophysics Data System (ADS)

    Joubaud, R.; Pavliotis, G. A.; Stoltz, G.

    2015-01-01

    We present results on the ballistic and diffusive behavior of the Langevin dynamics in a periodic potential that is driven away from equilibrium by a space-time periodic driving force, extending some of the results obtained by Collet and Martinez in (J Math Biol, 56(6):765-792 2008). In the hyperbolic scaling, a nontrivial average velocity can be observed even if the external forcing vanishes in average. More surprisingly, an average velocity in the direction opposite to the forcing may develop at the linear response level—a phenomenon called negative mobility. The diffusive limit of the non-equilibrium Langevin dynamics is also studied using the general methodology of central limit theorems for additive functionals of Markov processes. To apply this methodology, which is based on the study of appropriate Poisson equations, we extend recent results on pointwise estimates of the resolvent of the generator associated with the Langevin dynamics. Our theoretical results are illustrated by numerical simulations of a two-dimensional system.

  10. The derivation and approximation of coarse-grained dynamics from Langevin dynamics

    NASA Astrophysics Data System (ADS)

    Ma, Lina; Li, Xiantao; Liu, Chun

    2016-11-01

    We present a derivation of a coarse-grained description, in the form of a generalized Langevin equation, from the Langevin dynamics model that describes the dynamics of bio-molecules. The focus is placed on the form of the memory kernel function, the colored noise, and the second fluctuation-dissipation theorem that connects them. Also presented is a hierarchy of approximations for the memory and random noise terms, using rational approximations in the Laplace domain. These approximations offer increasing accuracy. More importantly, they eliminate the need to evaluate the integral associated with the memory term at each time step. Direct sampling of the colored noise can also be avoided within this framework. Therefore, the numerical implementation of the generalized Langevin equation is much more efficient.

  11. 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.

  12. Langevin thermostat for rigid body dynamics.

    PubMed

    Davidchack, Ruslan L; Handel, Richard; Tretyakov, M V

    2009-06-21

    We present a new method for isothermal rigid body simulations using the quaternion representation and Langevin dynamics. It can be combined with the traditional Langevin or gradient (Brownian) dynamics for the translational degrees of freedom to correctly sample the canonical distribution in a simulation of rigid molecules. We propose simple, quasisymplectic second-order numerical integrators and test their performance on the TIP4P model of water. We also investigate the optimal choice of thermostat parameters.

  13. Fluctuation theorems for total entropy production in generalized Langevin systems

    NASA Astrophysics Data System (ADS)

    Ghosh, Bappa; Chaudhury, Srabanti

    2017-01-01

    The validity of the fluctuation theorems for total entropy production of a colloidal particle embedded in a non-Markovian heat bath driven by a time-dependent force in a harmonic potential is probed here. The dynamics of the system is modeled by the generalized Langevin equation with colored noise. The distribution function of the total entropy production is calculated and the detailed fluctuation theorem contains a renormalized temperature term which arises due to the non-Markovian characteristics of the thermal bath.

  14. Modern integral equation techniques for quantum reactive scattering theory

    SciTech Connect

    Auerbach, Scott Michael

    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+H2 → H2/DH + H reaction, and use the time independent integral equation technique in quantum reactive scattering theory. We examine the sensitivity of H+H2 state resolved integral cross sections σ{sub v'j',vj}(E) for the transitions (v = 0,j = 0) to (v'} = 1,j' = 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.

  15. 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.

  16. HEREDITARY DEPENDENCE IN THE THEORY OF DIFFERENTIAL EQUATIONS. PART I,

    DTIC Science & Technology

    A general class of differential equations with hereditary dependence is introduced which includes most equations of hereditary type encountered in...of solutions and dependence on initial data and parameters will be considered herein.

  17. HEREDITARY DEPENDENCE IN THE THEORY OF DIFFERENTIAL EQUATIONS, PART II,

    DTIC Science & Technology

    A general class of differential equations with hereditary dependence is introduced which includes most equations of hereditary type encountered in...uniqueness of solutions and dependence on initial data and parameters are considered.

  18. Relation between the Rayleigh equation in diffraction theory and the equation based on Green's formula

    NASA Astrophysics Data System (ADS)

    Tatarskii, V. I.

    1995-06-01

    The steps necessary to produce the Rayleigh equation that is based on the Rayleigh hypothesis from the equation that is based on the Green's formula are shown. First a definition is given for the scattering amplitude that is true not only in the far zone of diffraction but also near the scattering surface. With this definition the Rayleigh equation coincides with the rigorous equation for the surface secondary sources that is based on Green's formula. The Rayleigh hypothesis is equivalent to substituting the far-zone expression of the scattering amplitude into this rigorous equation. In this case it turns out to be the equation not for the sources but directly for the scattering amplitude, which is the main advantage of this method. For comparing the Rayleigh equation with the initial rigorous equation, the Rayleigh equation is represented in terms of secondary sources. The kernel of this equation contains an integral that converges for positive and diverges for negative values of some parameter. It is shown that if we regularize this integral, defining it for the negative values of this parameter as an analytical continuation from the domain of positive values, this kernel becomes equal to the kernel of the initial rigorous equation. It follows that the formal perturbation series for the scattering amplitude obtained from the Rayleigh equation and from Green's equation always coincide. This means that convergence of the perturbation series is a sufficient condition

  19. 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.

  20. Solution to the nonlinear field equations of ten dimensional supersymmetric Yang-Mills theory

    NASA Astrophysics Data System (ADS)

    Mafra, Carlos R.; Schlotterer, Oliver

    2015-09-01

    In this paper, we present a formal solution to the nonlinear field equations of ten-dimensional super Yang-Mills theory. It is assembled from products of linearized superfields which have been introduced as multiparticle superfields in the context of superstring perturbation theory. Their explicit form follows recursively from the conformal field theory description of the gluon multiplet in the pure spinor superstring. Furthermore, superfields of higher-mass dimensions are defined and their equations of motion are spelled out.

  1. 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.

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

    SciTech Connect

    Cuesta, Vladimir; Montesinos, Merced

    2007-11-15

    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 T{sup I} and R{sub J}{sup I}. 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.

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

    SciTech Connect

    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 Møller-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.

  4. 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.

  5. 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.

  6. 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

  7. Theory of Stochastic Schrödinger Equation in Complex Vector Space

    NASA Astrophysics Data System (ADS)

    Muralidhar, Kundeti

    2017-03-01

    A generalized Schrödinger equation containing correction terms to classical kinetic energy, has been derived in the complex vector space by considering an extended particle structure in stochastic electrodynamics with spin. The correction terms are obtained by considering the internal complex structure of the particle which is a consequence of stochastic average of particle oscillations in the zeropoint field. Hence, the generalised Schrödinger equation may be called stochastic Schrödinger equation. It is found that the second order correction terms are similar to corresponding relativistic corrections. When higher order correction terms are neglected, the stochastic Schrödinger equation reduces to normal Schrödinger equation. It is found that the Schrödinger equation contains an internal structure in disguise and that can be revealed in the form of internal kinetic energy. The internal kinetic energy is found to be equal to the quantum potential obtained in the Madelung fluid theory or Bohm statistical theory. In the rest frame of the particle, the stochastic Schrödinger equation reduces to a Dirac type equation and its Lorentz boost gives the Dirac equation. Finally, the relativistic Klein-Gordon equation is derived by squaring the stochastic Schrödinger equation. The theory elucidates a logical understanding of classical approach to quantum mechanical foundations.

  8. Generalized Lorentz-Dirac equation for a strongly coupled gauge theory.

    PubMed

    Chernicoff, Mariano; García, J Antonio; Güijosa, Alberto

    2009-06-19

    We derive a semiclassical equation of motion for a "composite" quark in strongly coupled large-N_{c} N = 4 super Yang-Mills theory, making use of the anti-de Sitter space/conformal field theory correspondence. The resulting nonlinear equation incorporates radiation damping, and reduces to the standard Lorentz-Dirac equation for external forces that are small on the scale of the quark Compton wavelength, but has no self-accelerating or preaccelerating solutions. From this equation one can read off a nonstandard dispersion relation for the quark, as well as a Lorentz-covariant formula for its radiation rate.

  9. 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 Schrödinger, 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.

  10. 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.

  11. Energy spectrum of a Langevin oscillator

    NASA Astrophysics Data System (ADS)

    Mishin, Y.; Hickman, J.

    2016-12-01

    We derive analytical solutions for the autocorrelation and cross-correlation functions of the kinetic, potential, and total energy of a Langevin oscillator. These functions are presented in both the time and frequency domains and validated by independent numerical simulations. The results are applied to address the long-standing issue of temperature fluctuations in canonical systems.

  12. 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.

  13. Eikonal equation of the Lorentz-violating Maxwell theory

    NASA Astrophysics Data System (ADS)

    Xiao, Zhi; Shao, Lijing; Ma, Bo-Qiang

    2010-12-01

    We derive the eikonal equation of light wavefront in the presence of Lorentz invariance violation (LIV) from the photon sector of the standard model extension (SME). The results obtained from the equations of the E and B fields, respectively, are the same. This guarantees the self-consistency of our derivation. We adopt a simple case with only one non-zero LIV parameter as an illustration, from which we find two points. One is that, in analogy with the Hamilton-Jacobi equation, from the eikonal equation, we can derive dispersion relations which are compatible with results obtained from other approaches. The other is that the wavefront velocity is the same as the group velocity, as well as the energy flow velocity. If further we define the signal velocity v s as the front velocity, there always exists a mode with v s >1; hence causality is violated classically. Thus, our method might be useful in the analysis of Lorentz violation in QED in terms of classical causality.

  14. The application of the integral equation theory to study the hydrophobic interaction

    PubMed Central

    Mohorič, Tomaž; Urbic, Tomaz; Hribar-Lee, Barbara

    2014-01-01

    The Wertheim's integral equation theory was tested against newly obtained Monte Carlo computer simulations to describe the potential of mean force between two hydrophobic particles. An excellent agreement was obtained between the theoretical and simulation results. Further, the Wertheim's integral equation theory with polymer Percus-Yevick closure qualitatively correctly (with respect to the experimental data) describes the solvation structure under conditions where the simulation results are difficult to obtain with good enough accuracy. PMID:24437891

  15. LOGTRUE: A Computer Program for Test Equating with Item Response Theory.

    ERIC Educational Resources Information Center

    Phillips, S. E.; Anderson, A. E.

    The LOGTRUE program can be used to obtain a scale of equated raw scores for two tests with parameter estimates on a common item response theory scale. The program derives its name from the method of logistic true score equating described by Lord (1980). The method can be applied to two tests with overlapping items administered to different groups…

  16. 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.

  17. Perturbation Theory For The Landau-Lifshits-Gilbert Equation

    DTIC Science & Technology

    2012-09-01

    presented in the IEEE Transactions in Magnetics publication entitled “Two-Frequency Excitation of a Magnetic Microwire ” and contains ancillary...expansion in powers of the external field. 15. SUBJECT TERMS Ferromagnetic resonance, nonlinear response, magnetic microwires 16. SECURITY...sort used in laboratories or medical equipment are unavailable. 2. The Landau-Lifshits and Landau-Lifshits-Gilbert Equations In order to estimate

  18. Equation-of-motion coupled cluster perturbation theory revisited.

    PubMed

    Eriksen, Janus J; Jørgensen, Poul; Olsen, Jeppe; Gauss, Jürgen

    2014-05-07

    The equation-of-motion coupled cluster (EOM-CC) framework has been used for deriving a novel series of perturbative corrections to the coupled cluster singles and doubles energy that formally converges towards the full configuration interaction energy limit. The series is based on a Møller-Plesset partitioning of the Hamiltonian and thus size extensive at any order in the perturbation, thereby remedying the major deficiency inherent to previous perturbation series based on the EOM-CC ansatz.

  19. Application of integral equation theory to polyolefin liquids and blends

    SciTech Connect

    Curro, J.G.; Weinhold, J.D.

    1997-11-01

    The ability to model the packing of polymers in melts and blends is important in many polymer applications. One significant application is the development of new polymer blends. It would be exceedingly helpful to the materials chemist if molecular modeling could be employed to predict the thermodynamics and phase behavior of hypothetical polymer alloys before embarking on a time consuming and expensive synthesis program. The well known Flory-Huggins theory has been remarkably successful in describing many aspects of polymer mixing from a qualitative point of view. This theory is known, however, to suffer from several deficiencies which can be traceable to the fact that: (1) it is a lattice model requiring both monomer components to have the same volume; and (2) a mean field or random mixing approximation is made which effectively ignores chain connectivity. Because of these limitations the Flory-Huggins theory does not include packing effects and cannot be used to make quantitative molecular engineering calculations. Recently Curro and Schweizer developed a new approach for treating polymer liquids and mixtures which the authors call PRISM theory. This is an extension to polymers of the Reference Interaction Site Model (RISM Theory) developed by Chandler and Andersen to describe the statistical mechanics of small molecule liquids. The PRISM theory is a continuous space description of a polymer liquid, which includes chain connectivity and nonrandom mixing effects in a computationally tractable manner. The primary output from PRISM calculations is the average structure or packing of the amorphous liquid given by the radial distribution function denoted as g(r). This radial distribution function is employed to deduce thermodynamic or structural properties of interest. Here, the authors describe the theoretical approach and demonstrate its application to polyethylene, isotactic polypropylene, syndiotactic polypropylene, and polyisobutylene liquids and blends.

  20. Hitchin’s equations and M-theory phenomenology

    NASA Astrophysics Data System (ADS)

    Pantev, Tony; Wijnholt, Martijn

    2011-07-01

    Phenomenological compactifications of M-theory involve seven-manifolds with G2 holonomy and various singularities. Here we study local geometries with such singularities, by thinking of them as compactifications of 7d supersymmetric Yang-Mills theory on a three-manifold Q3. We give a general discussion of compactifications of 7d Yang-Mills theory in terms of Higgs bundles on Q3. We show that they can be constructed using spectral covers, which are Lagrangian branes with a flat connection in the cotangent bundle T∗Q3. We explain the dictionary with ALE fibrations over Q3 and conjecture that these configurations have G2 holonomy. We further develop tools to study the low energy effective theory of such a model. We show that the naive massless spectrum is corrected by instanton effects. Taking the instanton effects into account, we find that the massless spectrum and many of the interactions can be computed with Morse theoretic methods.

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

    PubMed

    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.

  2. Zwanzig-Mori projection operators and EEG dynamics: deriving a simple equation of motion

    PubMed Central

    Hsu, David; Hsu, Murielle

    2009-01-01

    We present a macroscopic theory of electroencephalogram (EEG) dynamics based on the laws of motion that govern atomic and molecular motion. The theory is an application of Zwanzig-Mori projection operators. The result is a simple equation of motion that has the form of a generalized Langevin equation (GLE), which requires knowledge only of macroscopic properties. The macroscopic properties can be extracted from experimental data by one of two possible variational principles. These variational principles are our principal contribution to the formalism. Potential applications are discussed, including applications to the theory of critical phenomena in the brain, Granger causality and Kalman filters. PACS code: 87.19.lj PMID:19594920

  3. 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.…

  4. 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.

  5. 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.

  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. A description of phase equilibria in nonideal systems with the use of integral equation theory

    NASA Astrophysics Data System (ADS)

    D'Yakonov, S. G.; Klinov, A. V.; D'Yakonov, G. S.

    2009-06-01

    Integral equation theory for partial distribution functions was used to consider a method for calculations of vapor-liquid phase equilibrium conditions in binary Lennard-Jones systems with substantial deviations from the Berthelot-Lorentz mixing rules. Possible sources of errors in pressure and chemical potential values and methods for refining the results were analyzed. The required accuracy of calculations can be reached using two parameters only, one in the closure to the Ornstein-Zernike equation and the other in the equation for the chemical potential. These parameters are determined independently from two thermodynamic equations.

  8. The most general second-order field equations of bi-scalar-tensor theory in four dimensions

    NASA Astrophysics Data System (ADS)

    Ohashi, Seiju; Tanahashi, Norihiro; Kobayashi, Tsutomu; Yamaguchi, Masahide

    2015-07-01

    The Horndeski theory is known as the most general scalar-tensor theory with second-order field equations. In this paper, we explore the bi-scalar extension of the Horndeski theory. Following Horndeski's approach, we determine all the possible terms appearing in the second-order field equations of the bi-scalar-tensor theory. We compare the field equations with those of the generalized multi-Galileons, and confirm that our theory contains new terms that are not included in the latter theory. We also discuss the construction of the Lagrangian leading to our most general field equations.

  9. Supplementary analyses regarding Langevin, Langevin, and Curnoe's (2007) findings on fraternal birth order in homosexual men.

    PubMed

    Blanchard, Ray

    2007-08-01

    A recent article by Langevin, Langevin, and Curnoe (2007) reported mixed results regarding the fraternal birth order effect, that is, the repeatedly observed finding that older brothers correlate with homosexuality in later-born males. Using a fraternal birth order index computed as older brothers minus younger brothers, Langevin et al. found that the "homoerotic" probands were born later among their brothers than were the "heteroerotic" probands in their full sample (N = 1194) and in their subsample over age 19 (N = 1122), but not in their subsample over age 31 (N = 698) or in their subsample with mothers over age 46 at the proband's birth (N = 727). The present writer concluded that the results obtained with the larger samples are more reliable, based on analyses demonstrating that (1) the larger samples are unlikely to be seriously affected by incomplete sibships, and (2) the smaller samples have poor statistical power. A separate analysis, based on an approximate reconstruction of Langevin et al.'s raw data, indicated that their heteroerotic probands reported a ratio of 104 older brothers per 100 older sisters, which is close to the normative population value of 106, whereas their homoerotic probands reported a ratio of 137, indicating a statistically significant excess of older brothers. These results suggest that Langevin et al.'s data showed significant evidence of a fraternal birth order effect and that their data were consistent with previous studies of this phenomenon.

  10. 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.

  11. Langevin-Poisson-EQT: A dipolar solvent based quasi-continuum approach for electric double layers

    NASA Astrophysics Data System (ADS)

    Mashayak, S. Y.; Aluru, N. R.

    2017-01-01

    Water is a highly polar solvent. As a result, electrostatic interactions of interfacial water molecules play a dominant role in determining the distribution of ions in electric double layers (EDLs). Near a surface, an inhomogeneous and anisotropic arrangement of water molecules gives rise to pronounced variations in the electrostatic and hydration energies of ions. Therefore, a detailed description of the structural and dielectric properties of water is important to study EDLs. However, most theoretical models ignore the molecular effects of water and treat water as a background continuum with a uniform dielectric permittivity. Explicit consideration of water polarization and hydration of ions is both theoretically and numerically challenging. In this work, we present an empirical potential-based quasi-continuum theory (EQT) for EDL, which incorporates the polarization and hydration effects of water explicitly. In EQT, water molecules are modeled as Langevin point dipoles and a point dipole based coarse-grained model for water is developed systematically. The space dependence of the dielectric permittivity of water is included in the Poisson equation to compute the electrostatic potential. In addition, to reproduce hydration of ions, ion-water coarse-grained potentials are developed. We demonstrate the EQT framework for EDL by simulating NaCl aqueous electrolyte confined inside slit-like capacitor channels at various ion concentrations and surface charge densities. We show that the ion and water density predictions from EQT agree well with the reference molecular dynamics simulations.

  12. 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.

  13. 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.

  14. 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.

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

    NASA Astrophysics Data System (ADS)

    Marshall, Bennett D.

    2016-04-01

    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.

  16. The notion of error in Langevin dynamics. I. Linear analysis

    NASA Astrophysics Data System (ADS)

    Mishra, Bimal; Schlick, Tamar

    1996-07-01

    The notion of error in practical molecular and Langevin dynamics simulations of large biomolecules is far from understood because of the relatively large value of the timestep used, the short simulation length, and the low-order methods employed. We begin to examine this issue with respect to equilibrium and dynamic time-correlation functions by analyzing the behavior of selected implicit and explicit finite-difference algorithms for the Langevin equation. We derive: local stability criteria for these integrators; analytical expressions for the averages of the potential, kinetic, and total energy; and various limiting cases (e.g., timestep and damping constant approaching zero), for a system of coupled harmonic oscillators. These results are then compared to the corresponding exact solutions for the continuous problem, and their implications to molecular dynamics simulations are discussed. New concepts of practical and theoretical importance are introduced: scheme-dependent perturbative damping and perturbative frequency functions. Interesting differences in the asymptotic behavior among the algorithms become apparent through this analysis, and two symplectic algorithms, ``LIM2'' (implicit) and ``BBK'' (explicit), appear most promising on theoretical grounds. One result of theoretical interest is that for the Langevin/implicit-Euler algorithm (``LI'') there exist timesteps for which there is neither numerical damping nor shift in frequency for a harmonic oscillator. However, this idea is not practical for more complex systems because these special timesteps can account only for one frequency of the system, and a large damping constant is required. We therefore devise a more practical, delay-function approach to remove the artificial damping and frequency perturbation from LI. Indeed, a simple MD implementation for a system of coupled harmonic oscillators demonstrates very satisfactory results in comparison with the velocity-Verlet scheme. We also define a

  17. Spectral equation-of-state theory for dense, partially ionized matter

    NASA Astrophysics Data System (ADS)

    Ritchie, Burke

    2005-07-01

    The Schrödinger equation is solved in time and space to implement a finite-temperature equation-of-state theory for dense, partially ionized matter. The time-dependent calculation generates a spectrum of quantum states. Eigenfunctions are calculated from a knowledge of the spectrum and used to calculate the electronic pressure and energy. Results are given for Be and LiD and compared with results from the INFERNO model [D. A. Liberman, Phys. Rev. B 20, 4981 (1979)].

  18. 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.

  19. Closed-form equation of state for Lennard-Jones molecules based on perturbation theory

    SciTech Connect

    Bokis, C.P.; Donohue, M.D.

    1995-08-17

    A comparison of virial theory and perturbation theory for spherical molecules is presented. A new equation of state is derived. This new model has the exact second virial coefficient behavior, converges to the correct mean-field behavior at high densities, and successfully interpolates between these two limits. This new equation of state is applied to molecules that interact via the Lennard-Jones potential. Comparison is made with computer simulation results for the configurational energy, the compressibility factor, and the second virial coefficient of Lennard-Jones molecules. 25 refs., 7 figs.

  20. Renormalization group equations and matching in a general quantum field theory with kinetic mixing

    NASA Astrophysics Data System (ADS)

    Fonseca, Renato M.; Malinský, Michal; Staub, Florian

    2013-11-01

    We work out a set of simple rules for adopting the two-loop renormalization group equations of a generic gauge field theory given in the seminal works of Machacek and Vaughn to the most general case with an arbitrary number of Abelian gauge factors and comment on the extra subtleties possibly encountered upon matching a set of effective gauge theories in such a framework.

  1. 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.

  2. Efficient Algorithms for Langevin and DPD Dynamics.

    PubMed

    Goga, N; Rzepiela, A J; de Vries, A H; Marrink, S J; Berendsen, H J C

    2012-10-09

    In this article, we present several algorithms for stochastic dynamics, including Langevin dynamics and different variants of Dissipative Particle Dynamics (DPD), applicable to systems with or without constraints. The algorithms are based on the impulsive application of friction and noise, thus avoiding the computational complexity of algorithms that apply continuous friction and noise. Simulation results on thermostat strength and diffusion properties for ideal gas, coarse-grained (MARTINI) water, and constrained atomic (SPC/E) water systems are discussed. We show that the measured thermal relaxation rates agree well with theoretical predictions. The influence of various parameters on the diffusion coefficient is discussed.

  3. Langevin power curve analysis for numerical wind energy converter models with new insights on high frequency power performance

    NASA Astrophysics Data System (ADS)

    Mücke, Tanja A.; Wächter, Matthias; Milan, Patrick; Peinke, Joachim

    2015-11-01

    Based on the Langevin equation it has been proposed to obtain power curves for wind turbines from high frequency data of wind speed measurements u(t) and power output P (t). The two parts of the Langevin approach, power curve and drift field, give a comprehensive description of the conversion dynamic over the whole operating range of the wind turbine. The method deals with high frequent data instead of 10 min means. It is therefore possible to gain a reliable power curve already from a small amount of data per wind speed. Furthermore, the method is able to visualize multiple fixed points, which is e.g. characteristic for the transition from partial to full load or in case the conversion process deviates from the standard procedures. In order to gain a deeper knowledge it is essential that the method works not only for measured data but also for numerical wind turbine models and synthetic wind fields. Here, we characterize the dynamics of a detailed numerical wind turbine model and calculate the Langevin power curve for different data samplings. We show, how to get reliable results from synthetic data and verify the applicability of the method for field measurements with ultra-sonic, cup and Lidar measurements. The independence of the fixed points on site specific turbulence effects is also confirmed with the numerical model. Furthermore, we demonstrate the potential of the Langevin approach to detect failures in the conversion process and thus show the potential of the Langevin approach for a condition monitoring system.

  4. Monte Carlo simulation and self-consistent integral equation theory for polymers in quenched random media.

    PubMed

    Sung, Bong June; Yethiraj, Arun

    2005-08-15

    The conformational properties and static structure of freely jointed hard-sphere chains in matrices composed of stationary hard spheres are studied using Monte Carlo simulations and integral equation theory. The simulations show that the chain size is a nonmonotonic function of the matrix density when the matrix spheres are the same size as the monomers. When the matrix spheres are of the order of the chain size the chain size decreases monotonically with increasing matrix volume fraction. The simulations are used to test the replica-symmetric polymer reference interaction site model (RSP) integral equation theory. When the simulation results for the intramolecular correlation functions are input into the theory, the agreement between theoretical predictions and simulation results for the pair-correlation functions is quantitative only at the highest fluid volume fractions and for small matrix sphere sizes. The RSP theory is also implemented in a self-consistent fashion, i.e., the intramolecular and intermolecular correlation functions are calculated self-consistently by combining a field theory with the integral equations. The theory captures qualitative trends observed in the simulations, such as the nonmonotonic dependence of the chain size on media fraction.

  5. 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.

  6. Investigating Separate and Concurrent Approaches for Item Parameter Drift in 3PL Item Response Theory Equating

    ERIC Educational Resources Information Center

    Arce-Ferrer, Alvaro J.; Bulut, Okan

    2017-01-01

    This study examines separate and concurrent approaches to combine the detection of item parameter drift (IPD) and the estimation of scale transformation coefficients in the context of the common item nonequivalent groups design with the three-parameter item response theory equating. The study uses real and synthetic data sets to compare the two…

  7. 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…

  8. 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.…

  9. 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…

  10. An approximation theory for nonlinear partial differential equations with applications to identification and control

    NASA Technical Reports Server (NTRS)

    Banks, H. T.; Kunisch, K.

    1982-01-01

    Approximation results from linear semigroup theory are used to develop a general framework for convergence of approximation schemes in parameter estimation and optimal control problems for nonlinear partial differential equations. These ideas are used to establish theoretical convergence results for parameter identification using modal (eigenfunction) approximation techniques. Results from numerical investigations of these schemes for both hyperbolic and parabolic systems are given.

  11. 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.

  12. 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.

  13. 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.

  14. Time Step Rescaling Recovers Continuous-Time Dynamical Properties for Discrete-Time Langevin Integration of Nonequilibrium Systems

    PubMed Central

    2015-01-01

    When simulating molecular systems using deterministic equations of motion (e.g., Newtonian dynamics), such equations are generally numerically integrated according to a well-developed set of algorithms that share commonly agreed-upon desirable properties. However, for stochastic equations of motion (e.g., Langevin dynamics), there is still broad disagreement over which integration algorithms are most appropriate. While multiple desiderata have been proposed throughout the literature, consensus on which criteria are important is absent, and no published integration scheme satisfies all desiderata simultaneously. Additional nontrivial complications stem from simulating systems driven out of equilibrium using existing stochastic integration schemes in conjunction with recently developed nonequilibrium fluctuation theorems. Here, we examine a family of discrete time integration schemes for Langevin dynamics, assessing how each member satisfies a variety of desiderata that have been enumerated in prior efforts to construct suitable Langevin integrators. We show that the incorporation of a novel time step rescaling in the deterministic updates of position and velocity can correct a number of dynamical defects in these integrators. Finally, we identify a particular splitting (related to the velocity Verlet discretization) that has essentially universally appropriate properties for the simulation of Langevin dynamics for molecular systems in equilibrium, nonequilibrium, and path sampling contexts. PMID:24555448

  15. Langevin processes, agent models and socio-economic systems

    NASA Astrophysics Data System (ADS)

    Richmond, Peter; Sabatelli, Lorenzo

    2004-05-01

    We review some approaches to the understanding of fluctuations of financial asset prices. Our approach builds on the development of a simple Langevin equation that characterises stochastic processes. This provides a unifying approach that allows first a straightforward description of the early approaches of Bachelier. We generalize the approach to stochastic equations that model interacting agents. The agent models recently advocated by Marsilli and Solomon are motivated. Using a simple change of variable, we show that the peer pressure model of Marsilli and the wealth dynamics model of Solomon are essentially equivalent. The methods are further shown to be consistent with a global free energy functional that invokes an entropy term based on the Boltzmann formula. There follows a brief digression on the Heston model that extends the simple model to one that, in the language of physics, exhibits a temperature this is subject to stochastic fluctuations. Mathematically the model corresponds to a Feller process. Dragulescu and Yakovenko have shown how the model yields some of the stylised features of asset prices. A more recent approach by Michael and Johnson maximised a Tsallis entropy function subject to simple constraints. They obtain a distribution function for financial returns that exhibits power law tails and which can describe the distribution of returns not only over low but also high frequencies (minute by minute) data for the Dow Jones index. We show how this approach can be developed from an agent model, where the simple Langevin process is now conditioned by local rather than global noise. Such local noise may of course be the origin of speculative frenzy or herding in the market place. The approach yields a BBGKY type hierarchy of equations for the system correlation functions. Of especial interest is that the results can be obtained from a new free energy functional similar to that mentioned above except that a Tsallis like entropy term replaces the

  16. Analytical mechanics and field theory: derivation of equations from energy conservation

    NASA Astrophysics Data System (ADS)

    Vinokurov, N. A.

    2014-06-01

    Equations of motion in mechanics and field equations in field theory are conventionally derived using the least action principle. This paper presents a nonvariational derivation of Hamilton's and Lagrange's equations. The derivation starts by specifying the system energy as a function of generalized coordinates and velocities and then introduces generalized momenta in such a way that the energy remains unchanged under variations of any degree of freedom. This immediately leads to Hamilton's equations with an as yet undefined Hamiltonian. The explicit dependence of generalized momenta on the coordinates and velocities is determined by first finding the Lagrangian from the known energy function. We discuss electrodynamics as an illustrative example. The proposed approach provides new insight into the nature of canonical momenta and offers a way to find the Lagrangian from the known energy of the system.

  17. 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%.

  18. Knot invariants and M-theory: Hitchin equations, Chern-Simons actions, and surface operators

    NASA Astrophysics Data System (ADS)

    Dasgupta, Keshav; Errasti Díez, Verónica; Ramadevi, P.; Tatar, Radu

    2017-01-01

    Recently Witten introduced a type IIB brane construction with certain boundary conditions to study knot invariants and Khovanov homology. The essential ingredients used in his work are the topologically twisted N =4 Yang-Mills theory, localization equations and surface operators. In this paper we extend his construction in two possible ways. On one hand we show that a slight modification of Witten's brane construction could lead, using certain well-defined duality transformations, to the model used by Ooguri-Vafa to study knot invariants using gravity duals. On the other hand, we argue that both these constructions, of Witten and of Ooguri-Vafa, lead to two different seven-dimensional manifolds in M-theory from where the topological theories may appear from certain twisting of the G-flux action. The non-Abelian nature of the topological action may also be studied if we take the wrapped M2-brane states in the theory. We discuss explicit constructions of the seven-dimensional manifolds in M-theory, and show that both the localization equations and surface operators appear naturally from the Hamiltonian formalism of the theories. Knots and link invariants are then constructed using M2-brane states in both the models.

  19. 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.

  20. A Second Order Continuum Theory of Fluids - Beyond the Navier-Stokes Equations

    NASA Astrophysics Data System (ADS)

    Paolucci, Samuel

    2016-11-01

    The Navier-Stokes equations have proved very valuable in modeling fluid flows over the last two centuries. However, there are some cases where it has been demonstrated that they do not provide accurate results. In such cases, very large variations in velocity and/or thermal fields occur in the flows. It is recalled that the Navier-Stokes equations result from linear approximations of constitutive quantities. Using continuum mechanics principles, we derive a second order constitutive theory that application of which should provide more accurate results is such cases. One important case is the structure of gas-dynamic shock waves. It has been demonstrated experimentally that the Navier-Stokes formulation yields incorrect shock profiles even at moderate Mach numbers. Current continuum theories, and indeed most statistical mechanics theories, that have been advanced to reconcile such discrepancies have not been fully successful. Thus, application of the second order theory based solely on a continuum formulation provides an excellent test problem. Results of the second-order equations applied to the shock structure are obtained for monatomic and diatomic gases over a large range of Mach numbers and are compared to experimental results.

  1. 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.

  2. 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.

  3. Stochastic thermodynamics for delayed Langevin systems.

    PubMed

    Jiang, Huijun; Xiao, Tiejun; Hou, Zhonghuai

    2011-06-01

    We discuss stochastic thermodynamics (ST) for delayed Langevin systems in this paper. By using the general principles of ST, the first-law-like energy balance and trajectory-dependent entropy s(t) can be well defined in a way that is similar to that in a system without delay. Because the presence of time delay brings an additional entropy flux into the system, the conventional second law (Δs(tot))≥0 no longer holds true, where Δs(tot) denotes the total entropy change along a stochastic path and (·) stands for the average over the path ensemble. With the help of a Fokker-Planck description, we introduce a delay-averaged trajectory-dependent dissipation functional η[χ(t)] which involves the work done by a delay-averaged force F(x,t) along the path χ(t) and equals the medium entropy change Δs(m)[x(t)] in the absence of delay. We show that the total dissipation functional R=Δs+η, where Δs denotes the system entropy change along a path, obeys (R)≥0, which could be viewed as the second law in the delayed system. In addition, the integral fluctuation theorem (e(-R))=1 also holds true. We apply these concepts to a linear Langevin system with time delay and periodic external force. Numerical results demonstrate that the total entropy change (Δs(tot)) could indeed be negative when the delay feedback is positive. By using an inversing-mapping approach, we are able to obtain the delay-averaged force F(x,t) from the stationary distribution and then calculate the functional R as well as its distribution. The second law (R)≥0 and the fluctuation theorem are successfully validated.

  4. Extension of the Neoclassical Theory of Capillarity to Advanced Cubic Equations of State

    NASA Astrophysics Data System (ADS)

    Wemhoff, Aaron P.

    2010-02-01

    The neoclassical Redlich-Kwong (RK) theory of capillarity is extended to the Soave-Redlich-Kwong (SRK) and Peng-Robinson (PR) equations of state. Use of the SRK and PR fluid models results in poorer predictions of interfacial tension compared to the RK model because the RK overpredicts vapor densities to a greater extent than SRK or PR, reducing the corresponding RK interfacial tension predictions to be in better agreement with accepted values. The limits of the theory applied to cubic equations are reached by proposing modified SRK and PR fluid models based on a known interfacial tension datum and knowledge of the fluid molecular structure. These modified fluid models provide improved accuracy in interfacial tension predictions of 6% (SRK) and 10% (PR) for the fluid set in this study when compared to applying the RK model (17%). These modified fluid models also provide improved predictions of bulk liquid density, but sacrifice accuracy in pressure and vapor density predictions.

  5. 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.

  6. 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.

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

    PubMed

    Liao, David; Tlsty, Thea D

    2014-08-06

    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.

  8. On the use of the autonomous Birkhoff equations in Lie series perturbation theory

    NASA Astrophysics Data System (ADS)

    Boronenko, T. S.

    2017-02-01

    In this article, we present the Lie transformation algorithm for autonomous Birkhoff systems. Here, we are referring to Hamiltonian systems that obey a symplectic structure of the general form. The Birkhoff equations are derived from the linear first-order Pfaff-Birkhoff variational principle, which is more general than the Hamilton principle. The use of 1-form in formulating the equations of motion in dynamics makes the Birkhoff method more universal and flexible. Birkhoff's equations have a tensorial character, so their form is independent of the coordinate system used. Two examples of normalization in the restricted three-body problem are given to illustrate the application of the algorithm in perturbation theory. The efficiency of this algorithm for problems of asymptotic integration in dynamics is discussed for the case where there is a need to use non-canonical variables in phase space.

  9. An alternative scheme to find glass state solutions using integral equation theory for the pair structure

    NASA Astrophysics Data System (ADS)

    Bomont, Jean-Marc; Pastore, Giorgio

    2015-09-01

    We propose and discuss a straightforward search protocol for the glass-like solutions of the integral equations of the two-replica approach to the random first-order transition theory of the liquid-glass transition. The new numerical strategy supplements those recently introduced by Jean-Pierre Hansen and ourselves. A few results for inverse power (1/r12) fluid are discussed and critically compared with results from other approaches.

  10. Brittle Fracture Theory Predicts the Equation of Motion of Frictional Rupture Fronts

    NASA Astrophysics Data System (ADS)

    Svetlizky, Ilya; Kammer, David S.; Bayart, Elsa; Cohen, Gil; Fineberg, Jay

    2017-03-01

    We study rupture fronts propagating along the interface separating two bodies at the onset of frictional motion via high-temporal-resolution measurements of the real contact area and strain fields. The strain measurements provide the energy flux and dissipation at the rupture tips. We show that the classical equation of motion for brittle shear cracks, derived by balancing these quantities, well describes the velocity evolution of frictional ruptures. Our results demonstrate the extensive applicability of the dynamic brittle fracture theory to friction.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. The projective geometric theory of systems of second-order differential equations: straightening and symmetry theorems

    SciTech Connect

    Aminova, Asya V; Aminov, Nail' A-M

    2010-06-29

    In the framework of the projective geometric theory of systems of differential equations, which is being developed by the authors, conditions which ensure that a family of graphs of solutions of a system of m second-order ordinary differential equations y-vector-ddot=f-vector(t,y-vector,y-vector-dot) with m unknown functions y{sup 1}(t),...,y{sup m}(t) can be straightened (that is, transformed into a family of straight lines) by means of a local diffeomorphism of the variables of the system which takes it to the form z-vector''=0 (straightens the system) are investigated. It is shown that the system to be straightened must be cubic with respect to the derivatives of the unknown functions. Necessary and sufficient conditions for straightening the system are found, which have the form of differential equations for the coefficients of the system or are stated in terms of symmetries of the system. For m=1 the system consists of a single equation y-ddot=f-vector(t,y,y-dot), and the tests obtained reduce to the conditions for straightening this equations which were derived by Lie in 1883. Bibliography: 34 titles.

  16. 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.

  17. 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.

  18. Three new branched chain equations of state based on Wertheim's perturbation theory.

    PubMed

    Marshall, Bennett D; Chapman, Walter G

    2013-05-07

    In this work, we present three new branched chain equations of state (EOS) based on Wertheim's perturbation theory. The first represents a slightly approximate general branched chain solution of Wertheim's second order perturbation theory (TPT2) for athermal hard chains, and the second represents the extension of first order perturbation theory with a dimer reference fluid (TPT1-D) to branched athermal hard chain molecules. Each athermal branched chain EOS was shown to give improved results over their linear counterparts when compared to simulation data for branched chain molecules with the branched TPT1-D EOS being the most accurate. Further, it is shown that the branched TPT1-D EOS can be extended to a Lennard-Jones dimer reference system to obtain an equation of state for branched Lennard-Jones chains. The theory is shown to accurately predict the change in phase diagram and vapor pressure which results from branching as compared to experimental data for n-octane and corresponding branched isomers.

  19. 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.

  20. 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 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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

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

    SciTech Connect

    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.

  6. 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.

  7. 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.

  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. 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.

  10. Equation of State of a Relativistic Theory from a Moving Frame

    NASA Astrophysics Data System (ADS)

    Giusti, Leonardo; Pepe, Michele

    2014-07-01

    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 T0k 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 0.9Tc-20Tc. 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 T0k 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.

  11. 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.

  12. Integral equation theory for hard spheres confined on a cylindrical surface: anisotropic packing entropically driven.

    PubMed

    Iwaki, Takafumi; Shew, Chwen-Yang; Gumbs, Godfrey

    2005-09-22

    The structure of two-dimensional (2D) hard-sphere fluids on a cylindrical surface is investigated by means of the Ornstein-Zernike integral equation with the Percus-Yevick and the hypernetted-chain approximation. The 2D cylindrical coordinate breaks the spherical symmetry. Hence, the pair-correlation function is reformulated as a two-variable function to account for the packing along and around the cylinder. Detailed pair-correlation function calculations based on the two integral equation theories are compared with Monte Carlo simulations. In general, the Percus-Yevick theory is more accurate than the hypernetted-chain theory, but exceptions are observed for smaller cylinders. Moreover, analysis of the angular-dependent contact values shows that particles are preferentially packed anisotropically. The origin of such an anisotropic packing is driven by the entropic effect because the energy of all the possible system configurations of a dense hard-sphere fluid is the same. In addition, the anisotropic packing observed in our model studies serves as a basis for linking the close packing with the morphology of an ordered structure for particles adsorbed onto a cylindrical nanotube.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Nonideal statistical rate theory formulation to predict evaporation rates from equations of state.

    PubMed

    Kapoor, Atam; Elliott, Janet A W

    2008-11-27

    A method of including nonideal effects in the statistical rate theory (SRT) formulation is presented and a generic equation-of-state based SRT model was developed for predicting evaporation rates. Further, taking the Peng-Robinson equation of state as an example, vapor phase pressures at which particular evaporation rates are expected were calculated, and the predictions were found to be in excellent agreement with the experimental observations for water and octane. A high temperature range (near the critical region) where the previously existing ideal SRT model is expected to yield inaccurate results was identified and predictions (for ethane and butane) were instead made with the Peng-Robinson based SRT model to correct for fluid nonidealities at high temperatures and pressures.

  18. Poisson equation for the three-loop ladder diagram in string theory at genus one

    NASA Astrophysics Data System (ADS)

    Basu, Anirban

    2016-11-01

    The three-loop ladder diagram is a graph with six links and four cubic vertices that contributes to the D12ℛ4 amplitude at genus one in type II string theory. The vertices represent the insertion points of vertex operators on the toroidal worldsheet and the links represent scalar Green functions connecting them. By using the properties of the Green function and manipulating the various expressions, we obtain a modular invariant Poisson equation satisfied by this diagram, with source terms involving one-, two- and three-loop diagrams. Unlike the source terms in the Poisson equations for diagrams at lower orders in the momentum expansion or the Mercedes diagram, a particular source term involves a five-point function containing a holomorphic and a antiholomorphic worldsheet derivative acting on different Green functions. We also obtain simple equalities between topologically distinct diagrams, and consider some elementary examples.

  19. Current noise spectra and mechanisms with dissipaton equation of motion theory

    SciTech Connect

    Jin, Jinshuang; Wang, Shikuan; Zheng, Xiao; Yan, YiJing

    2015-06-21

    Based on the Yan’s dissipaton equation of motion (DEOM) theory [J. Chem. Phys. 140, 054105 (2014)], we investigate the characteristic features of current noise spectrum in several typical transport regimes of a single-impurity Anderson model. Many well-known features such as Kondo features are correctly recovered by our DEOM calculations. More importantly, it is revealed that the intrinsic electron cotunneling process is responsible for the characteristic signature of current noise at anti-Stokes frequency. We also identify completely destructive interference in the noise spectra of noninteracting systems with two degenerate transport channels.

  20. Communication: An exact bound on the bridge function in integral equation theories

    NASA Astrophysics Data System (ADS)

    Kast, Stefan M.; Tomazic, Daniel

    2012-11-01

    We show that the formal solution of the general closure relation occurring in Ornstein-Zernike-type integral equation theories in terms of the Lambert W function leads to an exact relation between the bridge function and correlation functions, most notably to an inequality that bounds possible bridge values. The analytical results are illustrated on the example of the Lennard-Jones fluid for which the exact bridge function is known from computer simulations under various conditions. The inequality has consequences for the development of bridge function models and rationalizes numerical convergence issues.

  1. Communication: An exact bound on the bridge function in integral equation theories.

    PubMed

    Kast, Stefan M; Tomazic, Daniel

    2012-11-07

    We show that the formal solution of the general closure relation occurring in Ornstein-Zernike-type integral equation theories in terms of the Lambert W function leads to an exact relation between the bridge function and correlation functions, most notably to an inequality that bounds possible bridge values. The analytical results are illustrated on the example of the Lennard-Jones fluid for which the exact bridge function is known from computer simulations under various conditions. The inequality has consequences for the development of bridge function models and rationalizes numerical convergence issues.

  2. Three Proofs of the Makeenko-Migdal Equation for Yang-Mills Theory on the Plane

    NASA Astrophysics Data System (ADS)

    Driver, Bruce K.; Hall, Brian C.; Kemp, Todd

    2017-04-01

    We give three short proofs of the Makeenko-Migdal equation for the Yang-Mills measure on the plane, two using the edge variables and one using the loop or lasso variables. Our proofs are significantly simpler than the earlier pioneering rigorous proofs given by Lévy and by Dahlqvist. In particular, our proofs are "local" in nature, in that they involve only derivatives with respect to variables adjacent to the crossing in question. In an accompanying paper with Gabriel, we show that two of our proofs can be adapted to the case of Yang-Mills theory on any compact surface.

  3. A Fast Spectral Galerkin Method for Hypersingular Boundary Integral Equations in Potential Theory

    SciTech Connect

    Nintcheu Fata, Sylvain; Gray, Leonard J

    2009-01-01

    This research is focused on the development of a fast spectral method to accelerate the solution of three-dimensional hypersingular boundary integral equations of potential theory. Based on a Galerkin approximation, the Fast Fourier Transform and local interpolation operators, the proposed method is a generalization of the Precorrected-FFT technique to deal with double-layer potential kernels, hypersingular kernels and higher-order basis functions. Numerical examples utilizing piecewise linear shape functions are included to illustrate the performance of the method.

  4. 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.

  5. 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.

  6. 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.

  7. Statistical-mechanical theory of a new analytical equation of state

    NASA Astrophysics Data System (ADS)

    Song, Yuhua; Mason, E. A.

    1989-12-01

    We present an analytical equation of state based on statistical-mechanical perturbation theory for hard spheres, using the Weeks-Chandler-Andersen decomposition of the potential and the Carnahan-Starling formula for the pair distribution function at contact, g(d+), but with a different algorithm for calculating the effective hard-sphere diameter. The second virial coefficient is calculated exactly. Two temperature-dependent quantities in addition to the second virial coefficient arise, an effective hard-sphere diameter or van der Waals covolume, and a scaling factor for g(d+). Both can be calculated by simple quadrature from the intermolecular potential. If the potential is not known, they can be determined from the experimental second virial coefficient because they are insensitive to the shape of the potential. Two scaling constants suffice for this purpose, the Boyle temperature and the Boyle volume. These could also be determined from analysis of a number of properties other than the second virial coefficient. Thus the second virial coefficient serves to predict the entire equation of state in terms of two scaling parameters, and hence a number of other thermodynamic properties including the Helmholtz free energy, the internal energy, the vapor pressure curve and the orthobaric liquid and vapor densities, and the Joule-Thomson inversion curve, among others. Since it is effectively a two-parameter equation, the equation of state implies a principle of corresponding states. Agreement with computer-simulated results for a Lennard-Jones (12,6) fluid, and with experimental p-v-T data on the noble gases (except He) is quite good, extending up to the limit of available data, which is ten times the critical density for the (12,6) fluid and about three times the critical density for the noble gases. As expected for a mean-field theory, the prediction of the critical constants is only fair, and of the critical exponents is incorrect. Limited testing on the polyatomic

  8. 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.

  9. Optimized hierarchical equations of motion theory for Drude dissipation and efficient implementation to nonlinear spectroscopies.

    PubMed

    Ding, Jin-Jin; Xu, Jian; Hu, Jie; Xu, Rui-Xue; Yan, YiJing

    2011-10-28

    Hierarchical equations of motion theory for Drude dissipation is optimized, with a convenient convergence criterion proposed in advance of numerical propagations. The theoretical construction is on the basis of a Padé spectrum decomposition that has been qualified to be the best sum-over-poles scheme for quantum distribution function. The resulting hierarchical dynamics under the a priori convergence criterion are exemplified with a benchmark spin-boson system, and also the transient absorption and related coherent two-dimensional spectroscopy of a model exciton dimer system. We combine the present theory with several advanced techniques such as the block hierarchical dynamics in mixed Heisenberg-Schrödinger picture and the on-the-fly filtering algorithm for the efficient evaluation of third-order optical response functions.

  10. Nonadiabatic Dynamics in Atomistic Environments: Harnessing Quantum-Classical Theory with Generalized Quantum Master Equations.

    PubMed

    Pfalzgraff, William C; Kelly, Aaron; Markland, Thomas E

    2015-12-03

    The development of methods that can efficiently and accurately treat nonadiabatic dynamics in quantum systems coupled to arbitrary atomistic environments remains a significant challenge in problems ranging from exciton transport in photovoltaic materials to electron and proton transfer in catalysis. Here we show that our recently introduced MF-GQME approach, which combines Ehrenfest mean field theory with the generalized quantum master equation framework, is able to yield quantitative accuracy over a wide range of charge-transfer regimes in fully atomistic environments. This is accompanied by computational speed-ups of up to 3 orders of magnitude over a direct application of Ehrenfest theory. This development offers the opportunity to efficiently investigate the atomistic details of nonadiabatic quantum relaxation processes in regimes where obtaining accurate results has previously been elusive.

  11. Coupled wave equations theory of surface-enhanced femtosecond stimulated Raman scattering.

    PubMed

    McAnally, Michael O; McMahon, Jeffrey M; Van Duyne, Richard P; Schatz, George C

    2016-09-07

    We present a coupled wave semiclassical theory to describe plasmonic enhancement effects in surface-enhanced femtosecond stimulated Raman scattering (SE-FSRS). A key result is that the plasmon enhanced fields which drive the vibrational equation of motion for each normal mode results in dispersive lineshapes in the SE-FSRS spectrum. This result, which reproduces experimental lineshapes, demonstrates that plasmon-enhanced stimulated Raman methods provide unique sensitivity to a plasmonic response. Our derived SE-FSRS theory shows a plasmonic enhancement of |gpu|(2)ImχR(ω)gst (2)/ImχR(ω), where |gpu|(2) is the absolute square of the plasmonic enhancement from the Raman pump, χR(ω) is the Raman susceptibility, and gst is the plasmonic enhancement of the Stokes field in SE-FSRS. We conclude with a discussion on potential future experimental and theoretical directions for the field of plasmonically enhanced coherent Raman scattering.

  12. Coupled wave equations theory of surface-enhanced femtosecond stimulated Raman scattering

    NASA Astrophysics Data System (ADS)

    McAnally, Michael O.; McMahon, Jeffrey M.; Van Duyne, Richard P.; Schatz, George C.

    2016-09-01

    We present a coupled wave semiclassical theory to describe plasmonic enhancement effects in surface-enhanced femtosecond stimulated Raman scattering (SE-FSRS). A key result is that the plasmon enhanced fields which drive the vibrational equation of motion for each normal mode results in dispersive lineshapes in the SE-FSRS spectrum. This result, which reproduces experimental lineshapes, demonstrates that plasmon-enhanced stimulated Raman methods provide unique sensitivity to a plasmonic response. Our derived SE-FSRS theory shows a plasmonic enhancement of |gp u|2I m {" separators="χR(ω ) gst 2 }/I m {" separators="χR(ω ) }, where |gpu|2 is the absolute square of the plasmonic enhancement from the Raman pump, χR(ω) is the Raman susceptibility, and gst is the plasmonic enhancement of the Stokes field in SE-FSRS. We conclude with a discussion on potential future experimental and theoretical directions for the field of plasmonically enhanced coherent Raman scattering.

  13. Theory of the lattice Boltzmann equation: symmetry properties of discrete velocity sets.

    PubMed

    Rubinstein, Robert; Luo, Li-Shi

    2008-03-01

    The lattice Boltzmann equation replaces continuous particle velocity space by a finite set; the velocity distribution function then varies over a finite-dimensional vector space instead of over an infinite-dimensional function space. The number of linearly independent moments of the distribution function in a lattice Boltzmann model cannot exceed the number of velocities; finite dimensionality therefore necessarily induces linear dependences among the moments that do not exist in a continuous theory. Given a finite velocity set, it is important to know which moments are free of these dependences. Elementary group theory is applied to the solution of this problem. It is found that decomposing the velocity set into subsets that transform among themselves under an appropriate symmetry group makes it straightforward to uncover linear dependences among the moments. The construction of some standard two- and three-dimensional models is reviewed from this viewpoint, and procedures for constructing higher-dimensional models are suggested.

  14. Dynamical density functional theory with hydrodynamic interactions in confined geometries

    NASA Astrophysics Data System (ADS)

    Goddard, B. D.; Nold, A.; Kalliadasis, S.

    2016-12-01

    We study the dynamics of colloidal fluids in both unconfined geometries and when confined by a hard wall. Under minimal assumptions, we derive a dynamical density functional theory (DDFT) which includes hydrodynamic interactions (HI; bath-mediated forces). By using an efficient numerical scheme based on pseudospectral methods for integro-differential equations, we demonstrate its excellent agreement with the full underlying Langevin equations for systems of hard disks in partial confinement. We further use the derived DDFT formalism to elucidate the crucial effects of HI in confined systems.

  15. Deriving Lindblad master equations with Keldysh diagrams: Correlated gain and loss in higher order perturbation theory

    NASA Astrophysics Data System (ADS)

    Müller, Clemens; Stace, Thomas M.

    2017-01-01

    Motivated by correlated decay processes producing gain, loss, and lasing in driven semiconductor quantum dots [Phys. Rev. Lett. 113, 036801 (2014), 10.1103/PhysRevLett.113.036801; Science 347, 285 (2015), 10.1126/science.aaa2501; Phys. Rev. Lett. 114, 196802 (2015), 10.1103/PhysRevLett.114.196802], we develop a theoretical technique by using Keldysh diagrammatic perturbation theory to derive a Lindblad master equation that goes beyond the usual second-order perturbation theory. We demonstrate the method on the driven dissipative Rabi model, including terms up to fourth order in the interaction between the qubit and both the resonator and environment. This results in a large class of Lindblad dissipators and associated rates which go beyond the terms that have previously been proposed to describe similar systems. All of the additional terms contribute to the system behavior at the same order of perturbation theory. We then apply these results to analyze the phonon-assisted steady-state gain of a microwave field driving a double quantum dot in a resonator. We show that resonator gain and loss are substantially affected by dephasing-assisted dissipative processes in the quantum-dot system. These additional processes, which go beyond recently proposed polaronic theories, are in good quantitative agreement with experimental observations.

  16. Metastability of the Nonlinear Wave Equation: Insights from Transition State Theory

    NASA Astrophysics Data System (ADS)

    Newhall, Katherine A.; Vanden-Eijnden, Eric

    2017-01-01

    This paper is concerned with the longtime dynamics of the nonlinear wave equation in one-space dimension, u_{tt} - κ^2 u_{xx} +V'(u) =0 quad xin [0,1] where κ >0 is a parameter and V(u) is a potential bounded from below and growing at least like u^2 as |u|→ ∞. Infinite energy solutions of this equation preserve a natural Gibbsian invariant measure, and when the potential is double-welled, for example when V(u) = 1/4 (1-u^2)^2 , there is a regime such that two small disjoint sets in the system's phase-space concentrate most of the mass of this measure. This suggests that the solutions to the nonlinear wave equation can be metastable over these sets, in the sense that they spend long periods of time in these sets and only rarely transition between them. Here, we quantify this phenomenon by calculating exactly via transition state theory (TST) the mean frequency at which the solutions of the nonlinear wave equation with initial conditions drawn from its invariant measure cross a dividing surface lying in between the metastable sets. We also investigate numerically how the mean TST frequency compares to the rate at which a typical solution crosses this dividing surface. These numerical results suggest that the dynamics of the nonlinear wave equation is ergodic and rapidly mixing with respect to the Gibbs invariant measure when the parameter κ in small enough. In this case, successive transitions between the two regions are roughly uncorrelated and their dynamics can be coarse-grained to jumps in a two-state Markov chain whose rate can be deduced from the mean TST frequency. This is a regime in which the dynamics of the nonlinear wave equation displays a metastable behavior that is not fundamentally different from that observed in its stochastic counterpart in which random noise and damping terms are added to the equation. For larger κ, however, the dynamics either stops being ergodic, or its mixing time becomes larger than the inverse of the TST frequency

  17. The quench map in an integrable classical field theory: nonlinear Schrödinger equation

    NASA Astrophysics Data System (ADS)

    Caudrelier, Vincent; Doyon, Benjamin

    2016-11-01

    We study the non-equilibrium dynamics obtained by an abrupt change (a quench) in the parameters of an integrable classical field theory, the nonlinear Schrödinger equation. We first consider explicit one-soliton examples, which we fully describe by solving the direct part of the inverse scattering problem. We then develop some aspects of the general theory using elements of the inverse scattering method. For this purpose, we introduce the quench map which acts on the space of scattering data and represents the change of parameter with fixed field configuration (initial condition). We describe some of its analytic properties by implementing a higher level version of the inverse scattering method, and we discuss the applications of Darboux-Bäcklund transformations, Gelfand-Levitan-Marchenko equations and the Rosales series solution to a related, dual quench problem. Finally, we comment on the interplay between quantum and classical tools around the theme of quenches and on the usefulness of the quantization of our classical approach to the quantum quench problem.

  18. One-loop gap equations for the magnetic mass in d=3 gauge theory

    NASA Astrophysics Data System (ADS)

    Cornwall, John M.

    1998-03-01

    Recently several workers have attempted determinations of the so-called magnetic mass of d=3 non-Abelian gauge theories through a one-loop gap equation, using a free massive propagator as input. Self-consistency is attained only on-shell, because the usual Feynman-graph construction is gauge-dependent off-shell. We examine two previous studies of the pinch technique proper self-energy, which is gauge-invariant at all momenta, using a free propagator as input, and show that it leads to inconsistent and unphysical results. In one case the residue of the pole has the wrong sign (necessarily implying the presence of a tachyonic pole); in the second case the residue is positive, but two orders of magnitude larger than the input residue, which shows that the residue is on the verge of becoming ghost-like. This happens because of the infrared instability of d=3 gauge theory. A possible alternative one-loop determination via the effective action also fails. The lesson is that gap equations must be considered at least at the two-loop level.

  19. Non-viscous regularization of the Davey-Stewartson equations: Analysis and modulation theory

    NASA Astrophysics Data System (ADS)

    Guo, Yanqiu; Hacinliyan, Irma; Titi, Edriss S.

    2016-08-01

    In the present study, we are interested in the Davey-Stewartson equations (DSE) that model packets of surface and capillary-gravity waves. We focus on the elliptic-elliptic case, for which it is known that DSE may develop a finite-time singularity. We propose three systems of non-viscous regularization to the DSE in a variety of parameter regimes under which the finite-time blow-up of solutions to the DSE occurs. We establish the global well-posedness of the regularized systems for all initial data. The regularized systems, which are inspired by the α-models of turbulence and therefore are called the α-regularized DSE, are also viewed as unbounded, singularly perturbed DSE. Therefore, we also derive reduced systems of ordinary differential equations for the α-regularized DSE by using the modulation theory to investigate the mechanism with which the proposed non-viscous regularization prevents the formation of the singularities in the regularized DSE. This is a follow-up of the work [Cao et al., Nonlinearity 21, 879-898 (2008); Cao et al., Numer. Funct. Anal. Optim. 30, 46-69 (2009)] on the non-viscous α-regularization of the nonlinear Schrödinger equation.

  20. 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.

  1. 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.

  2. PADÉ APPROXIMANTS FOR THE EQUATION OF STATE FOR RELATIVISTIC HYDRODYNAMICS BY KINETIC THEORY

    SciTech Connect

    Tsai, Shang-Hsi; Yang, Jaw-Yen

    2015-07-20

    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.

  3. Practice of Improving Roll Deformation Theory in Strip Rolling Process Based on Boundary Integral Equation Method

    NASA Astrophysics Data System (ADS)

    Yuan, Zhengwen; Xiao, Hong; Xie, Hongbiao

    2014-02-01

    Precise strip-shape control theory is significant to improve rolled strip quality, and roll flattening theory is a primary part of the strip-shape theory. To improve the accuracy of roll flattening calculation based on semi-infinite body model, a new and more accurate roll flattening model is proposed in this paper, which is derived based on boundary integral equation method. The displacement fields of the finite length semi-infinite body on left and right sides are simulated by using finite element method (FEM) and displacement decay functions on left and right sides are established. Based on the new roll flattening model, a new 4Hi mill deformation model is established and verified by FEM. The new model is compared with Foppl formula and semi-infinite body model in different strip width, roll shifting value and bending force. The results show that the pressure and flattening between rolls calculated by the new model are more precise than other two models, especially near the two roll barrel edges.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. Nonequilibrium dynamical mean-field theory: an auxiliary quantum master equation approach.

    PubMed

    Arrigoni, Enrico; Knap, Michael; von der Linden, Wolfgang

    2013-02-22

    We introduce a versatile method to compute electronic steady-state properties of strongly correlated extended quantum systems out of equilibrium. The approach is based on dynamical mean-field theory (DMFT), in which the original system is mapped onto an auxiliary nonequilibrium impurity problem imbedded in a Markovian environment. The steady-state Green's function of the auxiliary system is solved by full diagonalization of the corresponding Lindblad equation. The approach can be regarded as the nontrivial extension of the exact-diagonalization-based DMFT to the nonequilibrium case. As a first application, we consider an interacting Hubbard layer attached to two metallic leads and present results for the steady-state current and the nonequilibrium density of states.

  9. Virial equation of state of water based on Wertheim's association theory.

    PubMed

    Kim, Hye Min; Schultz, Andrew J; Kofke, David A

    2012-12-06

    Wertheim's multidensity formalism for pairwise additive molecular interaction is extended to handle nonadditive contributions and is applied to formulate an equation of state (WEOS) for the Gaussian-charge polarizable model (GCPM) of water, with cluster integrals appearing in the theory calculated via the Mayer sampling Monte Carlo method. At both sub- and supercritical temperatures, the equation of state of GCPM water obtained from WEOS converges well to Monte Carlo simulation data, and performs significantly better than the conventional virial treatment (VEOS). The critical temperature for GCPM water using a fourth-order WEOS is given to within 1.3% of the established value, compared to a 17% error shown by fifth-order VEOS; as seen in previous applications, the critical density obtained from both VEOS and WEOS significantly underestimates the true critical density for GCPM water. Examination of the magnitudes of the computed cluster diagrams at the critical density finds that negligible contributions are made by clusters in which a water molecule has both of its hydrogens involved in association interactions.

  10. Mixing of equations of state for xenon-deuterium using density functional theory

    SciTech Connect

    Magyar, Rudolph J.; Mattsson, Thomas R.

    2013-03-15

    We report on a theoretical study of equation of state (EOS) properties of fluid and dense plasma mixtures of xenon and deuterium to explore and illustrate the basic physics of the mixing of a light element with a heavy element. Accurate EOS models are crucial to achieve high-fidelity hydrodynamics simulations of many high-energy-density phenomena, for example inertial confinement fusion and strong shock waves. While the EOS is often tabulated for separate species, the equation of state for arbitrary mixtures is generally not available, requiring properties of the mixture to be approximated by combining physical properties of the pure systems. Density functional theory (DFT) at elevated-temperature is used to assess the thermodynamics of the xenon-deuterium mixture at different mass ratios. The DFT simulations are unbiased as to elemental species and therefore provide comparable accuracy when describing total energies, pressures, and other physical properties of mixtures as they do for pure systems. The study focuses on addressing the accuracy of different mixing rules in the temperature range 1000-40 000 K for pressures between 100 and 600 GPa (1-6 Mbar), thus, including the challenging warm dense matter regime of the phase diagram. We find that a mix rule taking into account pressure equilibration between the two species performs very well over the investigated range.

  11. 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.

  12. 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.

  13. Bernoulli-Langevin Wind Speed Model for Simulation of Storm Events

    NASA Astrophysics Data System (ADS)

    Fürstenau, Norbert; Mittendorf, Monika

    2016-12-01

    We present a simple nonlinear dynamics Langevin model for predicting the instationary wind speed profile during storm events typically accompanying extreme low-pressure situations. It is based on a second-degree Bernoulli equation with δ-correlated Gaussian noise and may complement stationary stochastic wind models. Transition between increasing and decreasing wind speed and (quasi) stationary normal wind and storm states are induced by the sign change of the controlling time-dependent rate parameter k(t). This approach corresponds to the simplified nonlinear laser dynamics for the incoherent to coherent transition of light emission that can be understood by a phase transition analogy within equilibrium thermodynamics [H. Haken, Synergetics, 3rd ed., Springer, Berlin, Heidelberg, New York 1983/2004.]. Evidence for the nonlinear dynamics two-state approach is generated by fitting of two historical wind speed profiles (low-pressure situations "Xaver" and "Christian", 2013) taken from Meteorological Terminal Air Report weather data, with a logistic approximation (i.e. constant rate coefficients k) to the solution of our dynamical model using a sum of sigmoid functions. The analytical solution of our dynamical two-state Bernoulli equation as obtained with a sinusoidal rate ansatz k(t) of period T (=storm duration) exhibits reasonable agreement with the logistic fit to the empirical data. Noise parameter estimates of speed fluctuations are derived from empirical fit residuals and by means of a stationary solution of the corresponding Fokker-Planck equation. Numerical simulations with the Bernoulli-Langevin equation demonstrate the potential for stochastic wind speed profile modeling and predictive filtering under extreme storm events that is suggested for applications in anticipative air traffic management.

  14. 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.

  15. 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.

  16. Unified field theory from the classical wave equation: Preliminary application to atomic and nuclear structure

    NASA Astrophysics Data System (ADS)

    Múnera, Héctor A.

    2016-07-01

    It is postulated that there exists a fundamental energy-like fluid, which occupies the flat three-dimensional Euclidean space that contains our universe, and obeys the two basic laws of classical physics: conservation of linear momentum, and conservation of total energy; the fluid is described by the classical wave equation (CWE), which was Schrödinger's first candidate to develop his quantum theory. Novel solutions for the CWE discovered twenty years ago are nonharmonic, inherently quantized, and universal in the sense of scale invariance, thus leading to quantization at all scales of the universe, from galactic clusters to the sub-quark world, and yielding a unified Lorentz-invariant quantum theory ab initio. Quingal solutions are isomorphic under both neo-Galilean and Lorentz transformations, and exhibit nother remarkable property: intrinsic unstability for large values of ℓ (a quantum number), thus limiting the size of each system at a given scale. Unstability and scale-invariance together lead to nested structures observed in our solar system; unstability may explain the small number of rows in the chemical periodic table, and nuclear unstability of nuclides beyond lead and bismuth. Quingal functions lend mathematical basis for Boscovich's unified force (which is compatible with many pieces of evidence collected over the past century), and also yield a simple geometrical solution for the classical three-body problem, which is a useful model for electronic orbits in simple diatomic molecules. A testable prediction for the helicoidal-type force is suggested.

  17. 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.

  18. Solvation effects on chemical shifts by embedded cluster integral equation theory.

    PubMed

    Frach, Roland; Kast, Stefan M

    2014-12-11

    The accurate computational prediction of nuclear magnetic resonance (NMR) parameters like chemical shifts represents a challenge if the species studied is immersed in strongly polarizing environments such as water. Common approaches to treating a solvent in the form of, e.g., the polarizable continuum model (PCM) ignore strong directional interactions such as H-bonds to the solvent which can have substantial impact on magnetic shieldings. We here present a computational methodology that accounts for atomic-level solvent effects on NMR parameters by extending the embedded cluster reference interaction site model (EC-RISM) integral equation theory to the prediction of chemical shifts of N-methylacetamide (NMA) in aqueous solution. We examine the influence of various so-called closure approximations of the underlying three-dimensional RISM theory as well as the impact of basis set size and different treatment of electrostatic solute-solvent interactions. We find considerable and systematic improvement over reference PCM and gas phase calculations. A smaller basis set in combination with a simple point charge model already yields good performance which can be further improved by employing exact electrostatic quantum-mechanical solute-solvent interaction energies. A larger basis set benefits more significantly from exact over point charge electrostatics, which can be related to differences of the solvent's charge distribution.

  19. Natural selection. V. How to read the fundamental equations of evolutionary change in terms of information theory.

    PubMed

    Frank, S A

    2012-12-01

    The equations of evolutionary change by natural selection are commonly expressed in statistical terms. Fisher's fundamental theorem emphasizes the variance in fitness. Quantitative genetics expresses selection with covariances and regressions. Population genetic equations depend on genetic variances. How can we read those statistical expressions with respect to the meaning of natural selection? One possibility is to relate the statistical expressions to the amount of information that populations accumulate by selection. However, the connection between selection and information theory has never been compelling. Here, I show the correct relations between statistical expressions for selection and information theory expressions for selection. Those relations link selection to the fundamental concepts of entropy and information in the theories of physics, statistics and communication. We can now read the equations of selection in terms of their natural meaning. Selection causes populations to accumulate information about the environment.

  20. 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.

  1. Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory

    NASA Astrophysics Data System (ADS)

    Mrugalla, Florian; Kast, Stefan M.

    2016-09-01

    Complex formation between molecules in solution is the key process by which molecular interactions are translated into functional systems. These processes are governed by the binding or free energy of association which depends on both direct molecular interactions and the solvation contribution. A design goal frequently addressed in pharmaceutical sciences is the optimization of chemical properties of the complex partners in the sense of minimizing their binding free energy with respect to a change in chemical structure. Here, we demonstrate that liquid-state theory in the form of the solute-solute equation of the reference interaction site model provides all necessary information for such a task with high efficiency. In particular, computing derivatives of the potential of mean force (PMF), which defines the free-energy surface of complex formation, with respect to potential parameters can be viewed as a means to define a direction in chemical space toward better binders. We illustrate the methodology in the benchmark case of alkali ion binding to the crown ether 18-crown-6 in aqueous solution. In order to examine the validity of the underlying solute-solute theory, we first compare PMFs computed by different approaches, including explicit free-energy molecular dynamics simulations as a reference. Predictions of an optimally binding ion radius based on free-energy derivatives are then shown to yield consistent results for different ion parameter sets and to compare well with earlier, orders-of-magnitude more costly explicit simulation results. This proof-of-principle study, therefore, demonstrates the potential of liquid-state theory for molecular design problems.

  2. Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory.

    PubMed

    Mrugalla, Florian; Kast, Stefan M

    2016-09-01

    Complex formation between molecules in solution is the key process by which molecular interactions are translated into functional systems. These processes are governed by the binding or free energy of association which depends on both direct molecular interactions and the solvation contribution. A design goal frequently addressed in pharmaceutical sciences is the optimization of chemical properties of the complex partners in the sense of minimizing their binding free energy with respect to a change in chemical structure. Here, we demonstrate that liquid-state theory in the form of the solute-solute equation of the reference interaction site model provides all necessary information for such a task with high efficiency. In particular, computing derivatives of the potential of mean force (PMF), which defines the free-energy surface of complex formation, with respect to potential parameters can be viewed as a means to define a direction in chemical space toward better binders. We illustrate the methodology in the benchmark case of alkali ion binding to the crown ether 18-crown-6 in aqueous solution. In order to examine the validity of the underlying solute-solute theory, we first compare PMFs computed by different approaches, including explicit free-energy molecular dynamics simulations as a reference. Predictions of an optimally binding ion radius based on free-energy derivatives are then shown to yield consistent results for different ion parameter sets and to compare well with earlier, orders-of-magnitude more costly explicit simulation results. This proof-of-principle study, therefore, demonstrates the potential of liquid-state theory for molecular design problems.

  3. 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.

  4. 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.

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

    PubMed

    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(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.

  6. Systematic derivation of reaction-diffusion equations with distributed delays and relations to fractional reaction-diffusion equations and hyperbolic transport equations: application to the theory of Neolithic transition.

    PubMed

    Vlad, Marcel Ovidiu; Ross, John

    2002-12-01

    We introduce a general method for the systematic derivation of nonlinear reaction-diffusion equations with distributed delays. We study the interactions among different types of moving individuals (atoms, molecules, quasiparticles, biological organisms, etc). The motion of each species is described by the continuous time random walk theory, analyzed in the literature for transport problems, whereas the interactions among the species are described by a set of transformation rates, which are nonlinear functions of the local concentrations of the different types of individuals. We use the time interval between two jumps (the transition time) as an additional state variable and obtain a set of evolution equations, which are local in time. In order to make a connection with the transport models used in the literature, we make transformations which eliminate the transition time and derive a set of nonlocal equations which are nonlinear generalizations of the so-called generalized master equations. The method leads under different specified conditions to various types of nonlocal transport equations including a nonlinear generalization of fractional diffusion equations, hyperbolic reaction-diffusion equations, and delay-differential reaction-diffusion equations. Thus in the analysis of a given problem we can fit to the data the type of reaction-diffusion equation and the corresponding physical and kinetic parameters. The method is illustrated, as a test case, by the study of the neolithic transition. We introduce a set of assumptions which makes it possible to describe the transition from hunting and gathering to agriculture economics by a differential delay reaction-diffusion equation for the population density. We derive a delay evolution equation for the rate of advance of agriculture, which illustrates an application of our analysis.

  7. Einstein equations for generalized theories of gravity and the thermodynamic relation deltaQ=TdeltaS are equivalent.

    PubMed

    Brustein, Ram; Hadad, Merav

    2009-09-04

    We show that the equations of motion of generalized theories of gravity are equivalent to the thermodynamic relation deltaQ=TdeltaS. Our proof relies on extending previous arguments by using a more general definition of the Noether charge entropy. We have thus completed the implementation of Jacobson's proposal to express Einstein's equations as a thermodynamic equation of state. Additionally, we find that the Noether charge entropy obeys the second law of thermodynamics if the energy-momentum tensor obeys the null energy condition. Our results support the idea that gravitation on a macroscopic scale is a manifestation of the thermodynamics of the vacuum.

  8. Applications of Path Integral Langevin Dynamics to Weakly Bound Clusters and Biological Molecules

    NASA Astrophysics Data System (ADS)

    Ing, Christopher; Hinsen, Conrad; Yang, Jing; Roy, Pierre-Nicholas

    2011-06-01

    We present the use of path integral molecular dynamics (PIMD) in conjunction with the path integral Langevin equation thermostat for sampling systems that exhibit nuclear quantum effects, notably those at low temperatures or those consisting mainly of hydrogen or helium. To test this approach, the internal energy of doped helium clusters are compared with white-noise Langevin thermostatting and high precision path integral monte carlo (PIMC) simulations. We comment on the structural evolution of these clusters in the absence of rotation and exchange as a function of cluster size. To quantify the importance of both rotation and exchange in our PIMD simulation, we compute band origin shifts for (He)_N-CO_2 as a function of cluster size and compare to previously published experimental and theoretical shifts. A convergence study is presented to confirm the systematic error reduction introduced by increasing path integral beads for our implementation in the Molecular Modelling Toolkit (MMTK) software package. Applications to carbohydrates are explored at biological temperatures by calculating both equilibrium and dynamical properties using the methods presented. M. Ceriotti, M. Parrinello, and D. E. Manolopoulos, J Chem Phys 133, 124104. H. Li, N. Blinov, P.-N. Roy, and R. J. L. Roy, J Chem Phys 130, 144305.

  9. Stochastic modification of the Schrödinger-Newton equation

    NASA Astrophysics Data System (ADS)

    Bera, Sayantani; Mohan, Ravi; Singh, Tejinder P.

    2015-07-01

    The Schrödinger-Newton (SN) equation describes the effect of self-gravity on the evolution of a quantum system, and it has been proposed that gravitationally induced decoherence drives the system to one of the stationary solutions of the SN equation. However, the equation itself lacks a decoherence mechanism, because it does not possess any stochastic feature. In the present work we derive a stochastic modification of the Schrödinger-Newton equation, starting from the Einstein-Langevin equation in the theory of stochastic semiclassical gravity. We specialize this equation to the case of a single massive point particle, and by using Karolyhazy's phase variance method, we derive the Diósi-Penrose criterion for the decoherence time. We obtain a (nonlinear) master equation corresponding to this stochastic SN equation. This equation is, however, linear at the level of the approximation we use to prove decoherence; hence, the no-signaling requirement is met. Lastly, we use physical arguments to obtain expressions for the decoherence length of extended objects.

  10. Rapid Solution of Integral Equations of Scattering Theory in Two Dimensions.

    DTIC Science & Technology

    1985-11-01

    0184 1. Introduction One of standard approaches to numerical treatment of boundary value problems for elliptic partial differential equations (PDEs...Smirnov, E. B. Gliner, Differential Equations of Mathematical Physics, North-Holland, Amsterdam, 1964. [16] V. Rokhlin, Solution of Acoustic Scattering... Differential Equations , Computers and Mathematics with Applications, 11,No 7/8 (1985). [18] , Rapid Solution of Integral Equations of Classical Potential

  11. Prediction of the homogeneous droplet nucleation by the density gradient theory and PC-SAFT equation of state

    NASA Astrophysics Data System (ADS)

    Planková, Barbora; Hrubý, Jan; Vinš, Václav

    2013-05-01

    We combined the density gradient theory (DGT) with the PC-SAFT and Peng-Robinson equations of state to model the homogeneous droplet nucleation and compared it to the classical nucleation theory (CNT) and experimental data. We also consider the effect of capillary waves on the surface tension. DGT predicts nucleation rates smaller than the CNT and slightly improves the temperature-dependent deviation of the predicted and experimental nucleation rates.

  12. a Model of Interacting Microclusters for Nucleation Theory; a Polynomial Solution for Discrete Coagulation Equation.

    NASA Astrophysics Data System (ADS)

    Kobraei, Hamid Reza

    This dissertation consists of two parts. The first part deals with a model of physical clusters; the second part is about a solution for the coagulation equation. Part I. A model is suggested for the microscopic theory of homogeneous nucleation. In this model, which will be referred to as the interacting monomers and clusters, in addition to the internal structure which is similar to the atomistic model, the interactions between monomers and clusters are taken into account. The calculation of the configuration integral is made possible by extending the method of correlation function to apply to the interacting monomers and clusters model. The formation energy of a cluster and the equilibrium concentration of clusters, which are necessary for obtaining the nucleation rate, have been calculated. The behavior of the interacting monomers and clusters model is studied for the ideal case; where there is no interaction between clusters and monomers, the results in this case are identical to those found in the atomistic model. Additionally, this model reduces to a system of an imperfect gas when there are only monomers in the system. The formation energy of a cluster in the interacting monomers and clusters and in the atomistic model for the Lennard-Jones potential has been compared. Part II. A solution of the Tambour-Seinfeld approximation of the discrete coagulation equation with variable collision frequency is given. The solution is a polynomial in the Martynov-Bakanov-Golovin-Scott (MBGS) time variable. The coefficients of the polynomial are calculated by a simple recursion relation for an arbitrary collision frequency function and arbitrary initial conditions. The solution also applies to a constant collision frequency. For this case, we express the coefficients of the polynomial as a function of the initial values of the distribution. For the case of the constant collision frequency, we find a recursion relation which relates a number density of size (j) to number

  13. 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…

  14. 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.

  15. Examples of Rate-Theory Constitutive Equations Which Unify Elasticity and Plasticity

    DTIC Science & Technology

    1979-01-01

    Yield Condit.ion, Rate-Type Constitutive Equations, Differential Equations, Non-uniqueness, Lipschitz Condition, Prandtl-Reuss 20. A11STR ACT (Coniliwa...equations. We shall show how elastic behavior can correspond to uniqueness of solutions of such equations; how nonuniqueness of solutioncan...2. Indeed, the Piccard-Lindelof uniqueness theorem3 assures us of this, since a Lipschitz condition will hold when -l//r < s < l/1V. Indeed, as long

  16. 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…

  17. Langevin dynamics in crossed magnetic and electric fields: Hall and diamagnetic fluctuations.

    PubMed

    Roy, Dibyendu; Kumar, N

    2008-11-01

    Based on the classical Langevin equation, we have revisited the problem of orbital motion of a charged particle in two dimensions for a normal magnetic field crossed with or without an in-plane electric bias. We are led to two interesting fluctuation effects: First, we obtain not only a longitudinal "work-fluctuation" relation as expected for a barotropic type system, but also a transverse work-fluctuation relation perpendicular to the electric bias. This "Hall fluctuation" involves the product of the electric and the magnetic fields. Second, for the case of harmonic confinement without bias, the calculated probability density for the orbital magnetic moment gives nonzero even moments, not derivable as field derivatives of the classical free energy.

  18. 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.

  19. Nucleation and growth in materials and on surfaces: Kinetic Monte Carlo simulations and rate equation theory

    NASA Astrophysics Data System (ADS)

    Shi, Feng

    This dissertation is organized in two parts, the first part is about fundamental characteristics of multiple dimensional systems, the second part is about parallel KMC calculation of coarsening process. In Part I, we first study the fundamental characteristics of nucleation and growth in 3 dimensional (3D) systems using a simplified model of nucleation and growth. One of the main goals of this work is to compare with previous work on 2D nucleation and growth in order to understand the effects of dimensionality. The scaling of the average island-size, island density, monomer density, island-size distribution (ISD), capture number distribution (CND), and capture zone distribution (CZD) are studied as a function of the fraction of occupied sites (coverage) and the ratio D/F of the monomer hopping rate D to the (per site) monomer creation rate F. Our model may be viewed as a simple model of the early-stages of vacancy cluster nucleation and growth under irradiation. Good agreement is found between our mean-field (MF) rate-equation results for the average island and monomer densities and our simulation results. In addition, we find that due to the decreased influence of correlations and fluctuations in 3D as compared to 2D, the scaled CND depends only weakly on the island-size. As a result the scaled ISD is significantly sharper than obtained in 2D and diverges with increasing D/F. However, the scaled ISD obtained in kinetic Monte Carlo (KMC) simulations appears to diverge more slowly with increasing D/F than the MF prediction while the divergence occurs at a value of the scaled island-size which is somewhat beyond the MF prediction. These results are supported by an analysis of the asymptotic CND. The final goal for understanding the mechanism of nucleation and growth is to develop a theory to concisely and precisely disclose the law underlying the nucleation and growth process. From the theoretical point view, dimension can be taken as a variable to develop theory. In

  20. Adaptive Finite Element Method for Solving the Exact Kohn-Sham Equation of Density Functional Theory

    SciTech Connect

    Bylaska, Eric J.; Holst, Michael; Weare, John H.

    2009-04-14

    Results of the application of an adaptive finite element (FE) based solution using the FETK library of M. Holst to Density Functional Theory (DFT) approximation to the electronic structure of atoms and molecules are reported. The severe problem associated with the rapid variation of the electronic wave functions in the near singular regions of the atomic centers is treated by implementing completely unstructured simplex meshes that resolve these features around atomic nuclei. This concentrates the computational work in the regions in which the shortest length scales are necessary and provides for low resolution in regions for which there is no electron density. The accuracy of the solutions significantly improved when adaptive mesh refinement was applied, and it was found that the essential difficulties of the Kohn-Sham eigenvalues equation were the result of the singular behavior of the atomic potentials. Even though the matrix representations of the discrete Hamiltonian operator in the adaptive finite element basis are always sparse with a linear complexity in the number of discretization points, the overall memory and computational requirements for the solver implemented were found to be quite high. The number of mesh vertices per atom as a function of the atomic number Z and the required accuracy e (in atomic units) was esitmated to be v (e;Z) = 122:37 * Z2:2346 /1:1173 , and the number of floating point operations per minimization step for a system of NA atoms was found to be 0(N3A*v(e,Z0) (e.g. Z=26, e=0.0015 au, and NA=100, the memory requirement and computational cost would be ~0.2 terabytes and ~25 petaflops). It was found that the high cost of the method could be reduced somewhat by using a geometric based refinement strategy to fix the error near the singularities.

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

    NASA Astrophysics Data System (ADS)

    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.

  2. 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

    2015-03-07

    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.

  3. 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.

  4. 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.

  5. 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 ρ and an interaction coefficient θ. Distinct values of these parameters reproduce the family of θ-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.

  6. Multidimensional master equation and its Monte-Carlo simulation.

    PubMed

    Pang, Juan; Bai, Zhan-Wu; Bao, Jing-Dong

    2013-02-28

    We derive an integral form of multidimensional master equation for a markovian process, in which the transition function is obtained in terms of a set of discrete Langevin equations. The solution of master equation, namely, the probability density function is calculated by using the Monte-Carlo composite sampling method. In comparison with the usual Langevin-trajectory simulation, the present approach decreases effectively coarse-grained error. We apply the master equation to investigate time-dependent barrier escape rate of a particle from a two-dimensional metastable potential and show the advantage of this approach in the calculations of quantities that depend on the probability density function.

  7. 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.

  8. M5-branes in the ABJM theory and the Nahm equation

    NASA Astrophysics Data System (ADS)

    Nosaka, Tomoki; Terashima, Seiji

    2012-12-01

    We explicitly construct two classes of the BPS solutions in the Aharony-Bergman-Jafferis-Maldacena action—the funnel type solutions and the ’t Hooft-Polyakov type solutions—and study their physical properties as the M2-M5 bound state. Furthermore, we give a one-to-one correspondence between the solutions of the BPS equation and the ones of an extended Nahm equation which includes the Nahm equation. This enables us to construct infinitely many conserved quantities from the Lax form of the Nahm equation.

  9. 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.

  10. 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.}

  11. 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…

  12. 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.

  13. 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.

  14. 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.

  15. Space-time Dependency of the Time and its Effect on the Relativistic Classical Equation of the String Theory

    NASA Astrophysics Data System (ADS)

    Gholibeigian, Hassan; Amirshahkarami, Abdolazim; Gholibeigian, Kazem

    2017-01-01

    In special relativity theory, time dilates in velocity of near light speed. Also based on ``Substantial motion'' theory of Sadra, relative time (time flux); R = f (mv , σ , τ) , for each atom is momentum of its involved fundamental particles, which is different from the other atoms. In this way, for modification of the relativistic classical equation of string theory and getting more precise results, we should use effect of dilation and contraction of time in equation. So we propose to add two derivatives of the time's flux to the equation as follows: n.tp∂/R ∂ τ +∂2Xμ/(σ , τ) ∂τ2 = n .tp (∂/R ∂ σ ) +c2∂2Xμ/(σ , τ) ∂σ2 In which, Xμ is space-time coordinates of the string, σ & τ are coordinates on the string world sheet, respectively space and time along the string, string's mass m , velocity of string's motion v , factor n depends on geometry of each hidden extra dimension which relates to its own flux time, and tp is Planck's time. AmirKabir University of Technology, Tehran, Iran.

  16. A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state.

    PubMed

    Gross, Joachim

    2009-11-28

    A Helmholtz energy functional for inhomogeneous fluid phases based on the perturbed-chain polar statistical associating fluid theory (PCP-SAFT) equation of state is proposed. The model is supplemented with a capillary wave contribution to the surface tension to account for long-wavelength fluctuations of a vapor-liquid interface. The functional for the dispersive attraction is based on a nonlocal perturbation theory for chain fluids and the difference of the perturbation theory to the dispersion term of the PCP-SAFT equation of state is treated with a local density approximation. This approach suggested by Gloor et al. [Fluid Phase Equilib. 194, 521 (2002)] leads to full compatibility with the PCP-SAFT equation of state. Several levels of approximation are compared for the nonlocal functional of the dispersive attractions. A first-order non-mean-field description is found to be superior to a mean-field treatment, whereas the inclusion of a second-order perturbation term does not contribute significantly to the results. The proposed functional gives excellent results for the surface tension of nonpolar or only moderately polar fluids, such as alkanes, aromatic substances, ethers, and ethanoates. A local density approximation for the polar interactions is sufficient for carbon dioxide as a strongly quadrupolar compound. The surface tension of acetone, as an archetype dipolar fluid, is overestimated, suggesting that a nonisotropic orientational distribution function across an interface should for strong dipolar substances be accounted for.

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

    NASA Astrophysics Data System (ADS)

    Hahn, Y. K.

    2014-12-01

    The self-consistent field theory of collisions is formulated, incorporating the unique dynamics generated by the self-averaged potentials. The bound state Hartree-Fock approach is extended for the first time to scattering states, by properly resolving the principal difficulties of non-integrable continuum orbitals and imposing complex asymptotic conditions. The recently developed asymptotic source theory provides the natural theoretical basis, as the asymptotic conditions are completely transferred to the source terms and the new scattering function is made fullyintegrable. The scattering solutions can then be directly expressed in terms of bound state HF configurations, establishing the relationship between the bound and scattering state solutions. Alternatively, the integrable spin orbitals are generated by constructing the individual orbital equations that contain asymptotic sources and self-averaged potentials. However, the orbital energies are not determined by the equations, and a special channel energy fixing procedure is developed to secure the solutions. It is also shown that the variational construction of the orbital equations has intrinsic ambiguities that are generally associated with the self-consistent approach. On the other hand, when a small subset of open channels is included in the source term, the solutions are only partiallyintegrable, but the individual open channels can then be treated more simply by properly selecting the orbital energies. The configuration mixing and channel coupling are then necessary to complete the solution. The new theory improves the earlier continuum HF model.

  18. 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.

  19. Superfield generating equation of field-antifield formalism as a hyper-gauge theory

    NASA Astrophysics Data System (ADS)

    Batalin, Igor A.; Lavrov, Peter M.

    2017-02-01

    Within a superfield approach, we formulate a simple quantum generating equation of the field-antifield formalism. Then we derive the Schroedinger equation with the Hamiltonian whose Δ -exact part serves as a generator to the quantum master transformations. We show that these generators do satisfy a nice composition law in terms of the quantum antibrackets. We also present an Sp(2) symmetric extension to the main construction, with specific features caused by the principal fact that all basic equations become Sp(2) vector-valued ones.

  20. Perturbation theory for Maxwell's equations with a time-dependent current source

    NASA Astrophysics Data System (ADS)

    Roy, T.; Ghosh, S.; Bhattacharjee, J. K.

    2011-12-01

    Using a set of ideas discussed in the second volume of Feynman Lectures, we develop a perturbation-theoretic scheme for solving Maxwell's equations for time-dependent currents which are switched on at t = 0.

  1. A covariant Fokker-Planck equation for a simple gas from relativistic kinetic theory

    SciTech Connect

    Chacon-Acosta, Guillermo; Dagdug, Leonardo; Morales-Tecotl, Hugo A.

    2010-12-14

    A manifestly covariant Fokker-Planck differential equation is derived for the case of a relativistic simple gas by taking a small momentum transfer approximation within the collision integral of the relativistic Boltzmann equation. We follow closely previous work, with the main difference that we keep manifest covariance at every stage of the analysis. In addition, we use the covariant Juettner distribution function to find a relativistic generalization of the Einstein's fluctuation-dissipation relation.

  2. A Large Deviation, Hamilton-Jacobi Equation Approach to a Statistical Theory for Turbulence

    DTIC Science & Technology

    2012-09-03

    and its associated compressible Euler equations, Comptes Rendus Mathematique , (09 2011): 973. doi: 10.1016/j.crma.2011.08.013 2012/09/03 14:17:15 6...Hamilton-Jacobi PDE is shown to be well-posed. (joint work with T Nguyen, Journal de Mathematique Pures et Appliquees). Future works focusing on large time behavior for such equations is currently under its way. Technology Transfer

  3. 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).

  4. 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

  5. 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.

  6. Generic van der Waals equation of state, modified free volume theory of diffusion, and viscosity of simple liquids.

    PubMed

    Laghaei, Rozita; Nasrabad, Afshin Eskandari; Eu, Byung Chan

    2005-03-31

    The shear viscosity formula derived by the density fluctuation theory in previous papers is computed for argon, krypton, and methane by using the self-diffusion coefficients derived in the modified free volume theory with the help of the generic van der Waals equation of state. In the temperature regime near or above the critical temperature, the density dependence of the shear viscosity can be accounted for by ab initio calculations with the self-diffusion coefficients provided by the modified free volume theory if the minimum (critical) free volume is set equal to the molecular volume and the volume overlap parameter (alpha) is taken about unity in the expression for the self-diffusion coefficient. In the subcritical temperature regime, if the density fluctuation range parameter is chosen appropriately at a temperature, then the resulting expression for the shear viscosity can well account for its density and temperature dependence over the ranges of density and temperature experimentally studied. In the sense that once the density fluctuation range is fixed at a temperature, the theory can account for the experimental data at other subcritical temperatures on the basis of the intermolecular force only; the theory is predictive even in the subcritical regime of temperature. Theory is successfully tested in comparison with experimental data for self-diffusion coefficients and shear viscosity for argon, krypton, and methane.

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

    NASA Astrophysics Data System (ADS)

    Nakatsuji, Hiroshi; Nakashima, Hiroyuki

    2015-05-01

    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.

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

    PubMed

    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.

  9. Langevin dynamics of financial systems: A second-order analysis

    NASA Astrophysics Data System (ADS)

    Canessa, E.

    2001-07-01

    We address the issue of stock market fluctuations within Langevin Dynamics (LD) and the thermodynamics definitions of multifractality in order to study its second-order characterization given by the analogous specific heat Cq, where q is an analogous temperature relating the moments of the generating partition function for the financial data signals. Due to non-linear and additive noise terms within the LD, we found that Cq can display a shoulder to the right of its main peak as also found in the S&P500 historical data which may resemble a classical phase transition at a critical point.

  10. Relativistic theory of spin relaxation mechanisms in the Landau-Lifshitz-Gilbert equation of spin dynamics

    NASA Astrophysics Data System (ADS)

    Mondal, Ritwik; Berritta, Marco; Oppeneer, Peter M.

    2016-10-01

    Starting from the Dirac-Kohn-Sham equation, we derive the relativistic equation of motion of spin angular momentum in a magnetic solid under an external electromagnetic field. This equation of motion can be rewritten in the form of the well-known Landau-Lifshitz-Gilbert equation for a harmonic external magnetic field and leads to a more general magnetization dynamics equation for a general time-dependent magnetic field. In both cases there is an electronic spin-relaxation term which stems from the spin-orbit interaction. We thus rigorously derive, from fundamental principles, a general expression for the anisotropic damping tensor which is shown to contain an isotropic Gilbert contribution as well as an anisotropic Ising-like and a chiral, Dzyaloshinskii-Moriya-like contribution. The expression for the spin relaxation tensor comprises furthermore both electronic interband and intraband transitions. We also show that when the externally applied electromagnetic field possesses spin angular momentum, this will lead to an optical spin torque exerted on the spin moment.

  11. 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.

  12. Localization and visualization of excess chemical potential in statistical mechanical integral equation theory 3D-HNC-RISM.

    PubMed

    Du, Qi-Shi; Liu, Peng-Jun; Huang, Ri-Bo

    2008-02-01

    In this study the excess chemical potential of the integral equation theory, 3D-RISM-HNC [Q. Du, Q. Wei, J. Phys. Chem. B 107 (2003) 13463-13470], is visualized in three-dimensional form and localized at interaction sites of solute molecule. Taking the advantage of reference interaction site model (RISM), the calculation equations of chemical excess potential are reformulized according to the solute interaction sites s in molecular space. Consequently the solvation free energy is localized at every interaction site of solute molecule. For visualization of the 3D-RISM-HNC calculation results, the excess chemical potentials are described using radial and three-dimensional diagrams. It is found that the radial diagrams of the excess chemical potentials are more sensitive to the bridge functions than the radial diagrams of solvent site density distributions. The diagrams of average excess chemical potential provide useful information of solute-solvent electrostatic and van der Waals interactions. The local description of solvation free energy at active sites of solute in 3D-RISM-HNC may broaden the application scope of statistical mechanical integral equation theory in solution chemistry and life science.

  13. 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.

  14. 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.

  15. Solving the transport equation with quadratic finite elements: Theory and applications

    SciTech Connect

    Ferguson, J.M.

    1997-12-31

    At the 4th Joint Conference on Computational Mathematics, the author presented a paper introducing a new quadratic finite element scheme (QFEM) for solving the transport equation. In the ensuing year the author has obtained considerable experience in the application of this method, including solution of eigenvalue problems, transmission problems, and solution of the adjoint form of the equation as well as the usual forward solution. He will present detailed results, and will also discuss other refinements of his transport codes, particularly for 3-dimensional problems on rectilinear and non-rectilinear grids.

  16. 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.

  17. 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).

  18. Non-Gaussian fluctuations and non-Markovian effects in the nuclear fusion process: Langevin dynamics emerging from quantum molecular dynamics simulations.

    PubMed

    Wen, Kai; Sakata, Fumihiko; Li, Zhu-Xia; Wu, Xi-Zhen; Zhang, Ying-Xun; Zhou, Shan-Gui

    2013-07-05

    Macroscopic parameters as well as precise information on the random force characterizing the Langevin-type description of the nuclear fusion process around the Coulomb barrier are extracted from the microscopic dynamics of individual nucleons by exploiting the numerical simulation of the improved quantum molecular dynamics. It turns out that the dissipation dynamics of the relative motion between two fusing nuclei is caused by a non-Gaussian distribution of the random force. We find that the friction coefficient as well as the time correlation function of the random force takes particularly large values in a region a little bit inside of the Coulomb barrier. A clear non-Markovian effect is observed in the time correlation function of the random force. It is further shown that an emergent dynamics of the fusion process can be described by the generalized Langevin equation with memory effects by appropriately incorporating the microscopic information of individual nucleons through the random force and its time correlation function.

  19. Soliton theory of two-dimensional lattices: the discrete nonlinear schrödinger equation.

    PubMed

    Arévalo, Edward

    2009-06-05

    We theoretically investigate the motion of collective excitations in the two-dimensional nonlinear Schrödinger equation with cubic nonlinearity. The form of these excitations for a broad range of parameters is derived. Their evolution and interaction is numerically studied and the modulation instability is discussed. The case of saturable nonlinearity is revisited.

  20. Accurate integral equation theory for the central force model of liquid water and ionic solutions

    NASA Astrophysics Data System (ADS)

    Ichiye, Toshiko; Haymet, A. D. J.

    1988-10-01

    The atom-atom pair correlation functions and thermodynamics of the central force model of water, introduced by Lemberg, Stillinger, and Rahman, have been calculated accurately by an integral equation method which incorporates two new developments. First, a rapid new scheme has been used to solve the Ornstein-Zernike equation. This scheme combines the renormalization methods of Allnatt, and Rossky and Friedman with an extension of the trigonometric basis-set solution of Labik and co-workers. Second, by adding approximate ``bridge'' functions to the hypernetted-chain (HNC) integral equation, we have obtained predictions for liquid water in which the hydrogen bond length and number are in good agreement with ``exact'' computer simulations of the same model force laws. In addition, for dilute ionic solutions, the ion-oxygen and ion-hydrogen coordination numbers display both the physically correct stoichiometry and good agreement with earlier simulations. These results represent a measurable improvement over both a previous HNC solution of the central force model and the ex-RISM integral equation solutions for the TIPS and other rigid molecule models of water.

  1. 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.

  2. Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: Application to silicon dioxide

    DOE PAGES

    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

  3. 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.

  4. Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: Application to silicon dioxide

    NASA Astrophysics Data System (ADS)

    Sjostrom, Travis; Crockett, Scott

    2015-09-01

    The liquid regime equation of state of silicon dioxide SiO2 is calculated via quantum molecular dynamics in the density range of 5 -15 g/cm 3 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.

  5. Equations of motion and boundary conditions of physical meaning of micropolar theory of thin bodies with two small cuts

    NASA Astrophysics Data System (ADS)

    Kantor, M. M.; Nikabadze, M. U.; Ulukhanyan, A. R.

    2013-05-01

    , microrotation waves arise, and the vibration natural modes differ from the classical ones [2, 7, 11-13, 33]. All these phenomena are used to determine material constants of the micropolar theory of elasticity. There are many methods for determining such constants [2, 34]. Since thin bodies (one-, two-, three-, and multilayer structures) are widely used, it is necessary to create new refined microcontinual theories of thin bodies and advanced methods for their computations. In the present paper, various representations of the system of equations of motion are obtained in the micropolar theory of thin bodies with two small parameters in momenta with respect to a system of Legendre polynomials in the case where an arbitrary line is taken for the base. In this connection, a vector parametric equation of the region of a thin body is given for the parametrization under study, different families of bases (frames) are introduced, and expressions for components of the unit tensor of rank two (UTRT) are obtained. Representations of gradient, tensor divergence, equations of motion, and boundary conditions for the considered parametrization are given. Definitions of ( m, n)th-order moment of a variable with respect to an arbitrary system of orthogonal polynomials and a system of Legendre polynomials is given. Expressions for themoments of partial derivatives and several expressions with respect to a system of Legendre polynomials and boundary conditions in moments are obtained.

  6. Development of metal-bonded Langevin transducer using LiNbO3

    NASA Astrophysics Data System (ADS)

    Ito, Hiroshi; Jimbo, Hikaru; Shiotani, Koichi; Sakai, Nagahide

    2016-07-01

    We newly developed a metal-bonded Langevin transducer using LiNbO3 in order to realize a practical high-power LiNbO3 Langevin transducer. It utilizes metal bonding with a lead-free solder as an assembly method for a Langevin transducer, instead of a bolt as used in a conventional bolt-clamped Langevin transducer. The newly developed metal-bonded LiNbO3 Langevin transducer achieved a high vibration velocity of over 1.5 m/s and stable operation. Because of rigid metal bonding, it does not show nonlinear phenomena such as a jump phenomenon and/or a resonant frequency shift.

  7. Simplified Derivation of the Fokker-Planck Equation.

    ERIC Educational Resources Information Center

    Siegman, A. E.

    1979-01-01

    Presents an alternative derivation of the Fokker-Planck equation for the probability density of a random noise process, starting from the Langevin equation. The derivation makes use of the first two derivatives of the Dirac delta function. (Author/GA)

  8. Dynamic systems behaviour analysis and design based on the qualitative theory of differential equations: the Boost power converter case

    NASA Astrophysics Data System (ADS)

    Llibre, Jaume; Spinetti-Rivera, Mario; Colina-Morles, Eliezer

    2015-06-01

    This paper uses the qualitative theory of differential equations to analyse/design the dynamic behaviour of control systems. In particular, the Poincaré compactification and the Poincaré--Hopf theorem are used for analysing the local dynamics near the finite and infinite equilibrium points. As an application, a large signal characterisation of a Boost type power converter in closed loop, including its equilibrium/bifurcation points and its global dynamics, which depends upon the value of the load resistance, is studied.

  9. a Note on Spin Pumping Theory with Landau-Lifshitz Equation Under Quantum Fluctuation; Necessity for Quantization of Localized Spin

    NASA Astrophysics Data System (ADS)

    Nakata, Kouki

    2012-06-01

    We would like to point out the blind spots of the approach combining the spin pumping theory proposed by Tserkovnyak et al. with the Landau-Lifshitz-Gilbert equation; this method has been widely used for interpreting vast experimental results. The essence of the spin pumping effect is the quantum fluctuation. Then, localized spin degrees of freedom should be quantized, i.e. be treated as magnons not as classical variables. Consequently, the precessing ferromagnet can be regarded as a magnon battery. This point of view will be useful for further progress of spintronics.

  10. Stochastic theory of quantum vortex on a sphere.

    PubMed

    Kuratsuji, Hiroshi

    2012-03-01

    A stochastic theory is presented for a quantum vortex in superfluid films coated on a two-dimensional sphere S^{2}. The starting point is the canonical equation of motion (Kirchhoff equation) for a point vortex, which is derived using the time-dependent Landau-Ginzburg theory. The vortex equation, which is equivalent to the spin equation, turns out to be the Langevin equation in presence of random forces. This is converted to the Fokker-Planck (FP) equation for the distribution function of a point vortex by using a functional integral technique. The FP equation is analyzed with special emphasis on the role of the pinning potential. By considering a typical form of the pinning potential, we address two problems: (i) The one is concerning an interplay between strength of the pinning potential and effective temperature, which discriminates the weak and strong coupling scheme to determine the solutions of the FP equation. (ii) The other is concerning a small diffusion limit, for which an asymptotic analysis is given using the functional integral to lead a compact expression of the distribution function. An extension to the vortex in nonspherical geometry is briefly discussed for the case of vortex on a plane and a pseudosphere.

  11. Automatic Generation of Analytic Equations for Vibrational and Rovibrational Constants from Fourth-Order Vibrational Perturbation Theory

    NASA Astrophysics Data System (ADS)

    Matthews, Devin A.; Gong, Justin Z.; Stanton, John F.

    2014-06-01

    The derivation of analytic expressions for vibrational and rovibrational constants, for example the anharmonicity constants χij and the vibration-rotation interaction constants α^B_r, from second-order vibrational perturbation theory (VPT2) can be accomplished with pen and paper and some practice. However, the corresponding quantities from fourth-order perturbation theory (VPT4) are considerably more complex, with the only known derivations by hand extensively using many layers of complicated intermediates and for rotational quantities requiring specialization to orthorhombic cases or the form of Watson's reduced Hamiltonian. We present an automatic computer program for generating these expressions with full generality based on the adaptation of an existing numerical program based on the sum-over-states representation of the energy to a computer algebra context. The measures taken to produce well-simplified and factored expressions in an efficient manner are discussed, as well as the framework for automatically checking the correctness of the generated equations.

  12. Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

    PubMed Central

    Huš, Matej; Munaò, Gianmarco; Urbic, Tomaz

    2014-01-01

    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. PMID:25362323

  13. 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.

  14. 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.

  15. 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.

  16. 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.

    2016-04-01

    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.

  17. Developments in the Theory of Nonlinear First-Order Partial Differential Equations.

    DTIC Science & Technology

    1983-12-01

    weakenings of the classical notion of solution lead to nonuniqueness . However, in view of the way these problems arise in applications - in particular...S(ii) If u and v are uniformly continuous and (H3) holds, then u v. (iii) If u and v are Lipschitz continuous, then u = v. This result in fact...special case of viscosity solutions which are Lipschitz continuous (and hence satisfy the equation almost everywhere). Other uniqueness results

  18. A Kinetic Theory Development of the Equations of Motion of a Diatomic Gas.

    DTIC Science & Technology

    1986-09-01

    excitation, or nuclear excitation. At moderate temperatures, however, both quantum mechanics and statistical thermodynamics show the rigid rotor to be an...distribution function Yf L,’(P , Nt) in the gas phase * space (PNqN) of systems of N molecules is the fundamental equation of classical statistical mechanics ...and Liquids, John Wiley and Sons., New York, 1954. 3. McQuarrie , D. A., Statistical Ther.modynamics, Harper & Row, New York, 1973. h..-A: 4. Bolz, R. G

  19. Equations of state, transport properties, and compositions of argon plasma: combination of self-consistent fluid variation theory and linear response theory.

    PubMed

    Quan, W L; Chen, Q F; Fu, Z J; Sun, X W; Zheng, J; Gu, Y J

    2015-02-01

    A consistent theoretical model that can be applied in a wide range of densities and temperatures is necessary for understanding the variation of a material's properties during compression and heating. Taking argon as an example, we show that the combination of self-consistent fluid variational theory and linear response theory is a promising route for studying warm dense matter. Following this route, the compositions, equations of state, and transport properties of argon plasma are calculated in a wide range of densities (0.001-20 g/cm(3)) and temperatures (5-100 kK). The obtained equations of state and electrical conductivities are found in good agreement with available experimental data. The plasma phase transition of argon is observed at temperatures below 30 kK and density about 2-6g/cm(3). The minimum density for the metallization of argon is found to be about 5.8 g/cm(3), occurring at 30-40 kK. The effects of many-particle correlations and dynamic screening on the electrical conductivity are also discussed through the effective potentials.

  20. The influence of compressibility on the equations of the rapid distortion theory of turbulence

    NASA Astrophysics Data System (ADS)

    Boyd, C.

    1982-02-01

    Batchelor's theory of the effect of rapid distortion on turbulence level in incompressible flow, is extended in order to account for compressibility. The theory was applied to the flow through a wind tunnel contraction cone. Compressibility has only a small effect on the change of turbulence intensity, but it favorably affects the reduction of the percentage of total turbulence. The contraction ratio needed in order to achieve a given reduction in the level of turbulence, or in the level of nonuniformity, decreases as the outlet Mach number increases.

  1. Second order classical perturbation theory for the sticking probability of heavy atoms scattered on surfaces.

    PubMed

    Sahoo, Tapas; Pollak, Eli

    2015-08-14

    A second order classical perturbation theory is developed to calculate the sticking probability of a particle scattered from an uncorrugated thermal surface. An analytic expression for the temperature dependent energy loss of the particle to the surface is derived by employing a one-dimensional generalized Langevin equation. The surface temperature reduces the energy loss, since the thermal surface transfers energy to the particle. Using a Gaussian energy loss kernel and the multiple collision theory of Fan and Manson [J. Chem. Phys. 130, 064703 (2009)], enables the determination of the fraction of particles trapped on the surface after subsequent momentum reversals of the colliding particle. This then leads to an estimate of the trapping probability. The theory is tested for the model scattering of Ar on a LiF(100) surface. Comparison with numerical simulations shows excellent agreement of the analytical theory with simulations, provided that the energy loss is determined by the second order perturbation theory.

  2. 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.

  3. Dynamical ejecta from precessing neutron star-black hole mergers with a hot, nuclear-theory based equation of state

    NASA Astrophysics Data System (ADS)

    Foucart, F.; Desai, D.; Brege, W.; Duez, M. D.; Kasen, D.; Hemberger, D. A.; Kidder, L. E.; Pfeiffer, H. P.; Scheel, M. A.

    2017-02-01

    Neutron star-black hole binaries are among the strongest sources of gravitational waves detectable by current observatories. They can also power bright electromagnetic signals (gamma-ray bursts, kilonovae), and may be a significant source of production of r-process nuclei. A misalignment of the black hole spin with respect to the orbital angular momentum leads to precession of that spin and of the orbital plane, and has a significant effect on the properties of the post-merger remnant and of the material ejected by the merger. We present a first set of simulations of precessing neutron star-black hole mergers using a hot, composition dependent, nuclear-theory based equation of state (DD2). We show that the mass of the remnant and of the dynamical ejecta are broadly consistent with the result of simulations using simpler equations of state, while differences arise when considering the dynamics of the merger and the velocity of the ejecta. We show that the latter can easily be understood from assumptions about the composition of low-density, cold material in the different equations of state, and propose an updated estimate for the ejecta velocity which takes those effects into account. We also present an updated mesh-refinement algorithm which allows us to improve the numerical resolution used to evolve neutron star-black hole mergers.

  4. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

    SciTech Connect

    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{sup −1} (59 μHartree) for excitation energies and 6.799 cm{sup −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.

  5. An Accurate Theory and Simple Fourth Order Governing Equations for Orthotropic and Composite Cylindrical Shells.

    DTIC Science & Technology

    1983-10-01

    following basic equations can be deduced for orthotropic circular cylindrical shells. Let a be the radius of the midsurface of the shell, x, y, z the...axial, circumferential and radial coordinates and a, a the dimensionless midsurface coordinates along lines of curvatures (a - , a - . The threea a...8217The components of strain at an arbitrary point of the shell are related to the midsurface displacements by [8,15,16] e ( 1 v , 3 2w e a a a ,2)- 0 a

  6. Scalar mass stability bound in a simple Yukawa-theory from renormalization group equations

    NASA Astrophysics Data System (ADS)

    Jakovác, A.; Kaposvári, I.; Patkós, A.

    2017-01-01

    Functional renormalization group (FRG) equations are constructed for a simple Yukawa-model with discrete chiral symmetry, including also the effect of a nonzero composite fermion background beyond the conventional scalar condensate. The evolution of the effective potential of the model, generically depending on two invariants, is explored with the help of power series expansions. Systematic investigation of the effect of a class of irrelevant operators on the lower (stability) bound allows a non-perturbative extension of the maximal cutoff value consistent with any given mass of the scalar field.

  7. 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.

  8. 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.

  9. Percolation of clusters with a residence time in the bond definition: Integral equation theory.

    PubMed

    Zarragoicoechea, Guillermo J; Pugnaloni, Luis A; Lado, Fred; Lomba, Enrique; Vericat, Fernando

    2005-03-01

    We consider the clustering and percolation of continuum systems whose particles interact via the Lennard-Jones pair potential. A cluster definition is used according to which two particles are considered directly connected (bonded) at time t if they remain within a distance d, the connectivity distance, during at least a time of duration tau, the residence time. An integral equation for the corresponding pair connectedness function, recently proposed by two of the authors [Phys. Rev. E 61, R6067 (2000)], is solved using the orthogonal polynomial approach developed by another of the authors [Phys. Rev. E 55, 426 (1997)]. We compare our results with those obtained by molecular dynamics simulations.

  10. Improved momentum-transfer theory for ion mobility. 1. Derivation of the fundamental equation.

    PubMed

    Siems, William F; Viehland, Larry A; Hill, Herbert H

    2012-11-20

    For the first time the fundamental ion mobility equation is derived by a bottom-up procedure, with N real atomic ion-atomic neutral collisions replaced by N repetitions of an average collision. Ion drift velocity is identified as the average of all pre- and postcollision velocities in the field direction. To facilitate velocity averaging, collisions are sorted into classes that "cool" and "heat" the ion. Averaging over scattering angles establishes mass-dependent relationships between pre- and postcollision velocities for the cooling and heating classes, and a combined expression for drift velocity is obtained by weighted addition according to relative frequencies of the cooling and heating encounters. At zero field this expression becomes identical to the fundamental low-field ion mobility equation. The bottom-up derivation identifies the low-field drift velocity as 3/4 of the average precollision ion velocity in the field direction and associates the passage from low-field to high-field conditions with the increasing dominance of "cooling" collisions over "heating" collisions. Most significantly, the analysis provides a direct path for generalization to fields of arbitrary strength.

  11. 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.

  12. 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.

  13. Pion-nucleon scattering: from chiral perturbation theory to Roy-Steiner equations

    NASA Astrophysics Data System (ADS)

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

    2016-11-01

    Ever since Weinberg's seminal predictions of the pion-nucleon scattering amplitudes at threshold, this process has been of central interest for the study of chiral dynamics involving nucleons. The scattering lengths or the pion-nucleon σ-term are fundamental quantities characterizing the explicit breaking of chiral symmetry by means of the light quark masses. On the other hand, pion-nucleon dynamics also strongly affects the long-range part of nucleon-nucleon potentials, and hence has a far-reaching impact on nuclear physics. We discuss the fruitful combination of dispersion-theoretical methods, in the form of Roy-Steiner equations, with chiral dynamics to determine pion-nucleon scattering amplitudes at low energies with high precision.*

  14. The Quasi-Maxwellian Equations of General Relativity: Applications to Perturbation Theory

    NASA Astrophysics Data System (ADS)

    Novello, M.; Bittencourt, E.; Salim, J. M.

    2014-12-01

    A comprehensive review of the equations of general relativity in the quasi-Maxwellian (QM) formalism introduced by Jordan, Ehlers and Kundt is presented. Our main interest concerns its applications to the analysis of the perturbation of standard cosmology in the Friedman-Lemaître-Robertson-Walker framework. The major achievement of the QM scheme is its use of completely gauge-independent quantities. We shall see that in the QM-scheme, we deal directly with observable quantities. This reveals its advantage over the old method introduced by Lifshitz that deals with perturbation in the standard framework. For completeness, we compare the QM-scheme to the gauge-independent method of Bardeen, a procedure consisting of particular choices of the perturbed variables as a combination of gauge-dependent quantities.

  15. Republication of: Exact solutions of the field equations of the general theory of relativity

    NASA Astrophysics Data System (ADS)

    Jordan, Pascual; Ehlers, Jürgen; Kundt, Wolfgang

    2009-09-01

    This is an English translation of a paper by Pascual Jordan, Jürgen Ehlers and Wolfgang Kundt, first published in 1960. The original paper was part 1 of a five-part series of articles containing the first summary of knowledge about exact solutions of Einstein’s equations found until then. (The other parts of the series will be printed as Golden Oldies in the future.) The paper has been selected by the Editors of General Relativity and Gravitation for re-publication in the Golden Oldies series of the journal. It is accompanied by an editorial note written by G. F. R. Ellis, and by the biographies of the authors: P. Jordan (written by A. Krasiński) and W. Kundt (written by himself). The biography of J. Ehlers is contained elsewhere in the same issue of GRG, which is devoted to his memory.

  16. 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.

  17. Optically Pumped Coherent Mechanical Oscillators: The Laser Rate Equation Theory and Experimental Verification

    DTIC Science & Technology

    2012-10-23

    mass of the beam, and another variable, the stored energy of phase-locked thermal phonons that are available for ‘lasing’, is given by Ust = gτ ′ tUsat ...whose unsaturated value is Ust,0 = g0τ ′ tUsat . We also include the thermal noise power PN = γ kT/2 in the equation to obtain dUst dt = Ust,0 τ ′t...1− Um Usat ] − Ust τ ′t , dUm dt = [ Ust τ ′ tUsat − γ ] Um + PN. (22) New Journal of Physics 14 (2012) 105022 (http://www.njp.org/) 10 For the

  18. 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.

  19. 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.

  20. 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.

  1. Numerical Computation of Time-Fractional Fokker-Planck Equation Arising in Solid State Physics and Circuit Theory Numerical Computation of Time-Fractional Fokker-Planck Equation Arising in Solid State Physics and Circuit Theory

    NASA Astrophysics Data System (ADS)

    Kumar, Sunil

    2013-12-01

    The main aim of the present work is to propose a new and simple algorithm to obtain a quick and accurate analytical solution of the time fractional Fokker-Plank equation which arises in various fields in natural science, including solid-state physics, quantum optics, chemical physics, theoretical biology, and circuit theory. This new and simple algorithm is an innovative adjustment in Laplace transform algorithm which makes the calculations much simpler and applicable to several practical problems in science and engineering. The proposed scheme finds the solutions without any discretization or restrictive assumptions and is free from round-off errors and therefore reduces the numerical computations to a great extent. Furthermore, several numerical examples are presented to illustrate the accuracy and the stability of the method.

  2. Synthetic Aperture Ladar (SAL): Fundamental Theory, Design Equations for a Satellite System, and Laboratory Demonstration

    DTIC Science & Technology

    2007-11-02

    RICKARD Radio/IR/Optical Sensors Branch Remote Sensing Division MARK BASHKANSKY Optical Physics Branch Optical Sciences Division JONH REINTJES Optical... Wiley & Sons, New York, 1991). 5. C.V. Jakowatz, D.E. Wahl, P.H. Eichel, D.C. Ghiglia, and P.A. Thompson, Spotlight-Mode Synthetic Aperture Radar...Theory for Coherent Laser Radars,” Ap. Opt. 21(18), 3,398 – 3,407, 1982. 14. J.W. Goodman, Statistical Optics (John Wiley & Sons, New York, 1985

  3. 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.

  4. A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics.

    PubMed

    Smith, E R; Müller, E A; Craster, R V; Matar, O K

    2016-12-06

    Molecular dynamics simulations are employed to develop a theoretical model to predict the fluid-solid contact angle as a function of wall-sliding speed incorporating thermal fluctuations. A liquid bridge between counter-sliding walls is studied, with liquid-vapour interface-tracking, to explore the impact of wall-sliding speed on contact angle. The behaviour of the macroscopic contact angle varies linearly over a range of capillary numbers beyond which the liquid bridge pinches off, a behaviour supported by experimental results. Nonetheless, the liquid bridge provides an ideal test case to study molecular scale thermal fluctuations, which are shown to be well described by Gaussian distributions. A Langevin model for contact angle is parametrised to incorporate the mean, fluctuation and auto-correlations over a range of sliding speeds and temperatures. The resulting equations can be used as a proxy for the fully-detailed molecular dynamics simulation allowing them to be integrated within a continuum-scale solver.

  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.

  6. 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.

    2016-06-01

    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.

  7. Dulac's memoir "On limit cycles" and related problems of the local theory of differential equations

    NASA Astrophysics Data System (ADS)

    Il'yashenko, Yu S.

    1985-12-01

    CONTENTSIntroductionChapter I. Dulac's theorem and its generalization § 1. Definitions § 2. Reduction of the finiteness problem to the study of a neighbourhood of a compound cycle with elementary singular points § 3. Correspondence maps § 4. Composition of correspondence maps § 5. Remarks on Dulac's theory § 6. Two finiteness theoremsChapter II. Smooth orbital classification of elementary singular points of plane vector fields § 1. Survey of known results and sketch of a proof of the classification theorem § 2. Formal normal forms § 3. Proof of the classification theorem for degenerate elementary singular pointsConclusionAppendix. Example of a flat quadratic system having four limit cycles (after Shi Sonling)References

  8. Thermodynamic of fluids from a general equation of state: the molecular discrete perturbation theory.

    PubMed

    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.

  9. 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.

  10. A patient satisfaction theory and its robustness across gender in emergency departments: a multigroup structural equation modeling investigation.

    PubMed

    Aragon, Stephen J; Gesell, Sabina B

    2003-01-01

    This investigation tested the patient-centered Primary Provider Theory of Patient Satisfaction across gender in national random samples of emergency patients. Using multigroup structural equation modeling, the results supported the model's robustness. Physician service, waiting time, and nursing satisfaction explained 48%, 41%, and 11% of overall satisfaction plus 92% and 93% of female and male satisfaction, respectively. Unit increases in physician service satisfaction increased waiting time, nursing, and overall satisfaction by 0.991, 0.844, and 1.031 units, respectively. Unit increases in waiting time satisfaction increased nursing and overall satisfaction by 0.417 and 0.685 units, respectively. A unit increase in nursing satisfaction increased overall service satisfaction by 0.221 units. The investigation offers an alternative paradigm for measuring and achieving emergency department satisfaction, hierarchically related to patient expectations, where the primary provider has the greatest clinical utility to patients, followed by waiting for the primary provider, and then by nursing service.

  11. Solution of Linearized Drift Kinetic Equations in Neoclassical Transport Theory by the Method of Matched Asymptotic Expansions

    NASA Astrophysics Data System (ADS)

    Wong, S. K.; Chan, V. S.; Hinton, F. L.

    2001-10-01

    The classic solution of the linearized drift kinetic equations in neoclassical transport theory for large-aspect-ratio tokamak flux-surfaces relies on the variational principle and the choice of ``localized" distribution functions as trialfunctions.(M.N. Rosenbluth, et al., Phys. Fluids 15) (1972) 116. Somewhat unclear in this approach are the nature and the origin of the ``localization" and whether the results obtained represent the exact leading terms in an asymptotic expansion int he inverse aspect ratio. Using the method of matched asymptotic expansions, we were able to derive the leading approximations to the distribution functions and demonstrated the asymptotic exactness of the existing results. The method is also applied to the calculation of angular momentum transport(M.N. Rosenbluth, et al., Plasma Phys. and Contr. Nucl. Fusion Research, 1970, Vol. 1 (IAEA, Vienna, 1971) p. 495.) and the current driven by electron cyclotron waves.

  12. Integral Equation Theory of Molecular Solvation Coupled with Quantum Mechanical/Molecular Mechanics Method in NWChem Package

    SciTech Connect

    Chuev, Gennady N.; Valiev, Marat; Fedotova, Marina V.

    2012-04-10

    We have developed a hybrid approach based on a combination of integral equation theory of molecular liquids and QM/MM methodology in NorthWest computational Chemistry (NWChem) software package. We have split the evaluations into conse- quent QM/MM and statistical mechanics calculations based on the one-dimensional reference interaction site model, which allows us to reduce signicantly the time of computation. The method complements QM/MM capabilities existing in the NWChem package. The accuracy of the presented method was tested through com- putation of water structure around several organic solutes and their hydration free energies. We have also evaluated the solvent effect on the conformational equilibria. The applicability and limitations of the developed approach are discussed.

  13. Comparison of Stochastic Theory and DNS for the Relative Motion of High-Inertia Particle Pairs in Isotropic Turbulence

    NASA Astrophysics Data System (ADS)

    Rani, Sarma; Dhariwal, Rohit; Koch, Donald

    2016-11-01

    In an earlier work, we derived closures in the limit of high Stokes number for the diffusivity tensor in the PDF equation for particle pairs. The diffusivity contained the time integral of the Eulerian two-time correlation of fluid relative velocities seen by pairs that are nearly stationary.The two-time correlation was analytically resolved through the approximation that the temporal change in the fluid relative velocities seen by a pair occurs principally due to the advection of smaller eddies past the pair by large scale eddies. Two diffusivity expressions were obtained based on whether the pair center of mass remained fixed during flow time scales, or moved in response to integral-scale eddies. A quantitative analysis of the stochastic theory is performed through a comparison of the pair statistics obtained using Langevin simulations with those from DNS. Langevin simulations of particle pair dispersion were performed using the diffusivity closures for four particle Stokes numbers based on the Kolmogorov time-scale, Stη = 10 , 20 , 40 , 80 and at two Taylor micro-scale Reynolds numbers Reλ = 76 , 131 . Statistics such as RDF, PDF, variance and kurtosis of particle-pair relative velocities were computed using both Langevin and DNS runs, and compared.

  14. Toward order-by-order calculations of the nuclear and neutron matter equations of state in chiral effective field theory

    NASA Astrophysics Data System (ADS)

    Sammarruca, F.; Coraggio, L.; Holt, J. W.; Itaco, N.; Machleidt, R.; Marcucci, L. E.

    2015-05-01

    We calculate the nuclear and neutron matter equations of state from microscopic nuclear forces at different orders in chiral effective field theory and with varying momentum-space cutoff scales. We focus attention on how the order-by-order convergence depends on the choice of resolution scale and the implications for theoretical uncertainty estimates on the isospin asymmetry energy. Specifically we study the equations of state using consistent NLO and N2LO (next-to-next-to-leading order) chiral potentials where the low-energy constants cD and cE associated with contact vertices in the N2LO chiral three-nucleon force are fitted to reproduce the binding energies of H3 and He3 as well as the beta-decay lifetime of H3 . At these low orders in the chiral expansion there is little sign of convergence, while an exploratory study employing the N3LO two-nucleon force together with the N2LO three-nucleon force give first indications for (slow) convergence with low-cutoff potentials and poor convergence with higher-cutoff potentials. The consistent NLO and N2LO potentials described in the present work provide the basis for estimating theoretical uncertainties associated with the order-by-order convergence of nuclear many-body calculations in chiral effective field theory.

  15. Semiconductor laser theory with many-body effects

    SciTech Connect

    Haug, H.; Gayg, G.; Koch, S.W.

    1989-02-15

    A description of the electron-hole plasma of a semiconductor laser is developed that includes the many-body effects due to the Coulomb interactions. In particular, the plasma density-dependent band-gap renormalization, the broadening due to intraband scattering, and the Coulomb enhancement are included and evaluated for three- and two-dimensional semiconductor structures. Because of the short intraband scattering relaxation time one can eliminate the interband polarization adiabatically and at the same time introduce a hydrodynamic description of the interband kinetics. From this general formulation a diffusion equation for the carrier density is derived. The resulting ambipolar diffusion coefficient decreases with the laser intensity due to the reduction of the electron drift. The present semiclassical theory is completed by the laser field equations and by the addition of Langevin fluctuations.

  16. The relaxed Einstein equations in the context of a mixed UV-IR modified theory of gravity

    NASA Astrophysics Data System (ADS)

    Dirkes, Alain

    2017-03-01

    In this article we will modify the Einstein field equations by promoting Newton’s constant G to a covariant differential operator {{G} Λ }≤ft({{\\square}g}\\right) composed of two terms which operate in different energy regimes (IR and UV). The IR term inside the covariant differential operator acts like a high-pass filter with a macroscopic distance filter scale \\sqrt{ Λ } and effectively degravitates energy sources characterized by wavelengths larger than the filter scale. While this term is predominant for cosmological energy processes it is almost inessential on astrophysical scales where the UV contribution inside {{G} Λ }≤ft({{\\square}g}\\right) leads to much stronger deviations compared to GR. In the context of this particular theory of gravity we work out the effective relaxed Einstein equations, the effective 1.5 post-Newtonian near zone mass for n-body systems as well as the IR and UV modified Schwarzschild metrics. We use these results in the context of the Double Pulsar binary system and observe that we recover, in the limit of vanishing UV-IR modification parameters, the corresponding general relativistic results.

  17. 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.

  18. Theory of dynamic arrest in colloidal mixtures

    NASA Astrophysics Data System (ADS)

    Juárez-Maldonado, R.; Medina-Noyola, M.

    2008-05-01

    We present a first-principles theory of dynamic arrest in colloidal mixtures based on the multicomponent self-consistent generalized Langevin equation theory of colloid dynamics [M. A. Chávez-Rojo and M. Medina-Noyola, Phys. Rev. E 72, 031107 (2005); M. A. Chávez-Rojo and M. Medina-Noyola, Phys. Rev. E76, 039902 (2007)]. We illustrate its application with a description of dynamic arrest in two simple model colloidal mixtures: namely, hard-sphere and repulsive Yukawa binary mixtures. Our results include observation of the two patterns of dynamic arrest, one in which both species become simultaneously arrested and the other involving the sequential arrest of the two species. The latter case gives rise to mixed states in which one species is arrested while the other species remains mobile. We also derive the (”bifurcation” or fixed-point”) equations for the nonergodic parameters of the system, which takes the surprisingly simple form of a system of coupled equations for the localization length of the particles of each species. The solution of this system of equations indicates unambiguously which species is arrested (finite localization length) and which species remains ergodic (infinite localization length). As a result, we are able to draw the entire ergodic-nonergodic phase diagram of the binary hard-sphere mixture.

  19. Heat dissipation and information flow for delayed bistable Langevin systems near coherence resonance.

    PubMed

    Xiao, Tiejun

    2016-11-01

    In this paper, stochastic thermodynamics of delayed bistable Langevin systems near coherence resonance is discussed. We calculate the heat dissipation rate and the information flow of a delayed bistable Langevin system under various noise intensities. Both the heat dissipation rate and the information flow are found to be bell-shaped functions of the noise intensity, which implies that coherence resonance manifests itself in the thermodynamic properties.

  20. An extension of the theory of planned behavior to predict pedestrians' violating crossing behavior using structural equation modeling.

    PubMed

    Zhou, Hongmei; Romero, Stephanie Ballon; Qin, Xiao

    2016-10-01

    This paper aimed to examine pedestrians' self-reported violating crossing behavior intentions by applying the theory of planned behavior (TPB). We studied the behavior intentions regarding instrumental attitude, subjective norm, perceived behavioral control, the three basic components of TPB, and extended the theory by adding new factors including descriptive norm, perceived risk and conformity tendency to evaluate their respective impacts on pedestrians' behavior intentions. A questionnaire presented with a scenario that pedestrians crossed the road violating the pedestrian lights at an intersection was designed, and the survey was conducted in Dalian, China. Based on the 260 complete and valid responses, reliability and validity of the data for each question was evaluated. The data were then analyzed by using the structural equation modeling (SEM). The results showed that people had a negative attitude toward the behavior of violating road-crossing rules; they perceived social influences from their family and friends; and they believed that this kind of risky behavior would potentially harm them in a traffic accident. The results also showed that instrumental attitude and subjective norm were significant in the basic TPB model. After adding descriptive norm, subjective norm was no more significant. Other models showed that conformity tendency was a strong predictor, indicating that the presence of other pedestrians would influence behavioral intention. The findings could help to design more effective interventions and safety campaigns, such as changing people's attitude toward this violation behavior, correcting the social norms, increasing their safety awareness, etc. in order to reduce pedestrians' road crossing violations.

  1. The complex Langevin analysis of spontaneous symmetry breaking induced by complex fermion determinant

    NASA Astrophysics Data System (ADS)

    Ito, Yuta; Nishimura, Jun

    2016-12-01

    In many interesting physical systems, the determinant which appears from integrating out fermions becomes complex, and its phase plays a crucial role in the deter-mination of the vacuum. An example of this is QCD at low temperature and high density, where various exotic fermion condensates are conjectured to form. Another example is the Euclidean version of the type IIB matrix model for 10d superstring theory, where spontaneous breaking of the SO(10) rotational symmetry down to SO(4) is expected to occur. When one applies the complex Langevin method to these systems, one encounters the singular-drift problem associated with the appearance of nearly zero eigenvalues of the Dirac operator. Here we propose to avoid this problem by deforming the action with a fermion bilinear term. The results for the original system are obtained by extrapolations with respect to the deformation parameter. We demonstrate the power of this approach by applying it to a simple matrix model, in which spontaneous symmetry breaking from SO(4) to SO(2) is expected to occur due to the phase of the complex fermion determinant. Unlike previous work based on a reweighting-type method, we are able to determine the true vacuum by calculating the order parameters, which agree with the prediction by the Gaussian expansion method.

  2. A Langevin model for the Dynamic Contact Angle Parameterised Using Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Smith, Edward; Muller, Erich; Craster, Richard; Matar, Omar

    2016-11-01

    An understanding of droplet spreading is essential in a diverse range of applications, including coating processes, dip feed reactors, crop spraying and biomedical treatments such as surfactant replacement theory. The default modelling tools for engineering fluid dynamics assume that the continuum hypothesis is valid. The contact line motion is very difficult to capture in this paradigm and requires some form of closure model, often tuned a priori to experiments. Molecular dynamics (MD), by assuming only an inter-molecular potential, reproduces the full detail of the three-phase contact line with no additional modelling assumptions. This provides an ideal test-bed to understand contact line motion. In this talk, MD results for a sheared liquid bridge are presented. The evolution and fluctuations of the dynamic contact angle are paramterised over a range of wall sliding speeds and temperatures. A Langevin model is proposed to reproduce the fluctuations and evolution of the contact angle. Results from this model are compared to molecular simulation data showing excellent agreement. The potential applications of this model, as well as limitation and possible extensions, are discussed. EPSRC UK platform Grant MACIPh (EP/L020564/1).

  3. Thermal balance and quantum heat transport in nanostructures thermalized by local Langevin heat baths.

    PubMed

    Sääskilahti, K; Oksanen, J; Tulkki, J

    2013-07-01

    Modeling of thermal transport in practical nanostructures requires making tradeoffs between the size of the system and the completeness of the model. We study quantum heat transfer in a self-consistent thermal bath setup consisting of two lead regions connected by a center region. Atoms both in the leads and in the center region are coupled to quantum Langevin heat baths that mimic the damping and dephasing of phonon waves by anharmonic scattering. This approach treats the leads and the center region on the same footing and thereby allows for a simple and physically transparent thermalization of the system, enabling also perfect acoustic matching between the leads and the center region. Increasing the strength of the coupling reduces the mean-free path of phonons and gradually shifts phonon transport from ballistic regime to diffusive regime. In the center region, the bath temperatures are determined self-consistently from the requirement of zero net energy exchange between the local heat bath and each atom. By solving the stochastic equations of motion in frequency space and averaging over noise using the general fluctuation-dissipation relation derived by Dhar and Roy [J. Stat. Phys. 125, 801 (2006)], we derive the formula for thermal current, which contains the Caroli formula for phonon transmission function and reduces to the Landauer-Büttiker formula in the limit of vanishing coupling to local heat baths. We prove that the bath temperatures measure local kinetic energy and can, therefore, be interpreted as true atomic temperatures. In a setup where phonon reflections are eliminated, the Boltzmann transport equation under gray approximation with full phonon dispersion is shown to be equivalent to the self-consistent heat bath model. We also study thermal transport through two-dimensional constrictions in square lattice and graphene and discuss the differences between the exact solution and linear approximations.

  4. 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.

  5. The Wheeler-Dewitt Equation for the Heterotic Superstring Theory Including Terms Quartic in the Riemann Tensor

    NASA Astrophysics Data System (ADS)

    Pollock, M. D.

    The Wheeler-DeWitt equation for the wave function of the Universe Ψ can be derived for the heterotic superstring, after reduction of the effective action, including terms hat { R}4 quartic in the Riemann tensor, from ten dimensions to { D} = M+1 dimensions, where { D} < 10. If the compactified space is Ricci flat, then no terms R3 appear, since the coefficient of hat { R}3 in the ten-dimensional action vanishes. The reduced Lagrangian, ignoring all non-gravitational fields, is then L=(16πG)-1R+a2R2+a4α‧2R4, where G is the Newton gravitational constant, α‧ is the Regge slope parameter, and a2 and a4 are dimensionless coefficients. Including only the first two terms, in the Friedmann space-time ds2=dt2-e2α(t)dx2, leads to the Schrödinger equation i∂Ψ/∂t=[-AMe-Mα∂2/∂ξ2+ VM,K(α, ξ)]Ψ, where AM is a positive constant, ξ≡dα/dt and K is the curvature of the M-space dx2. After the Wick rotation t = ∓ ĩ {t}, ξ = ± ĩ {ξ } , this equation becomes ± ∂ Ψ /∂ ˜ {t} = [-AM e{- Mα } ∂ 2/∂ ˜ {ξ }2 + ˜ {V}M,K (α ,˜ {ξ })]Ψ , where ˜ {V}M,K(α ,˜ {ξ }) = -VM,K (α ,± iξ ). The requirement that both V and ˜ {V} are positive semi-definite leads to the conditions M=3, K=0, which state that space is three-dimensional and flat. Here, a more complete Schrödinger equation is derived, via a perturbative treatment of the terms a4α‧2R4, which lifts the degeneracy of the potential V3,0 under Wick rotations, the Lorentzian signature being energetically favoured over the Euclidean signature. This corroborates results concerning supersymmetry and the quantum mechanical consistency of the string theory on the world sheet, for which the Lorentzian signature is also necessary, as it is argued to be for the Feynman path-integral formulation of Ψ.

  6. 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

  7. Evaluation of the telegrapher's equation and multiple-flux theories for calculating the transmittance and reflectance of a diffuse absorbing slab.

    PubMed

    Kong, Steven H; Shore, Joel D

    2007-03-01

    We study the propagation of light through a medium containing isotropic scattering and absorption centers. With a Monte Carlo simulation serving as the benchmark solution to the radiative transfer problem of light propagating through a turbid slab, we compare the transmission and reflection density computed from the telegrapher's equation, the diffusion equation, and multiple-flux theories such as the Kubelka-Munk and four-flux theories. Results are presented for both normally incident light and diffusely incident light. We find that we can always obtain very good results from the telegrapher's equation provided that two parameters that appear in the solution are set appropriately. We also find an interesting connection between certain solutions of the telegrapher's equation and solutions of the Kubelka-Munk and four-flux theories with a small modification to how the phenomenological parameters in those theories are traditionally related to the optical scattering and absorption coefficients of the slab. Finally, we briefly explore how well the theories can be extended to the case of anisotropic scattering by multiplying the scattering coefficient by a simple correction factor.

  8. Evolution equation for the B-meson distribution amplitude in the heavy-quark effective theory in coordinate space

    SciTech Connect

    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 {mu} with smaller interquark separations zt (z{<=}1). This formula allows us to present rigorous calculation of the B-meson DA at the factorization scale {approx}{radical}(m{sub b{Lambda}QCD}) for t less than {approx}1 GeV{sup -1}, using the recently obtained operator product expansion of the DA as the input at {mu}{approx}1 GeV. We also derive the master formula, which reexpresses the integrals of the DA at {mu}{approx}{radical}(m{sub b{Lambda}QCD}) for the factorization formula by the compact integrals of the DA at {mu}{approx}1 GeV.

  9. 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

    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.

  10. Equation of state of warm dense deuterium and its isotopes from density-functional theory molecular dynamics.

    PubMed

    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 0.5g/cm^{3} and up to 10 eV at mass densities as low as 0.2g/cm^{3}. 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 0.2g/cm^{3}. 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, 0.1g/cm^{3} and 0.3g/cm^{3}, 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.

  11. Fractal and generalized Fokker–Planck equations: description of the characterization of anomalous diffusion in magnetic resonance imaging

    NASA Astrophysics Data System (ADS)

    Sau Fa, Kwok

    2017-03-01

    Recently, fractal and generalized Fokker–Planck equations have been the subject of considerable interest. In this work, the fractal and generalized Fokker–Planck equations connected with the Langevin equation and continuous time random walk model are considered. Descriptions and applications of these models to the fixed samples of the mouse brain using magnetic resonance imaging (MRI) are discussed.

  12. Testing the social cognitive career theory in Thai nurses' interest to become nurse educators: A structural equation modeling analysis.

    PubMed

    Thungjaroenkul, Petsunee; G Cummings, Greta; Tate, Kaitlyn

    2016-09-01

    A shortage of nurse educators generates a systemic problem in nursing education. A model to develop interventions directed at enhancing graduate nursing student interest in assuming a future faculty role is needed. This study used a social cognitive career theory perspective to examine the effects of past performance in teaching and supervision, social influence, observing others teaching, perceived task demands for nurse educators, self-efficacy, and outcome expectations on Thai graduate nursing students' (n=236) interest to become a nurse educator. Results of structural equation modeling analyses revealed that social influence and past performance in teaching and supervision had significant effects on interest to become a nurse educator when mediated by self-efficacy and outcome expectations. Observing others teaching and perceived task demands for nurse educators did not significantly predict interest in faculty roles. These findings provide new knowledge about factors and their influence on the development of interest to assume faculty roles. Implications for nursing education include the design of feasible graduate curricula that enhance students' abilities in faculty role and increases valuation of teaching careers.

  13. 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.

  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

    2015-09-08

    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.

  15. Predicting organic food consumption: A meta-analytic structural equation model based on the theory of planned behavior.

    PubMed

    Scalco, Andrea; Noventa, Stefano; Sartori, Riccardo; Ceschi, Andrea

    2017-05-01

    During the last decade, the purchase of organic food within a sustainable consumption context has gained momentum. Consequently, the amount of research in the field has increased, leading in some cases to discrepancies regarding both methods and results. The present review examines those works that applied the theory of planned behavior (TPB; Ajzen, 1991) as a theoretical framework in order to understand and predict consumers' motivation to buy organic food. A meta-analysis has been conducted to assess the strength of the relationships between attitude, subjective norms, perceived behavioral control, and intention, as well as between intention and behavior. Results confirm the major role played by individual attitude in shaping buying intention, followed by subjective norms and perceived behavioral control. Intention-behavior shows a large effect size, few studies however explicitly reported such an association. Furthermore, starting from a pooled correlation matrix, a meta-analytic structural equation model has been applied to jointly evaluate the strength of the relationships among the factors of the original model. Results suggest the robustness of the TPB model. In addition, mediation analysis indicates a potential direct effect from subjective norms to individual attitude in the present context. Finally, some issues regarding methodological aspects of the application of the TPB within the context of organic food are discussed for further research developments.

  16. Dissipation of the tilting degree of freedom in heavy-ion-induced fission from four-dimensional Langevin dynamics

    NASA Astrophysics Data System (ADS)

    Nadtochy, P. N.; Ryabov, E. G.; Cheredov, A. V.; Adeev, G. D.

    2016-10-01

    A stochastic approach based on four-dimensional Langevin fission dynamics is applied to the calculation of a wide set of experimental observables of excited compound nuclei from 199Pb to 248Cf formed in reactions induced by heavy ions. In the model under investigation, the tilting degree of freedom ( K coordinate) representing the projection of the total angular momentum onto the symmetry axis of the nucleus is taken into account in addition to three collective shape coordinates introduced on the basis of {c,h,α} parametrization. The evolution of the K coordinate is described by means of the Langevin equation in the overdamped regime. The friction tensor for the shape collective coordinates is calculated under the assumption of the modified version of the one-body dissipation mechanism, where the reduction coefficient ks of the contribution from the "wall" formula is introduced. The calculations are performed both for the constant values of the coefficient ks and for the coordinate-dependent reduction coefficient ks(q) which is found on the basis of the "chaos-weighted wall formula". Different possibilities of the deformation-dependent dissipation coefficient (γK) for the K coordinate are investigated. The presented results demonstrate that an impact of the ks and γK parameters on the calculated observable fission characteristics can be selectively probed. It was found that it is possible to describe the experimental data consistently with the deformation-dependent γK(q) coefficient for shapes featuring a neck, which predicts quite small values of γK=0.0077 (MeV zs)-1/2 and constant γK=0.1-0.4 (MeV zs)-1/2 for compact shapes featuring no neck.

  17. Applications of deuterium-tritium equation of state based on density functional theory in inertial confinement fusion

    SciTech Connect

    Wang, Cong; He, Xian-Tu; Ye, Wen-Hua; Zhang, Ping; Fan, Zheng-Feng

    2015-06-15

    An accurate equation of state for deuterium-tritium mixture is of crucial importance in inertial confinement fusion. The equation of state can determine the compressibility of the imploding target and the energy deposited into the fusion fuel. In the present work, a new deuterium-tritium equation of state, which is calculated according to quantum molecular dynamic and orbital free molecular dynamic simulations, has been used to study the target implosion hydrodynamics. The results indicate that the peak density predicted by the new equation of state is ∼10% higher than the quotidian equation of state data. During the implosion, the areal density and neutron yield are also discussed.

  18. Chain entanglements. I. Theory

    NASA Astrophysics Data System (ADS)

    Fixman, Marshall

    1988-09-01

    A model of concentrated polymer solution dynamics is described. The forces in a linear generalized Langevin equation for the motion of a probe chain are derived on the assumption that all relaxation of the forces is due to motion of the surrounding matrix. Vicinal chain displacements are classified as viscoelastic deformation, reptation, and minor residual fluctuations. The latter provide a torsional relaxation of the primitive path that minimizes the significance of transverse forces on the probe chain. All displacements of vicinal segments are assumed proportional to the forces that they exert on the probe chain. In response to an external force, the displacement of the probe chain relative to a laboratory frame is increased by viscoelastic deformation of the matrix, but reptative diffusion relative to the deforming matrix is slowed down. The net effect on translational diffusion is negligible if the probe and vicinal chains have the same chain length N, but the friction constant for reptative motion is increased by a factor N1-xs. xs=1/2 if Gaussian conformational statistics applies during the disengagement process, while xs =0.6 if excluded volume statistics applies. The translational friction constant is βp ˜N2, as in reptation theory, but the viscosity is η˜N4-xs . The persistence of entanglements during the translational diffusion of the probe chain across many radii of gyration is rationalized pictorially in terms of correlated reptative motion of the probe and vicinal chains.

  19. The Langevin Hull: Constant pressure and temperature dynamics for non-periodic systems.

    PubMed

    Vardeman, Charles F; Stocker, Kelsey M; Gezelter, J Daniel

    2011-04-12

    We have developed a new isobaric-isothermal (NPT) algorithm which applies an external pressure to the facets comprising the convex hull surrounding the system. A Langevin thermostat is also applied to the facets to mimic contact with an external heat bath. This new method, the "Langevin Hull", can handle heterogeneous mixtures of materials with different compressibilities. These systems are problematic for traditional affine transform methods. The Langevin Hull does not suffer from the edge effects of boundary potential methods, and allows realistic treatment of both external pressure and thermal conductivity due to the presence of an implicit solvent. We apply this method to several different systems including bare metal nanoparticles, nanoparticles in an explicit solvent, as well as clusters of liquid water. The predicted mechanical properties of these systems are in good agreement with experimental data and previous simulation work.

  20. 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

  1. Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

    SciTech Connect

    Epifanovsky, Evgeny; Klein, Kerstin; Gauss, Jürgen; Stopkowicz, Stella; 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.

  2. Theory of the orbital Kondo effect with assisted hopping in strongly correlated electron systems: Parquet equations, superconductivity, and mass enhancement

    NASA Astrophysics Data System (ADS)

    Penc, K.; Zawadowski, A.

    1994-10-01

    The orbital Kondo effect is treated in a model where, additional to the conduction band, there are localized orbitals close to the Fermi energy. If the hopping between the conduction band and the localized heavy orbitals depends on the occupation of the atomic orbitals in the conduction band, then orbital Kondo correlation occurs. The noncommutative nature of the coupling required for the Kondo effect is formally due to the form factors associated with the assisted hopping, which in the momentum representation depends on the momenta of the conduction electrons involved. The leading logarithmic vertex corrections are due to the local Coulomb interaction between the electrons on the heavy orbital and in the conduction band. The renormalized vertex functions are obtained as a solution of a closed set of differential equations and they show power behavior. The amplitude of large renormalization is determined by an infrared cutoff due to finite energy and dispersion of the heavy particles. The enhanced assisted hopping rate results in mass enhancement and attractive interaction in the conduction band. The superconductivity transition temperature calculated is largest for the intermediate mass enhancement, m*/m~=2-3. For larger mass enhancement the small one-particle weight (Z) in the Green's function reduces the transition temperature, which may be characteristic for other models as well. The theory is developed for different one-dimensional and square-lattice models, but the applicability is not limited to them. In the one-dimensional case charge- and spin-density susceptibilities are also discussed. Good candidates for the heavy orbital are f bands in the heavy fermionic systems and nonbonding oxygen orbitals in high-temperature superconductors and different flatbands in the quasi-one-dimensional organic conductors.

  3. New Hyperon Equations of State for Supernovae and Neutron Stars in Density-dependent Hadron Field Theory

    NASA Astrophysics Data System (ADS)

    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 npΛphi case the repulsive hyperon-hyperon interaction mediated by the strange phi 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 (10-12 to ~1 fm-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 ⊙ maximum mass neutron star for the npΛphi case, whereas that for the npΛ case is 1.95 M ⊙. The npΛphi EoS represents the first supernova EoS table involving hyperons that is directly compatible with the recently measured 2 M ⊙ neutron stars.

  4. 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.

  5. Local self-consistent Ornstein-Zernike integral equation theory and application to a generalized Lennard-Jones potential.

    PubMed

    Zhou, Shiqi

    2010-09-09

    Local self-consistent Ornstein-Zernike (OZ) integral equation theory (IET) provides a rapid and easy route for obtaining independently thermodynamic and structural information for a single state point. Because of neglect of information of neighboring state points in determining a self-consistent adjustable parameter performance of the local self-consistent OZ IET is somewhat vulnerable and worthy of intensive investigation. For this reason, we have performed Monte Carlo simulations to obtain thermodynamic and structural properties of fluid with a generalized Lennard-Jones potential, and the present simulation results are employed to verify the quality of a local version of a recently developed global self-consistent OZ IET and a local expression for computation of excess chemical potential directly from the structural functions of the state point of interest. Comprehensive comparison and analysis demonstrate the following (i) the present local self-consistent OZ IET performs quite well for calculation of pressure and excess internal energy; (ii) using the same structural functions from the present local self-consistent OZ IET, the previously derived local expression by the present author has by and large the same accuracy in calculating the excess chemical potential as an exact virial formula for the pressure; (iii) although the excellent performance exhibited for the above thermodynamic quantities persists to very low temperature and very short-ranged potential and remains even in the liquid-solid coexistence region, the excess Helmholtz free energy calculated from the pressure and excess chemical potential shows evident inaccuracy for a density-temperature combination deep in the liquid-solid coexistence region, and this makes it necessary to derive a local formulation for the excess free energy.

  6. 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.

  7. Wavy film flows down an inclined plane: perturbation theory and general evolution equation for the film thickness.

    PubMed

    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.

  8. 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.

  9. On reconstruction of the Ito-like equation from persistent time series

    NASA Astrophysics Data System (ADS)

    Czechowski, Zbigniew

    2013-12-01

    The Langevin equation with finite-range persistence was introduced as a macroscopic model of various geophysical phenomena. The modified histogram procedure (MHP) of reconstruction of the equation from time series was proposed. An efficiency of MHP was tested on artificial persistent time series (with short and long-tail distributions) generated by different Ito-like equations. For an exemplary geophysical time series, the appropriate Ito-like equation was reconstructed.

  10. Finite-temperature extension of the quasicontinuum method using Langevin dynamics: entropy losses and analysis of errors

    NASA Astrophysics Data System (ADS)

    Marian, J.; Venturini, G.; Hansen, B. L.; Knap, J.; Ortiz, M.; Campbell, G. H.

    2010-01-01

    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=\\case{1}{2}) method, which is parametrized to ensure overdamped dynamics. In this fashion, spurious heating due to reflected vibrations is suppressed, leading to stable canonical trajectories. To estimate the errors introduced by the QC reduction in the resulting dynamics, we have quantified the vibrational entropy losses in Al uniform meshes by calculating the thermal expansion coefficient for a number of conditions. We find that the entropic depletion introduced by coarsening varies linearly with the element size and is independent of the nodal cluster diameter. We rationalize the results in terms of the system, mesh and cluster sizes within the framework of the quasiharmonic approximation. The limitations of the method and alternatives to mitigate the errors introduced by coarsening are discussed. This work represents the first of a series of studies aimed at developing a fully non-equilibrium finite-temperature extension of QC.

  11. Phenomenological theory of kinetic friction for the solid lubricant film

    NASA Astrophysics Data System (ADS)

    Braun, O. M.

    2008-07-01

    Molecular dynamics based on the Langevin equations with the coordinate- and velocity-dependent damping coefficients is used to investigate the friction properties of a 'hard' lubricant film confined between two solids, when the lubricant remains in the solid state during sliding. The dependence of the friction force on the temperature and sliding velocity in the smooth sliding regime is studied in detail for all three states of the lubricant: a lubricant with a crystalline structure, when the system exhibits a very low friction (superlubricity), an amorphous lubricant structure, which results in a high friction, and the liquid state of the lubricant film at high temperatures or velocities. A phenomenological theory of the kinetic friction is developed, which allows us to explain the simulation results and predict a variation of the friction properties with model parameters analytically.

  12. 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].

  13. 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.

  14. Particle physics with slow neutrons at the institute Laue-Langevin

    NASA Astrophysics Data System (ADS)

    Dubbers, D.

    1988-02-01

    We give an overview over the particle and fundamental physics program at the European High Flux Reactor of the Institut Max von Laue-Paul Langevin at Grenoble, France. The experiments on neutron-antineutron oscillations, the neutron electric dipole moment, and on free neutron beta decay are reviewed in more detail.

  15. Finite-temperature phase transitions in lattice QCD with Langevin simulation

    SciTech Connect

    Fukugita, M.; Ukawa, A.

    1988-09-15

    This article presents the result of Langevin simulation studies of finite-temperature behavior of QCD for a various number of flavor species. Most of the simulations employ an 8/sup 3/ x 4 lattice. A full description is made of the data and the identification problem of a first-order phase transition. The systematic bias problem is also investigated.

  16. Langevin simulation of the full QCD hadron mass spectrum on a lattice

    SciTech Connect

    Fukugita, M.; Oyanagi, Y.; Ukawa, A.

    1987-08-01

    Langevin simulation of quantum chromodynamics (QCD) on a lattice is carried out fully taking into account the effect of the quark vacuum polarization. It is shown that the Langevin method works well for full QCD and that simulation on a large lattice is practically feasible. A careful study is made of systematic errors arising from a finite Langevin time-step size. The magnitude of the error is found to be significant for light quarks, but the well-controlled extrapolation allows a separation of the values at the vanishing time-step size. As another important ingredient for the feasibility of Langevin simulation the advantage of the matrix inversion algorithm of the preconditioned conjugate residual method is described, as compared with various other algorithms. The results of a hadron-mass-spectrum calculation on a 9/sup 3/ x 18 lattice at ..beta.. = 5.5 with the Wilson quark action having two flavors are presented. It is shown that the contribution of vacuum quark loops significantly modifies the hadron masses in lattice units, but that the dominant part can be absorbed into a shift of the gauge coupling constant at least for the ground-state hadrons. Some suggestion is also presented for the physical effect of vacuum quark loops for excited hadrons.

  17. 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.

  18. 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

  19. Conformational Properties of a Polymer in an Ionic Liquid: Computer Simulations and Integral Equation Theory of a Coarse-Grained Model.

    PubMed

    Choi, Eunsong; Yethiraj, Arun

    2015-07-23

    We study the conformational properties of polymers in room temperature ionic liquids using theory and simulations of a coarse-grained model. Atomistic simulations have shown that single poly(ethylene oxide) (PEO) molecules in the ionic liquid 1-butyl 3-methyl imidazolium tetrafluoroborate ([BMIM][BF4]) are expanded at room temperature (i.e., the radius of gyration, Rg), scales with molecular weight, Mw, as Rg ∼ Mw(0.9), instead of the expected self-avoiding walk behavior. The simulations were restricted to fairly short chains, however, which might not be in the true scaling regime. In this work, we investigate a coarse-grained model for the behavior of PEO in [BMIM][BF4]. We use existing force fields for PEO and [BMIM][BF4] and Lorentz–Berthelot mixing rules for the cross interactions. The coarse-grained model predicts that PEO collapses in the ionic liquid. We also present an integral equation theory for the structure of the ionic liquid and the conformation properties of the polymer. The theory is in excellent agreement with the simulation results. We conclude that the properties of polymers in ionic liquids are unusually sensitive to the details of the intermolecular interactions. The integral equation theory is sufficiently accurate to be a useful guide to computational work.

  20. 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.

  1. Analysis of the methods for the derivation of binary kinetic equations in the theory of fluorescence concentration quenching.

    PubMed

    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.

  2. Master equation theory applied to the redistribution of polarized radiation in the weak radiation field limit. III. Theory for the multilevel atom

    NASA Astrophysics Data System (ADS)

    Bommier, Véronique

    2016-06-01

    Context. We discuss the case of lines formed by scattering, which comprises both coherent and incoherent scattering. Both processes contribute to form the line profiles in the so-called second solar spectrum, which is the spectrum of the linear polarization of such lines observed close to the solar limb. However, most of the lines cannot be simply modeled with a two-level or two-term atom model, and we present a generalized formalism for this purpose. Aims: The aim is to obtain a formalism that is able to describe scattering in line centers (resonant scattering or incoherent scattering) and in far wings (Rayleigh/Raman scattering or coherent scattering) for a multilevel and multiline atom. Methods: The method is designed to overcome the Markov approximation, which is often performed in the atom-photon interaction description. The method was already presented in the two first papers of this series, but the final equations of those papers were for a two-level atom. Results: We present here the final equations generalized for the multilevel and multiline atom. We describe the main steps of the theoretical development, and, in particular, how we performed the series development to overcome the Markov approximation. Conclusions: The statistical equilibrium equations for the atomic density matrix and the radiative transfer equation coefficients are obtained with line profiles. The Doppler redistribution is also taken into account because we show that the statistical equilibrium equations must be solved for each atomic velocity class.

  3. 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.

  4. 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…

  5. Evaluation of macroscopic polarization and actuation abilities of electrostrictive dipolar polymers using the microscopic Debye/Langevin formalism

    NASA Astrophysics Data System (ADS)

    Capsal, Jean-Fabien; Lallart, Mickaël; Galineau, Jeremy; Cottinet, Pierre-Jean; Sebald, Gaël; Guyomar, Daniel

    2012-05-01

    Electrostrictive polymers, as an important category of electroactive polymers, are known to have non-linear response in terms of actuation that strongly affects their dynamic performance and limits their applications. Very few models exist in the literature, and even fewer are capable of making reliable predictions under an electric field. In this paper, electrostrictive strain of dipolar polymeric systems is discussed through constitutive equations derived from the Boltzmann statistics and Debye/Langevin formalism. Macroscopic polarization is expressed as a function of the inherent microscopic parameters of the dielectric material. Electrostrictive strain, polarization and dielectric permittivity are described well by the model in terms of dipole moment and saturation of dipole orientation, allowing the physical definition of the electrostrictive coefficient Q. Maxwell forces generated by dipolar orientation inducing surface charges are also used to explain the electrostrictive strain of polymers. The assessment of this analysis through a comparison with experimental data shows good agreement between reported values and theoretical predictions. These materials are generally used in low-frequency applications, thus the interfacial phenomena that are responsible for low saturation electric field should not be omitted so as not to underestimate or overestimate the low electric field response of the electrostrictive strain.

  6. 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.

  7. 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.

  8. 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.

  9. Structure of Poly(dialkylsiloxane) Melts: Comparisons of Wide-Angle X-ray Scattering, Molecular Dynamics Simualations, and Integral Equation Theory

    SciTech Connect

    Habenschuss, Anton {Tony}; Tsige, Mesfin; Curro, John G.; Grest, Gary S.; Nath, Shyamal

    2007-01-01

    Wide-angle X-ray scattering, molecular dynamics (MD) simulations, and integral equation theory are used to study the structure of poly(diethylsiloxane) (PDES), poly(ethylmethylsiloxane) (PEMS), and poly(dimethylsiloxane) (PDMS) melts. The structure functions of PDES, PEMS, and PDMS are similar, but systematic trends in the intermolecular packing are observed. The local intramolecular structure is extracted from the experimental structure functions. The bond distances and bond angles obtained, including the large Si-O-Si angle, are in good agreement with the explicit atom (EA) and united atom (UA) potentials used in the simulations and theory and from other sources. Very good agreement is found between the MD simulations using the EA potentials and the experimental scattering results. Good agreement is also found between the polymer reference interaction site model (PRISM theory) and the UA MD simulations. The intermolecular structure is examined experimentally using an appropriately weighted radial distribution function and with theory and simulation using intermolecular site/site pair correlation functions. Experiment, simulation, and theory show systematic increases in the chain/chain packing distances in the siloxanes as the number of sites in the pendant side chains is increased.

  10. Structure of Poly(dialkylsiloxane) Melts: Comparisons of Wide Angle X-ray Scattering, Molecular Dynamics Simulations, and Integral Equation Theory

    SciTech Connect

    Habenschuss, Anton {Tony}; Tsige, Mesfin; Curro, John G.; Grest, Gary S.; Nath, Shyamal

    2007-01-01

    Wide-angle X-ray scattering, molecular dynamics (MD) simulations, and integral equation theory are used to study the structure of poly(diethylsiloxane) (PDES), poly(ethylmethylsiloxane) (PEMS), and poly(dimethylsiloxane) (PDMS) melts. The structure functions of PDES, PEMS, and PDMS are similar, but systematic trends in the intermolecular packing are observed. The local intramolecular structure is extracted from the experimental structure functions. The bond distances and bond angles obtained, including the large Si-O-Si angle, are in good agreement with the explicit atom (EA) and united atom (UA) potentials used in the simulations and theory and from other sources. Very good agreement is found between the MD simulations using the EA potentials and the experimental scattering results. Good agreement is also found between the polymer reference interaction site model (PRISM theory) and the UA MD simulations. The intermolecular structure is examined experimentally using an appropriately weighted radial distribution function and with theory and simulation using intermolecular site/site pair correlation functions. Experiment, simulation, and theory show systematic increases in the chain/chain packing distances in the siloxanes as the number of sites in the pendant side chains is increased.

  11. 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.

  12. Variational approach to the closure problem of turbulence theory

    NASA Astrophysics Data System (ADS)

    Qian, J.

    1983-08-01

    A new method is proposed to solve the closure problem of turbulence theory and to drive the Kolmogorov law in an Eulerian framework. Instead of using complex Fourier components of velocity field as modal parameters, a complete set of independent real parameters and dynamic equations are worked out to describe the dynamic states of a turbulence. Classical statistical mechanics is used to study the statistical behavior of the turbulence. An approximate stationary solution of the Liouville equation is obtained by a perturbation method based on a Langevin-Fokker-Planck (LFP) model. The dynamic damping coefficient eta of the LFP model is treated as an optimum control parameter to minimize the error of the perturbation solution; this leads to a convergent integral equation for eta to replace the divergent response equation of Kraichnan's direct-interaction (DI) approximation, thereby solving the closure problem without appealing to a Lagrangian formulation. The Kolmogorov constant Ko is evaluated numerically, obtaining Ko = 1.2, which is compatible with the experimental data given by Gibson and Schwartz, (1963).

  13. 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.

  14. An isothermal-isobaric Langevin thermostat for simulating nanoparticles under pressure: application to Au clusters.

    PubMed

    Kohanoff, Jorge; Caro, Alfredo; Finnis, Michael W

    2005-09-05

    We present a method for simulating clusters or molecules subjected to an external pressure, which is exerted by a pressure-transmitting medium. It is based on the canonical Langevin thermostat, but extended in such a way that the Brownian forces are allowed to operate only from the region exterior to the cluster. We show that the frictional force of the Langevin thermostat is linked to the pressure of the reservoir in a unique way, and that this property manifests itself when the particle it acts upon is not pointlike but has finite dimensions. By choosing appropriately the strength of the random forces and the friction coefficient, both temperature and pressure can be controlled independently. We illustrate the capabilities of this new method by calculating the compressibility of small gold clusters under pressure.

  15. 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.

  16. A Covariant Generalization of the Real-Time Green's Functions Method in the Theory of Kinetic Equations

    NASA Astrophysics Data System (ADS)

    Smolyansky, S. A.; Prozorkevich, A. V.; Maino, G.; Mashnik, S. G.

    1999-11-01

    A generalized quantum relativistic kinetic equation (RKE) of the Kadanoff-Baym type is obtained on the basis of the Heisenberg equations of motion where the time evolution and space translation are separated from each other by means of the covariant method. The same approach is used also for a covariant modification of the real-time Green's functions method based on the Wigner representation. The suggested approach does not contain arbitrariness' elements and uncertainties which often arise from derivation of RKE on the basis of the motion equations of the Kadanoff-Baym type for the correlation functions in the case of systems with inner degrees of freedom. Possibilities of the proposed method are demonstrated by examples of derivation of RKE of the Vlasov type and collision integrals of the Boltzmann- Uehling-Uhlenbeck (BUU) type in the frame of the σω-version of quantum hadrodynamics, for the simplest case of spin saturated nuclear matter without antinuclear component. Here, the quasiparticle approximation in a covariant performance is used. A generalization of the method for the description of strong non-equilibrium states based on the non-equilibrium statistical operator is then proposed as well.

  17. A theory for the retrieval of virtual temperature from winds, radiances and the equations of fluid dynamics

    NASA Technical Reports Server (NTRS)

    Tzvi, G. C.

    1986-01-01

    A technique to deduce the virtual temperature from the combined use of the equations of fluid dynamics, observed wind and observed radiances is described. The wind information could come from ground-based sensitivity very high frequency (VHF) Doppler radars and/or from space-borne Doppler lidars. The radiometers are also assumed to be either space-borne and/or ground-based. From traditional radiometric techniques the vertical structure of the temperature can be estimated only crudely. While it has been known for quite some time that the virtual temperature could be deduced from wind information only, such techniques had to assume the infallibility of certain diagnostic relations. The proposed technique is an extension of the Gal-Chen technique. It is assumed that due to modeling uncertainties the equations of fluid dynamics are satisfied only in the least square sense. The retrieved temperature, however, is constrained to reproduce the observed radiances. It is shown that the combined use of the three sources of information (wind, radiances and fluid dynamical equations) can result in a unique determination of the vertical temperature structure with spatial and temporal resolution comparable to that of the observed wind.

  18. A Langevin dynamics study of mobile filler particles in phase-separating binary systems

    NASA Astrophysics Data System (ADS)

    Laradji, Mohamed

    2004-05-01

    The dynamics of phase separation in a simple binary mixture containing mobile filler particles that are preferentially wet by one of the two components is investigated systematically via Langevin simulations in two dimensions. We found that while the filler particles reduce the growth rate of spinodal decomposition, the domain growth remains essentially identical to that of the pure binary mixture. The growth rate diminishes as either the filler particles concentration is increased or their diffusivity is decreased.

  19. Langevin model of the temperature and hydration dependence of protein vibrational dynamics.

    PubMed

    Moritsugu, Kei; Smith, Jeremy C

    2005-06-23

    The modification of internal vibrational modes in a protein due to intraprotein anharmonicity and solvation effects is determined by performing molecular dynamics (MD) simulations of myoglobin, analyzing them using a Langevin model of the vibrational dynamics and comparing the Langevin results to a harmonic, normal mode model of the protein in vacuum. The diagonal and off-diagonal Langevin friction matrix elements, which model the roughness of the vibrational potential energy surfaces, are determined together with the vibrational potentials of mean force from the MD trajectories at 120 K and 300 K in vacuum and in solution. The frictional properties are found to be describable using simple phenomenological functions of the mode frequency, the accessible surface area, and the intraprotein interaction (the displacement vector overlap of any given mode with the other modes in the protein). The frictional damping of a vibrational mode in vacuum is found to be directly proportional to the intraprotein interaction of the mode, whereas in solution, the friction is proportional to the accessible surface area of the mode. In vacuum, the MD frequencies are lower than those of the normal modes, indicating intramolecular anharmonic broadening of the associated potential energy surfaces. Solvation has the opposite effect, increasing the large-amplitude vibrational frequencies relative to in vacuum and thus vibrationally confining the protein atoms. Frictional damping of the low-frequency modes is highly frequency dependent. In contrast to the damping effect of the solvent, the vibrational frequency increase due to solvation is relatively temperature independent, indicating that it is primarily a structural effect. The MD-derived vibrational dynamic structure factor and density of states are well reproduced by a model in which the Langevin friction and potential of mean force parameters are applied to the harmonic normal modes.

  20. Kramers' escape problem for fractional Klein-Kramers equation with tempered α-stable waiting times.

    PubMed

    Gajda, Janusz; Magdziarz, Marcin

    2011-08-01

    In this paper we extend the subdiffusive Klein-Kramers model, in which the waiting times are modeled by the α-stable laws, to the case of waiting times belonging to the class of tempered α-stable distributions. We introduce a generalized version of the Klein-Kramers equation, in which the fractional Riemman-Liouville derivative is replaced with a more general integro-differential operator. This allows a transition from the initial subdiffusive character of motion to the standard diffusion for long times to be modeled. Taking advantage of the corresponding Langevin equation, we study some properties of the tempered dynamics, in particular, we approximate solutions of the tempered Klein-Kramers equation via Monte Carlo methods. Also, we study the distribution of the escape time from the potential well and compare it to the classical results in the Kramers escape theory. Finally, we derive the analytical formula for the first-passage-time distribution for the case of free particles. We show that the well-known Sparre Andersen scaling holds also for the tempered subdiffusion.

  1. The stochastic radiative transfer equation: quantum damping, Kirchoff's law and NLTE

    SciTech Connect

    Graziani, F R

    2005-01-24

    A method is presented based on the theory of quantum damping, for deriving a self consistent but approximate form of the quantum transport for photons interacting with 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).

  2. The influence of piezoceramic stack location on nonlinear behavior of Langevin transducers.

    PubMed

    Mathieson, Andrew; Cardoni, Andrea; Cerisola, Niccolò; Lucas, Margaret

    2013-06-01

    Power ultrasonic applications such as cutting, welding, and sonochemistry often use Langevin transducers to generate power ultrasound. Traditionally, it has been proposed that the piezoceramic stack of a Langevin transducer should be located in the nodal plane of the longitudinal mode of vibration, ensuring that the piezoceramic elements are positioned under a uniform stress during transducer operation, maximizing element efficiency and minimizing piezoceramic aging. However, this general design rule is often partially broken during the design phase if features such as a support flange or multiple piezoceramic stacks are incorporated into the transducer architecture. Meanwhile, it has also been well documented in the literature that power ultrasonic devices driven at high excitation levels exhibit nonlinear behaviors similar to those observed in Duffing-type systems, such as resonant frequency shifts, the jump phenomenon, and hysteretic regions. This study investigates three Langevin transducers with different piezoceramic stack locations by characterizing their linear and nonlinear vibrational responses to understand how the stack location influences nonlinear behavior.

  3. 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…

  4. 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).

  5. How to compare scores from different depression scales: equating the Patient Health Questionnaire (PHQ) and the ICD-10-Symptom Rating (ISR) using Item Response Theory.

    PubMed

    Fischer, H Felix; Tritt, Karin; Klapp, Burghard F; Fliege, Herbert

    2011-12-01

    A wide range of questionnaires for measuring depression are available. Item Response Theory models can help to evaluate the questionnaires exceeding the boundaries of Classical Test Theory and provide an opportunity to equate the questionnaires. In this study after checking for unidimensionality, a General Partial Credit Model was applied to data from two different depression scales [Patient Health Questionnaire (PHQ-9) and ICD-10-Symptom Rating (ISR)] obtained in clinical settings from a consecutive sample, including 4517 observations from a total of 2999 inpatients and outpatients of a psychosomatic clinic. The precision of each questionnaire was compared and the model was used to transform scores based on the assumed underlying latent trait. Both instruments were constructed to measure the same construct and their estimates of depression severity are highly correlated. Our analysis showed that the predicted scores provided by the conversion tables are similar to the observed scores in a validation sample. The PHQ-9 and ISR depression scales measure depression severity across a broad range with similar precision. While the PHQ-9 shows advantages in measuring low or high depression severity, the ISR is more parsimonious and also suitable for clinical purposes. Furthermore, the equation tables derived in this study enhance the comparability of studies using either one of the instruments, but due to substantial statistical spread the comparison of individual scores is imprecise.

  6. Robust and efficient configurational molecular sampling via Langevin dynamics.

    PubMed

    Leimkuhler, Benedict; Matthews, Charles

    2013-05-07

    A wide variety of numerical methods are evaluated and compared for solving the stochastic differential equations encountered in molecular dynamics. The methods are based on the application of deterministic impulses, drifts, and Brownian motions in some combination. The Baker-Campbell-Hausdorff expansion is used to study sampling accuracy following recent work by the authors, which allows determination of the stepsize-dependent bias in configurational averaging. For harmonic oscillators, configurational averaging is exact for certain schemes, which may result in improved performance in the modelling of biomolecules where bond stretches play a prominent role. For general systems, an optimal method can be identified that has very low bias compared to alternatives. In simulations of the alanine dipeptide reported here (both solvated and unsolvated), higher accuracy is obtained without loss of computational efficiency, while allowing large timestep, and with no impairment of the conformational exploration rate (the effective diffusion rate observed in simulation). The optimal scheme is a uniformly better performing algorithm for molecular sampling, with overall efficiency improvements of 25% or more in practical timestep size achievable in vacuum, and with reductions in the error of configurational averages of a factor of ten or more attainable in solvated simulations at large timestep.

  7. Robust and efficient configurational molecular sampling via Langevin dynamics

    NASA Astrophysics Data System (ADS)

    Leimkuhler, Benedict; Matthews, Charles

    2013-05-01

    A wide variety of numerical methods are evaluated and compared for solving the stochastic differential equations encountered in molecular dynamics. The methods are based on the application of deterministic impulses, drifts, and Brownian motions in some combination. The Baker-Campbell-Hausdorff expansion is used to study sampling accuracy following recent work by the authors, which allows determination of the stepsize-dependent bias in configurational averaging. For harmonic oscillators, configurational averaging is exact for certain schemes, which may result in improved performance in the modelling of biomolecules where bond stretches play a prominent role. For general systems, an optimal method can be identified that has very low bias compared to alternatives. In simulations of the alanine dipeptide reported here (both solvated and unsolvated), higher accuracy is obtained without loss of computational efficiency, while allowing large timestep, and with no impairment of the conformational exploration rate (the effective diffusion rate observed in simulation). The optimal scheme is a uniformly better performing algorithm for molecular sampling, with overall efficiency improvements of 25% or more in practical timestep size achievable in vacuum, and with reductions in the error of configurational averages of a factor of ten or more attainable in solvated simulations at large timestep.

  8. Rate Equation Theory for Island Sizes and Capture Zone Areas in Submonolayer Deposition: Realistic Treatment of Spatial Aspects of Nucleation

    SciTech Connect

    Evans, J W; Li, M; Bartelt, M C

    2002-12-05

    Extensive information on the distribution of islands formed during submonolayer deposition is provided by the joint probability distribution (JPD) for island sizes, s, and capture zone areas, A. A key ingredient determining the form of the JPD is the impact of each nucleation event on existing capture zone areas. Combining a realistic characterization of such spatial aspects of nucleation with a factorization ansatz for the JPD, we provide a concise rate equation formulation for the variation with island size of both the capture zone area and the island density.

  9. Republication of: Contributions to the theory of pure gravitational radiation. Exact solutions of the field equations of the general theory of relativity II

    NASA Astrophysics Data System (ADS)

    Jordan, Pascual; Ehlers, Jürgen; Sachs, Rainer K.

    2013-12-01

    This is an English translation of a paper by Pascual Jordan, Juergen Ehlers and Rainer Sachs, first published in 1961 in the proceedings of the Academy of Sciences and Literature in Mainz (Germany). The original paper was part 2 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 and 4 of the series have already been reprinted, parts 3 and 5 will be printed as Golden Oldies in near future.) This second paper discusses the geometry of geodesic null congruences, the algebraic classification of the Weyl tensor by spinor methods, and applies these to a study of the propagation of gravitational and electromagnetic radiation. 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 Malcolm A. H. MacCallum and Wolfgang Kundt.

  10. Integral equation theory for Lennard-Jones fluids: The bridge function and applications to pure fluids and mixtures

    NASA Astrophysics Data System (ADS)

    Duh, Der-Ming; Henderson, Douglas

    1996-05-01

    The pure Lennard-Jones fluid and various binary mixtures of Lennard-Jones fluids are studied by both molecular dynamics simulation and with a new integral equation which is based on that proposed by Duh and Haymet recently [J. Chem. Phys. 103, 2625 (1995)]. The structural and thermodynamic properties calculated from this integral equation show excellent agreement with simulations for both pure fluids and mixtures under the conditions which we have studied. For mixtures, the effect of deviations from the Lorentz-Berthelot (LB) mixing rules for the interaction parameters between unlike species is studied. Positive deviations from the nonadditivity of the molecular cores leads to an entropy driven tendency for the species to separate. This tendency persists even in the presence of a deviation from the LB rule for the energy parameter which enhances the attraction of the unlike species. On the other hand, in the case of negative deviations from nonadditivity, the tendency for association may be either energy or entropy driven, depending on the size ratio.

  11. 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.

  12. 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.

    PubMed

    Dahms, Rainer N

    2015-05-01

    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. The new model preserves the accuracy of previous temperature

  13. 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 PAGES

    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

  14. 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

  15. Interpreting the Coulomb-field approximation for generalized-Born electrostatics using boundary-integral equation theory

    NASA Astrophysics Data System (ADS)

    Bardhan, Jaydeep P.

    2008-10-01

    The importance of molecular electrostatic interactions in aqueous solution has motivated extensive research into physical models and numerical methods for their estimation. The computational costs associated with simulations that include many explicit water molecules have driven the development of implicit-solvent models, with generalized-Born (GB) models among the most popular of these. In this paper, we analyze a boundary-integral equation interpretation for the Coulomb-field approximation (CFA), which plays a central role in most GB models. This interpretation offers new insights into the nature of the CFA, which traditionally has been assessed using only a single point charge in the solute. The boundary-integral interpretation of the CFA allows the use of multiple point charges, or even continuous charge distributions, leading naturally to methods that eliminate the interpolation inaccuracies associated with the Still equation. This approach, which we call boundary-integral-based electrostatic estimation by the CFA (BIBEE/CFA), is most accurate when the molecular charge distribution generates a smooth normal displacement field at the solute-solvent boundary, and CFA-based GB methods perform similarly. Conversely, both methods are least accurate for charge distributions that give rise to rapidly varying or highly localized normal displacement fields. Supporting this analysis are comparisons of the reaction-potential matrices calculated using GB methods and boundary-element-method (BEM) simulations. An approximation similar to BIBEE/CFA exhibits complementary behavior, with superior accuracy for charge distributions that generate rapidly varying normal fields and poorer accuracy for distributions that produce smooth fields. This approximation, BIBEE by preconditioning (BIBEE/P), essentially generates initial guesses for preconditioned Krylov-subspace iterative BEMs. Thus, iterative refinement of the BIBEE/P results recovers the BEM solution; excellent agreement

  16. Power-law Fokker-Planck equation of unimolecular reaction based on the approximation to master equation

    NASA Astrophysics Data System (ADS)

    Zhou, Yanjun; Yin, Cangtao

    2016-12-01

    The Fokker-Planck equation (FPE) of the unimolecular reaction with Tsallis distribution is established by means of approximation to the master equation. The memory effect, taken into transition probability, is relevant and important for lots of anomalous phenomena. The Taylor expansion for large volume is applied to derive the power-law FPE. The steady-state solution of FPE and microscopic dynamics Ito-Langevin equation of concentration variables are therefore obtained and discussed. Two unimolecular reactions are taken as examples and the concentration distributions with different power-law parameters are analyzed, which may imply strong memory effect of hopping process.

  17. Interfacial tension of nonassociating pure substances and binary mixtures by density functional theory combined with Peng-Robinson equation of state

    NASA Astrophysics Data System (ADS)

    Li, Zhidong; Firoozabadi, Abbas

    2009-04-01

    We develop a density functional theory and investigate the interfacial tension of several pure substances N2, CO2, H2S, normal alkanes from C1 to nC10, and binary mixtures C1/C3, C1/nC5, C1/nC7, C1/nC10, CO2/nC4, N2/nC5, N2/nC6, N2/nC8, N2/nC10, nC6/nC7, nC6/nC8, and nC6/nC10. The theory is combined with the semiempirical Peng-Robinson equation of state (PR-EOS). The weighted density approximation (WDA) is adopted to extend the bulk excess Helmholtz free energy to the inhomogeneous interface. Besides, a supplementary term, quadratic density expansion (QDE), is introduced to account for the long-range characteristic of intermolecular dispersion attractions, which cannot be accurately described by the WDA. In the bulk limit, the QDE vanishes and the theory is reduced to the PR-EOS. For pure substances, the potential expansion parameter is the only adjustable parameter in the QDE and determined by using a single measured interfacial tension at the lowest temperature examined. Then without any parameter adjustment, we faithfully predict the interfacial tensions of pure substances and mixtures over a wide range of conditions.

  18. Interfacial tension of nonassociating pure substances and binary mixtures by density functional theory combined with Peng-Robinson equation of state.

    PubMed

    Li, Zhidong; Firoozabadi, Abbas

    2009-04-21

    We develop a density functional theory and investigate the interfacial tension of several pure substances N(2), CO(2), H(2)S, normal alkanes from C(1) to nC(10), and binary mixtures C(1)/C(3), C(1)/nC(5), C(1)/nC(7), C(1)/nC(10), CO(2)/nC(4), N(2)/nC(5), N(2)/nC(6), N(2)/nC(8), N(2)/nC(10), nC(6)/nC(7), nC(6)/nC(8), and nC(6)/nC(10). The theory is combined with the semiempirical Peng-Robinson equation of state (PR-EOS). The weighted density approximation (WDA) is adopted to extend the bulk excess Helmholtz free energy to the inhomogeneous interface. Besides, a supplementary term, quadratic density expansion (QDE), is introduced to account for the long-range characteristic of intermolecular dispersion attractions, which cannot be accurately described by the WDA. In the bulk limit, the QDE vanishes and the theory is reduced to the PR-EOS. For pure substances, the potential expansion parameter is the only adjustable parameter in the QDE and determined by using a single measured interfacial tension at the lowest temperature examined. Then without any parameter adjustment, we faithfully predict the interfacial tensions of pure substances and mixtures over a wide range of conditions.

  19. 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.

  20. Marcus equation

    DOE R&D Accomplishments Database

    1998-09-21

    In the late 1950s to early 1960s Rudolph A. Marcus developed a theory for treating the rates of outer-sphere electron-transfer reactions. Outer-sphere reactions are reactions in which an electron is transferred from a donor to an acceptor without any chemical bonds being made or broken. (Electron-transfer reactions in which bonds are made or broken are referred to as inner-sphere reactions.) Marcus derived several very useful expressions, one of which has come to be known as the Marcus cross-relation or, more simply, as the Marcus equation. It is widely used for correlating and predicting electron-transfer rates. For his contributions to the understanding of electron-transfer reactions, Marcus received the 1992 Nobel Prize in Chemistry. This paper discusses the development and use of the Marcus equation. Topics include self-exchange reactions; net electron-transfer reactions; Marcus cross-relation; and proton, hydride, atom and group transfers.