Science.gov

Sample records for rism theory distribution

  1. 3D RISM theory with fast reciprocal-space electrostatics

    SciTech Connect

    Heil, Jochen; Kast, Stefan M.

    2015-03-21

    The calculation of electrostatic solute-solvent interactions in 3D RISM (“three-dimensional reference interaction site model”) integral equation theory is recast in a form that allows for a computational treatment analogous to the “particle-mesh Ewald” formalism as used for molecular simulations. In addition, relations that connect 3D RISM correlation functions and interaction potentials with thermodynamic quantities such as the chemical potential and average solute-solvent interaction energy are reformulated in a way that calculations of expensive real-space electrostatic terms on the 3D grid are completely avoided. These methodical enhancements allow for both, a significant speedup particularly for large solute systems and a smoother convergence of predicted thermodynamic quantities with respect to box size, as illustrated for several benchmark systems.

  2. 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.

  3. A New Approach for Investigating the Molecular Recognition of Protein: Toward Structure-Based Drug Design Based on the 3D-RISM Theory.

    PubMed

    Kiyota, Yasuomi; Yoshida, Norio; Hirata, Fumio

    2011-11-08

    A new approach to investigate a molecular recognition process of protein is presented based on the three-dimensional reference interaction site model (3D-RISM) theory, a statistical mechanics theory of molecular liquids. Numerical procedure for solving the conventional 3D-RISM equation consists of two steps. In step 1, we solve ordinary RISM (or 1D-RISM) equations for a solvent mixture including target ligands in order to obtain the density pair correlation functions (PCF) among molecules in the solution. Then, we solve the 3D-RISM equation for a solute-solvent system to find three-dimensional density distribution functions (3D-DDF) of solvent species around a protein, using PCF obtained in the first step. A key to the success of the method was to regard a target ligand as one of "solvent" species. However, the success is limited due to a difficulty of solving the 1D-RISM equation for a solvent mixture, including large ligand molecules. In the present paper, we propose a method which eases the limitation concerning solute size in the conventional method. In this approach, we solve a solute-solute 3D-RISM equations for a protein-ligand system in which both proteins and ligands are regarded as "solutes" at infinite dilution. The 3D- and 1D-RISM equations are solved for protein-solvent and ligand-solvent systems, respectively, in order to obtain the 3D- and 1D-DDF of solvent around the solutes, which are required for solving the solute-solute 3D-RISM equation. The method is applied to two practical and noteworthy examples concerning pharmaceutical design. One is an odorant binding protein in the Drosophila melanogaster , which binds an ethanol molecule. The other is phospholipase A2, which is known as a receptor of acetylsalicylic acid or aspirin. The result indicates that the method successfully reproduces the binding mode of the ligand molecules in the binding sites measured by the experiments.

  4. Ligand mapping on protein surfaces by the 3D-RISM theory: toward computational fragment-based drug design.

    PubMed

    Imai, Takashi; Oda, Koji; Kovalenko, Andriy; Hirata, Fumio; Kidera, Akinori

    2009-09-02

    In line with the recent development of fragment-based drug design, a new computational method for mapping of small ligand molecules on protein surfaces is proposed. The method uses three-dimensional (3D) spatial distribution functions of the atomic sites of the ligand calculated using the molecular theory of solvation, known as the 3D reference interaction site model (3D-RISM) theory, to identify the most probable binding modes of ligand molecules. The 3D-RISM-based method is applied to the binding of several small organic molecules to thermolysin, in order to show its efficiency and accuracy in detecting binding sites. The results demonstrate that our method can reproduce the major binding modes found by X-ray crystallographic studies with sufficient precision. Moreover, the method can successfully identify some binding modes associated with a known inhibitor, which could not be detected by X-ray analysis. The dependence of ligand-binding modes on the ligand concentration, which essentially cannot be treated with other existing computational methods, is also investigated. The results indicate that some binding modes are readily affected by the ligand concentration, whereas others are not significantly altered. In the former case, it is the subtle balance in the binding affinity between the ligand and water that determines the dominant ligand-binding mode.

  5. Octanol-Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction.

    PubMed

    Huang, WenJuan; Blinov, Nikolay; Kovalenko, Andriy

    2015-04-30

    The octanol-water partition coefficient is an important physical-chemical characteristic widely used to describe hydrophobic/hydrophilic properties of chemical compounds. The partition coefficient is related to the transfer free energy of a compound from water to octanol. Here, we introduce a new protocol for prediction of the partition coefficient based on the statistical-mechanical, 3D-RISM-KH molecular theory of solvation. It was shown recently that with the compound-solvent correlation functions obtained from the 3D-RISM-KH molecular theory of solvation, the free energy functional supplemented with the correction linearly related to the partial molar volume obtained from the Kirkwood-Buff/3D-RISM theory, also called the "universal correction" (UC), provides accurate prediction of the hydration free energy of small compounds, compared to explicit solvent molecular dynamics [ Palmer , D. S. ; J. Phys.: Condens. Matter 2010 , 22 , 492101 ]. Here we report that with the UC reparametrized accordingly this theory also provides an excellent agreement with the experimental data for the solvation free energy in nonpolar solvent (1-octanol) and so accurately predicts the octanol-water partition coefficient. The performance of the Kovalenko-Hirata (KH) and Gaussian fluctuation (GF) functionals of the solvation free energy, with and without UC, is tested on a large library of small compounds with diverse functional groups. The best agreement with the experimental data for octanol-water partition coefficients is obtained with the KH-UC solvation free energy functional.

  6. Combination of molecular dynamics method and 3D-RISM theory for conformational sampling of large flexible molecules in solution.

    PubMed

    Miyata, Tatsuhiko; Hirata, Fumio

    2008-04-30

    We have developed an algorithm for sampling the conformational space of large flexible molecules in solution, which combines the molecular dynamics (MD) method and the three-dimensional reference interaction site model (3D-RISM) theory. The solvent-induced force acting on solute atoms was evaluated as the gradient of the solvation free energy with respect to the solute-atom coordinates. To enhance the computation speed, we have applied a multiple timestep algorithm based on the RESPA (Reversible System Propagator Algorithm) to the combined MD/3D-RISM method. By virtue of the algorithm, one can choose a longer timestep for renewing the solvent-induced force compared with that of the conformational update. To illustrate the present MD/3D-RISM simulation, we applied the method to a model of acetylacetone in aqueous solution. The multiple timestep algorithm succeeded in enhancing the computation speed by 3.4 times for this model case. Acetylacetone possesses an intramolecular hydrogen-bonding capability between the hydroxyl group and the carbonyl oxygen atom, and the molecule is significantly stabilized due to this hydrogen bond, especially in gas phase. The intramolecular hydrogen bond was kept intact during almost entire course of the MD simulation in gas phase, while in the aqueous solutions the bond is disrupted in a significant number of conformations. This result qualitatively agrees with the behavior on a free energy barrier lying upon the process for rotating a torsional degree of freedom of the hydroxyl group, where it is significantly reduced in aqueous solution by a cancellation between the electrostatic interaction and the solvation free energy.

  7. 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.

  8. Calculation of Local Water Densities in Biological Systems — A Comparison of Molecular Dynamics Simulations and the 3D-RISM-KH Molecular Theory of Solvation

    PubMed Central

    Stumpe, Martin C.; Blinov, Nikolay; Wishart, David; Kovalenko, Andriy; Pande, Vijay S.

    2010-01-01

    Water plays a unique role in all living organisms. Not only is it nature’s ubiquitous solvent, but it also actively takes part in many cellular processes. In particular, the structure and properties of interfacial water near biomolecules like proteins are often related to the function of the respective molecule. It can therefore be highly instructive to study the local water density around solutes in cellular systems, particularly when solvent-mediated forces like the hydrophobic effect are relevant. Computational methods like molecular dynamics (MD) simulations seem well suited to study these systems at the atomic level. However, due to sampling requirements, it is not clear that MD simulations are indeed the method of choice to obtain converged densities at a given level of precision. We here compare the calculation of local water densities with two different methods, MD simulations and the three-dimensional reference interaction site model with the Kovalenko-Hirata closure (3D-RISM-KH). In particular, we investigate the convergence of the local water density to assess the required simulation times for different levels of resolution. Moreover, we provide a quantitative comparison of the densities calculated with MD and with 3D-RISM-KH, and investigate the effect of the choice of the water model for both methods. Our results show that 3D-RISM-KH yields density distributions that are very similar to those from MD up to a 0.5 Å resolution, but for significantly reduced computational cost. The combined use of MD and 3D-RISM-KH emerges as an auspicious perspective for efficient solvent sampling in dynamical systems. PMID:21174421

  9. Molecular thermodynamics of trifluoroethanol-induced helix formation: analysis of the solvation structure and free energy by the 3D-RISM theory.

    PubMed

    Imai, Takashi; Kovalenko, Andriy; Hirata, Fumio; Kidera, Akinori

    2009-06-01

    It has been shown that trifluoroethanol (TFE) induces helical structure in peptides and proteins. The molecular mechanism is, however, still not completely elucidated. In this study, the TFE effects on the solvation structure and on the free energy change associated with the helix-coil transition of a polypeptide are analyzed by using the three-dimensional reference interaction site model (3D-RISM) molecular theory of solvation. The theoretical result shows that TFE preferentially solvates at low concentrations around 30 vol% both for the helix and coil structures. However, the characteristic preferential solvation is not as significant in the TFE-induced helix stabilization as generally considered. It is also found that the overall energy contributes to the free energy difference more substantially than the solvation entropy.

  10. Range Information Systems Management (RISM) Phase 1 Report

    NASA Technical Reports Server (NTRS)

    Bastin, Gary L.; Harris, William G.; Nelson, Richard A.

    2002-01-01

    RISM investigated alternative approaches, technologies, and communication network architectures to facilitate building the Spaceports and Ranges of the future. RISM started by document most existing US ranges and their capabilities. In parallel, RISM obtained inputs from the following: 1) NASA and NASA-contractor engineers and managers, and; 2) Aerospace leaders from Government, Academia, and Industry, participating through the Space Based Range Distributed System Working Group (SBRDSWG), many of whom are also; 3) Members of the Advanced Range Technology Working Group (ARTWG) subgroups, and; 4) Members of the Advanced Spaceport Technology Working Group (ASTWG). These diverse inputs helped to envision advanced technologies for implementing future Ranges and Range systems that builds on today s cabled and wireless legacy infrastructures while seamlessly integrating both today s emerging and tomorrow s building-block communication techniques. The fundamental key is to envision a transition to a Space Based Range Distributed Subsystem. The enabling concept is to identify the specific needs of Range users that can be solved through applying emerging communication tech

  11. SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling

    NASA Astrophysics Data System (ADS)

    Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C.; Joyce, Kevin P.; Kovalenko, Andriy

    2016-11-01

    Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing (R=0.98 for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining R=0.73 compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to R=0.93. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple pK_{ {a}} correction improved agreement with experiment from R=0.54 to R=0.66, despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

  12. SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.

    PubMed

    Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C; Joyce, Kevin P; Kovalenko, Andriy

    2016-11-01

    Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing ([Formula: see text] for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining [Formula: see text] compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to [Formula: see text]. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple [Formula: see text] correction improved agreement with experiment from [Formula: see text] to [Formula: see text], despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

  13. Size-dependent adsorption sites in a Prussian blue nanoparticle: A 3D-RISM study

    NASA Astrophysics Data System (ADS)

    Ruankaew, Nirun; Yoshida, Norio; Watanabe, Yoshihiro; Nakano, Haruyuki; Phongphanphanee, Saree

    2017-09-01

    The specific adsorption of alkali ions, Li+, Na+, K+, and Cs+, in electrolyte solutions on Prussian blue (PB) is investigated by using the three-dimensional (3D) reference interaction site-model (RISM) theory. The results from 3D-RISM show dramatically different adsorption sites between large ions (K+ and Cs+) and small ions (Li+ and Na+). The small ions are adsorbed at the channel entrance sites without the water-ion exchange mechanism. In contrast, the large ions are adsorbed in PB by the water-ion exchange mechanism, and the adsorption site of large ions is located at the center of the cage or at the interstitial site.

  14. 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

  15. 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.

  16. Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules.

    PubMed

    Cao, Siqin; Sheong, Fu Kit; Huang, Xuhui

    2015-08-07

    Reference interaction site model (RISM) has recently become a popular approach in the study of thermodynamical and structural properties of the solvent around macromolecules. On the other hand, it was widely suggested that there exists water density depletion around large hydrophobic solutes (>1 nm), and this may pose a great challenge to the RISM theory. In this paper, we develop a new analytical theory, the Reference Interaction Site Model with Hydrophobicity induced density Inhomogeneity (RISM-HI), to compute solvent radial distribution function (RDF) around large hydrophobic solute in water as well as its mixture with other polyatomic organic solvents. To achieve this, we have explicitly considered the density inhomogeneity at the solute-solvent interface using the framework of the Yvon-Born-Green hierarchy, and the RISM theory is used to obtain the solute-solvent pair correlation. In order to efficiently solve the relevant equations while maintaining reasonable accuracy, we have also developed a new closure called the D2 closure. With this new theory, the solvent RDFs around a large hydrophobic particle in water and different water-acetonitrile mixtures could be computed, which agree well with the results of the molecular dynamics simulations. Furthermore, we show that our RISM-HI theory can also efficiently compute the solvation free energy of solute with a wide range of hydrophobicity in various water-acetonitrile solvent mixtures with a reasonable accuracy. We anticipate that our theory could be widely applied to compute the thermodynamic and structural properties for the solvation of hydrophobic solute.

  17. Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules

    SciTech Connect

    Cao, Siqin; Sheong, Fu Kit; Huang, Xuhui

    2015-08-07

    Reference interaction site model (RISM) has recently become a popular approach in the study of thermodynamical and structural properties of the solvent around macromolecules. On the other hand, it was widely suggested that there exists water density depletion around large hydrophobic solutes (>1 nm), and this may pose a great challenge to the RISM theory. In this paper, we develop a new analytical theory, the Reference Interaction Site Model with Hydrophobicity induced density Inhomogeneity (RISM-HI), to compute solvent radial distribution function (RDF) around large hydrophobic solute in water as well as its mixture with other polyatomic organic solvents. To achieve this, we have explicitly considered the density inhomogeneity at the solute-solvent interface using the framework of the Yvon-Born-Green hierarchy, and the RISM theory is used to obtain the solute-solvent pair correlation. In order to efficiently solve the relevant equations while maintaining reasonable accuracy, we have also developed a new closure called the D2 closure. With this new theory, the solvent RDFs around a large hydrophobic particle in water and different water-acetonitrile mixtures could be computed, which agree well with the results of the molecular dynamics simulations. Furthermore, we show that our RISM-HI theory can also efficiently compute the solvation free energy of solute with a wide range of hydrophobicity in various water-acetonitrile solvent mixtures with a reasonable accuracy. We anticipate that our theory could be widely applied to compute the thermodynamic and structural properties for the solvation of hydrophobic solute.

  18. A novel ligand-mapping method based on molecular liquid theory.

    PubMed

    Imai, Takashi

    2011-01-01

    The recent development of a novel ligand-mapping method is reviewed. The method is based on a statistical-mechanical molecular theory of solvation, known as the three-dimensional reference interaction site model (3D-RISM). In the 3D-RISM-based ligand mapping (3D-RISM-LM) method, using the all-atom model for a target protein immersed in a ligand-water mixture solvent, the 3D-spatial distributions of the ligand atomic sites around the protein are first obtained, and then the most probable binding modes of the ligand molecule are constructed from the distributions. Unlike conventional docking simulations, 3D-RISM-LM can incorporate the effect of water from the atomic to thermodynamic level into the binding affinity through statistical mechanics. It has been demonstrated that 3D-RISM-LM can sensitively detect even weak binding modes of small molecules over the entire surface of protein. Therefore, this approach is expected to be particularly useful in fragment-based drug design.

  19. Development of thermodynamic properties of electrolyte solutions with the help of RISM-calculations at the Born-Oppenheimer level.

    PubMed

    Schmeer, Georg; Maurer, Alexander

    2010-03-14

    We derived a formula of the chemical excess potential mu of electrolytes in solutions (NaCl, NaNO(3), Me(4)NCl) within the framework of the RISM model of liquid systems as a partial derivative of the Helmholtz energy with respect to the amount n(i) of the compound i. Since it is possible to perform RISM-calculations at very small electrolyte concentrations we compared the concentration dependence of the chemical excess potential with the Debye-Hückel limiting law. In general the concentration dependence of the chemical excess potential of the electrolytes follows the square-root law of Debye-Hückel. The slopes of these functions, however, need a very individual discussion. The HNC-closure relation yields a much too large slope due to the overwhelming electrostatic interaction, whereas the closure relation of Kovalenko and Hirata gives very promising results for atomic ions. According to the deficiencies of the RISM model of the SSOZ-theory the slope furnishes only a dielectric constant of water according to this model. Molecular ions, however, show larger deviations from the postulated concentration dependence.

  20. The solvent effect on the acidities of haloacetic acids in aqueous solution. A RISM-SCF study

    NASA Astrophysics Data System (ADS)

    Kawata, Masaaki; Ten-no, Seiichiro; Kato, Shigeki; Hirata, Fumio

    1995-06-01

    The acidities of acetic, fluoracetic and chloroacetic acids in aqueous solution are calculated by means of the ab initio method combined with the reference interaction site method in the statistical mechanics of molecular liquids (the RISM-SCF method). The inversion in the order of acidities experimentally observed when a series of haloacetic acids is immersed into aqueous solution is reproduced. It is shown that the inversion is caused by competition between substitution and solvation effects. The solvation effect is discussed in molecular detail in terms of the charge distribution of the solute and the solute-solvent radial distribution functions.

  1. MTS-MD of Biomolecules Steered with 3D-RISM-KH Mean Solvation Forces Accelerated with Generalized Solvation Force Extrapolation.

    PubMed

    Omelyan, Igor; Kovalenko, Andriy

    2015-04-14

    We developed a generalized solvation force extrapolation (GSFE) approach to speed up multiple time step molecular dynamics (MTS-MD) of biomolecules steered with mean solvation forces obtained from the 3D-RISM-KH molecular theory of solvation (three-dimensional reference interaction site model with the Kovalenko-Hirata closure). GSFE is based on a set of techniques including the non-Eckart-like transformation of coordinate space separately for each solute atom, extension of the force-coordinate pair basis set followed by selection of the best subset, balancing the normal equations by modified least-squares minimization of deviations, and incremental increase of outer time step in motion integration. Mean solvation forces acting on the biomolecule atoms in conformations at successive inner time steps are extrapolated using a relatively small number of best (closest) solute atomic coordinates and corresponding mean solvation forces obtained at previous outer time steps by converging the 3D-RISM-KH integral equations. The MTS-MD evolution steered with GSFE of 3D-RISM-KH mean solvation forces is efficiently stabilized with our optimized isokinetic Nosé-Hoover chain (OIN) thermostat. We validated the hybrid MTS-MD/OIN/GSFE/3D-RISM-KH integrator on solvated organic and biomolecules of different stiffness and complexity: asphaltene dimer in toluene solvent, hydrated alanine dipeptide, miniprotein 1L2Y, and protein G. The GSFE accuracy and the OIN efficiency allowed us to enlarge outer time steps up to huge values of 1-4 ps while accurately reproducing conformational properties. Quasidynamics steered with 3D-RISM-KH mean solvation forces achieves time scale compression of conformational changes coupled with solvent exchange, resulting in further significant acceleration of protein conformational sampling with respect to real time dynamics. Overall, this provided a 50- to 1000-fold effective speedup of conformational sampling for these systems, compared to conventional MD

  2. Competitive interaction of monovalent cations with DNA from 3D-RISM

    PubMed Central

    Giambaşu, George M.; Gebala, Magdalena K.; Panteva, Maria T.; Luchko, Tyler; Case, David A.; York, Darrin M.

    2015-01-01

    The composition of the ion atmosphere surrounding nucleic acids affects their folding, condensation and binding to other molecules. It is thus of fundamental importance to gain predictive insight into the formation of the ion atmosphere and thermodynamic consequences when varying ionic conditions. An early step toward this goal is to benchmark computational models against quantitative experimental measurements. Herein, we test the ability of the three dimensional reference interaction site model (3D-RISM) to reproduce preferential interaction parameters determined from ion counting (IC) experiments for mixed alkali chlorides and dsDNA. Calculations agree well with experiment with slight deviations for salt concentrations >200 mM and capture the observed trend where the extent of cation accumulation around the DNA varies inversely with its ionic size. Ion distributions indicate that the smaller, more competitive cations accumulate to a greater extent near the phosphoryl groups, penetrating deeper into the grooves. In accord with experiment, calculated IC profiles do not vary with sequence, although the predicted ion distributions in the grooves are sequence and ion size dependent. Calculations on other nucleic acid conformations predict that the variation in linear charge density has a minor effect on the extent of cation competition. PMID:26304542

  3. Massively parallel implementation of 3D-RISM calculation with volumetric 3D-FFT.

    PubMed

    Maruyama, Yutaka; Yoshida, Norio; Tadano, Hiroto; Takahashi, Daisuke; Sato, Mitsuhisa; Hirata, Fumio

    2014-07-05

    A new three-dimensional reference interaction site model (3D-RISM) program for massively parallel machines combined with the volumetric 3D fast Fourier transform (3D-FFT) was developed, and tested on the RIKEN K supercomputer. The ordinary parallel 3D-RISM program has a limitation on the number of parallelizations because of the limitations of the slab-type 3D-FFT. The volumetric 3D-FFT relieves this limitation drastically. We tested the 3D-RISM calculation on the large and fine calculation cell (2048(3) grid points) on 16,384 nodes, each having eight CPU cores. The new 3D-RISM program achieved excellent scalability to the parallelization, running on the RIKEN K supercomputer. As a benchmark application, we employed the program, combined with molecular dynamics simulation, to analyze the oligomerization process of chymotrypsin Inhibitor 2 mutant. The results demonstrate that the massive parallel 3D-RISM program is effective to analyze the hydration properties of the large biomolecular systems.

  4. A theory of diffusion controlled reactions in polyatomic molecule system

    NASA Astrophysics Data System (ADS)

    Kasahara, Kento; Sato, Hirofumi

    2016-11-01

    The conventional Smoluchowski equation has been extensively utilized to investigate diffusion controlled reactions. However, application of the equation is limited to spherical-particle system. In the present study, a new Smoluchowski equation for polyatomic molecular system is derived based on Zwanzig-Mori projection operator method and reference interaction site model (RISM) theory. The theory is applied to monoatomic molecular liquid, and the obtained time-dependent rate constant is virtually identical with that from conventional Smoluchowski equation. For diatomic molecular liquid, time-dependent distribution function and rate constant are obtained, showing a good agreement with those from molecular dynamics simulation.

  5. Combination of RISM and Cheminformatics for Efficient Predictions of Hydration Free Energy of Polyfragment Molecules: Application to a Set of Organic Pollutants.

    PubMed

    Ratkova, Ekaterina L; Fedorov, Maxim V

    2011-05-10

    Here, we discuss a new method for predicting the hydration free energy (HFE) of organic pollutants and illustrate the efficiency of the method on a set of 220 chlorinated aromatic hydrocarbons. The new model is computationally inexpensive, with one HFE calculation taking less than a minute on a PC. The method is based on a combination of a molecular integral equations theory, one-dimensional reference interaction site model (1D RISM), with the cheminformatics approach. We correct HFEs obtained by the 1D RISM with a set of empirical corrections. The corrections are associated with the partial molar volume and structural descriptors of the molecules. We show that the introduced corrections can significantly improve the quality of the 1D RISM HFE predictions obtained by the partial wave free energy expression [ Ten-no , S. J. Chem. Phys. 2001 , 115 , 3724 ] and the Kovalenko-Hirata closure [ Kovalenko , A. ; Hirata , F. J. Chem. Phys. 1999 , 110 , 10095 ]. We also show that the quality of the model can be further improved by the reparametrization using QM-derived partial charges instead of the originally used OPLS-AA partial charges. The final model gives good results for polychlorinated benzenes (the mean and standard deviation of the error are 0.02 and 0.36 kcal/mol, correspondingly). At the same time, the model gives somewhat worse results for polychlorobiphenyls (PCBs) with a systematic bias of -0.72 kcal/mol but a small standard deviation equal to 0.55 kcal/mol. We note that the error remains the same for the whole set of PCBs, whereas errors of HFEs predicted with continuum solvation models (data were taken from Phillips , K. L. et al. Environ. Sci. Technol. 2008 , 42 , 8412 ) increase significantly for higher chlorinated PCB congeners. In conclusion, we discuss potential future applications of the model and several avenues for its further improvement.

  6. Solvent dependence of Stokes shift for organic solute-solvent systems: A comparative study by spectroscopy and reference interaction-site model-self-consistent-field theory.

    PubMed

    Nishiyama, Katsura; Watanabe, Yasuhiro; Yoshida, Norio; Hirata, Fumio

    2013-09-07

    The Stokes shift magnitudes for coumarin 153 (C153) in 13 organic solvents with various polarities have been determined by means of steady-state spectroscopy and reference interaction-site model-self-consistent-field (RISM-SCF) theory. RISM-SCF calculations have reproduced experimental results fairly well, including individual solvent characteristics. It is empirically known that in some solvents, larger Stokes shift magnitudes are detected than anticipated on the basis of the solvent relative permittivity, ɛr. In practice, 1,4-dioxane (ɛr = 2.21) provides almost identical Stokes shift magnitudes to that of tetrahydrofuran (THF, ɛr = 7.58), for C153 and other typical organic solutes. In this work, RISM-SCF theory has been used to estimate the energetics of C153-solvent systems involved in the absorption and fluorescence processes. The Stokes shift magnitudes estimated by RISM-SCF theory are ∼5 kJ mol(-1) (400 cm(-1)) less than those determined by spectroscopy; however, the results obtained are still adequate for dipole moment comparisons, in a qualitative sense. We have also calculated the solute-solvent site-site radial distributions by this theory. It is shown that solvation structures with respect to the C-O-C framework, which is common to dioxane and THF, in the near vicinity (∼0.4 nm) of specific solute sites can largely account for their similar Stokes shift magnitudes. In previous works, such solute-solvent short-range interactions have been explained in terms of the higher-order multipole moments of the solvents. Our present study shows that along with the short-range interactions that contribute most significantly to the energetics, long-range electrostatic interactions are also important. Such long-range interactions are effective up to 2 nm from the solute site, as in the case of a typical polar solvent, acetonitrile.

  7. Information Theory and the Earth's Density Distribution

    NASA Technical Reports Server (NTRS)

    Rubincam, D. P.

    1979-01-01

    An argument for using the information theory approach as an inference technique in solid earth geophysics. A spherically symmetric density distribution is derived as an example of the method. A simple model of the earth plus knowledge of its mass and moment of inertia lead to a density distribution which was surprisingly close to the optimum distribution. Future directions for the information theory approach in solid earth geophysics as well as its strengths and weaknesses are discussed.

  8. Information theory and the earth's density distribution

    NASA Technical Reports Server (NTRS)

    Rubincam, D. P.

    1978-01-01

    The present paper argues for using the information theory approach as an inference technique in solid earth geophysics. A spherically symmetric density distribution is derived as an example of the method. A simple model of the earth plus knowledge of its mass and moment of inertia leads to a density distribution. Future directions for the information theory approach in solid earth geophysics as well as its strengths and weaknesses are discussed.

  9. A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies

    PubMed Central

    2014-01-01

    We show that an Ng bridge function modified version of the three-dimensional reference interaction site model (3D-RISM-NgB) solvation free energy method can accurately predict the hydration free energy (HFE) of a set of 504 organic molecules. To achieve this, a single unique constant parameter was adjusted to the computed HFE of single atom Lennard-Jones solutes. It is shown that 3D-RISM is relatively accurate at predicting the electrostatic component of the HFE without correction but requires a modification of the nonpolar contribution that originates in the formation of the cavity created by the solute in water. We use a free energy functional with the Ng scaling of the direct correlation function [Ng, K. C. J. Chem. Phys.1974, 61, 2680]. This produces a rapid, reliable small molecule HFE calculation for applications in drug design. PMID:24634616

  10. ON THE DISTRIBUTION THEORY FOR SOME CONSTRAINED LIFE TESTING EXPERIMENTS.

    DTIC Science & Technology

    RELIABILITY, *TEST METHODS, * DISTRIBUTION THEORY , MATHEMATICAL MODELS, STATISTICAL DISTRIBUTIONS, MULTIVARIATE ANALYSIS, DECISION THEORY, LIFE EXPECTANCY(SERVICE LIFE), EXPONENTIAL FUNCTIONS, THESES.

  11. Models and theory for precompound angular distributions

    SciTech Connect

    Blann, M.; Pohl, B.A.; Remington, B.A. ); Scobel, W.; Trabandt, M. . 1. Inst. fuer Experimentalphysik); Byrd, R.C. ); Foster, C.C. ); Bonetti, R.; Chiesa, C. . Ist. di Fisica Generale Applicata); Grimes, S.M. (Ohio Univ

    1990-06-06

    We compare angular distributions calculated by folding nucleon- nucleon scattering kernels, using the theory of Feshbach, Kerman and Koonin, and the systematics of Kalbach, with a wide range of data. The data range from (n,xn) at 14 MeV incident energy to (p,xn) at 160 MeV incident energy. The FKK theory works well with one adjustable parameter, the depth of the nucleon-nucleon interaction potential. The systematics work well when normalized to the hybrid model single differential cross section prediction. The nucleon- nucleon scattering approach seems inadequate. 9 refs., 10 figs.

  12. Learning theory of distributed spectral algorithms

    NASA Astrophysics Data System (ADS)

    Guo, Zheng-Chu; Lin, Shao-Bo; Zhou, Ding-Xuan

    2017-07-01

    Spectral algorithms have been widely used and studied in learning theory and inverse problems. This paper is concerned with distributed spectral algorithms, for handling big data, based on a divide-and-conquer approach. We present a learning theory for these distributed kernel-based learning algorithms in a regression framework including nice error bounds and optimal minimax learning rates achieved by means of a novel integral operator approach and a second order decomposition of inverse operators. Our quantitative estimates are given in terms of regularity of the regression function, effective dimension of the reproducing kernel Hilbert space, and qualification of the filter function of the spectral algorithm. They do not need any eigenfunction or noise conditions and are better than the existing results even for the classical family of spectral algorithms.

  13. Reference interaction site model investigation of homonuclear hard dumbbells under simple fluid theory closures: Comparison with Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Munaò, G.; Costa, D.; Caccamo, C.

    2009-04-01

    We revisit the thermodynamic and structural properties of fluids of homonuclear hard dumbbells in the framework provided by the reference interaction site model (RISM) theory of molecular fluids. Besides the previously investigated Percus-Yevick (PY) approximation, we test the accuracy of other closures to the RISM equations, imported from the theory of simple fluids; specifically, we study the hypernetted chain (HNC), the modified HNC (MHNC) and, less extensively, the Verlet approximations. We implement our approach for models characterized by several different elongations, up to the case of tangent diatomics, and investigate the whole fluid density range. The theoretical predictions are assessed against Monte Carlo simulations, either available from literature or newly generated by us. The HNC and PY equations of state, calculated via different routes, share on the whole the same level of accuracy. The MHNC is applied by enforcing an internal thermodynamic consistency constraint, leading to good predictions for the equation of state as the elongation of the dumbbell increases. As for the radial distribution function, the MHNC appears superior to other theories, especially for tangent diatomics in the high density limit; the PY approximation is better than the HNC and Verlet closures in the high density or elongation regime. Our structural analysis is supplemented by an accurate inversion procedure to reconstruct from Monte Carlo data and RISM the "exact" direct correlation function. In agreement with such calculations and consistent with the forecast of rigorous diagrammatic analysis, all theories predict the occurrence in the direct correlation function of a first cusp inside the dumbbell core and (with the obvious exception of the PY) of a second cusp outside; the cusps' heights are also qualitatively well reproduced by the theories, except at high densities.

  14. CI therapy distribution: theory, evidence and practice.

    PubMed

    Sterr, Annette; Saunders, Amy

    2006-01-01

    Traditional rehabilitation for hemiplegia is not necessarily based on a supported theoretical foundation and some evidence questiones the efficacy of current practice. The uncertainty relating to underlying theories is a serious issue, henceforth there has been a move to base treatment strategies on scientific foundations which incorporate knowledge of human learning mechanisms and accompanying neurobiological processes. In this paper we argue that constraint induced movement therapy is a potentially very effective intervention that benefits from a strong theoretical grounding. It is demonstrated that the treatment mechanisms are supported by established behavioural learning theory and evidence of brain plasticity. As empirical support for the therapy is gradually mounting, the integration into mainstream practice lends itself as a natural course. In this paper, a series of issues surrounding the distribution of CIT such as constraint use, dose response relationships and accessibility to a wider group of patients are discussed. Further research in these areas is considered important for CIT integration into mainstream practice.

  15. A closure relation to molecular theory of solvation for macromolecules

    NASA Astrophysics Data System (ADS)

    Kobryn, Alexander E.; Gusarov, Sergey; Kovalenko, Andriy

    2016-10-01

    We propose a closure to the integral equations of molecular theory of solvation, particularly suitable for polar and charged macromolecules in electrolyte solution. This includes such systems as oligomeric polyelectrolytes at a finite concentration in aqueous and various non-aqueous solutions, as well as drug-like compounds in solution. The new closure by Kobryn, Gusarov, and Kovalenko (KGK closure) imposes the mean spherical approximation (MSA) almost everywhere in the solvation shell but levels out the density distribution function to zero (with the continuity at joint boundaries) inside the repulsive core and in the spatial regions of strong density depletion emerging due to molecular associative interactions. Similarly to MSA, the KGK closure reduces the problem to a linear equation for the direct correlation function which is predefined analytically on most of the solvation shells and has to be determined numerically on a relatively small (three-dimensional) domain of strong depletion, typically within the repulsive core. The KGK closure leads to the solvation free energy in the form of the Gaussian fluctuation (GF) functional. We first test the performance of the KGK closure coupled to the reference interaction site model (RISM) integral equations on the examples of Lennard-Jones liquids, polar and nonpolar molecular solvents, including water, and aqueous solutions of simple ions. The solvation structure, solvation chemical potential, and compressibility obtained from RISM with the KGK closure favorably compare to the results of the hypernetted chain (HNC) and Kovalenko-Hirata (KH) closures, including their combination with the GF solvation free energy. We then use the KGK closure coupled to RISM to obtain the solvation structure and thermodynamics of oligomeric polyelectrolytes and drug-like compounds at a finite concentration in electrolyte solution, for which no convergence is obtained with other closures. For comparison, we calculate their solvation

  16. 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.

  17. DPD with effective pair potential from integral equation theory of molecular liquids

    NASA Astrophysics Data System (ADS)

    Kobryn, Alexander; Nikolić, Dragan; Lyubimova, Olga; Gusarov, Sergey; Kovalenko, Andriy

    2014-03-01

    A coarsening method of soft matter systems in solution is presented, in which the coarse grained (CG) force field is determined based on the statistical mechanical, integral equation theory of molecular liquids in interaction site representation, also known as reference interaction site model (RISM). Coarse graining is accomplished by a structure-matching procedure for solute CG beads without solvent that reproduces the corresponding distribution of all-atom solute in solvent obtained from RISM. Termed as an effective pair potential, the introduced potential of interaction between CG beads includes the effect of solvent and is used in dissipative particle dynamics (DPD) instead of the conservative force potential defined heuristically. It enables high flexibility in specifying the composition of solute CG beads and allows excluding solvent from explicit consideration in DPD. The suggested CG molecular model has been tested computationally and is shown to be a useful tool in investigating both structural and dynamic properties of polymer solutions and a promising platform for studies of macromolecular, supramolecular, and biomolecular systems in solution that require thermodynamic consistency, high accuracy, and computational efficiency. Department of Mechanical Engineering, University of Alberta, Edmonton, Alberta T6G2G8, Canada.

  18. Efficient stream distributions in radiative transfer theory

    NASA Technical Reports Server (NTRS)

    Whitney, C.

    1974-01-01

    This paper discusses a new, computationally-efficient method for approximating the integro-differential equation of radiative transfer with a finite set of coupled differential equations for discrete streams. The method uses recommended spatial distributions of streams that are quite different from those typically used in that they are based on the symmetry of several regular Platonic solids. To facilitate the use of such distributions, an explicit, one-parameter relationship between the physical radiance and the abstract stream is formulated. The parameter is used to determine the minimum number of streams required in the radiative transfer model. Accuracy and computational efficiency are shown to be served best by choosing a stream distribution that is invariant to a large number of three space rotations. For various values of the above-mentioned parameter, the resulting recommended stream distribution is shown to be more computationally efficient than more conventional stream distributions. Finally, the incorporation of polarization in the stream definition is described.

  19. Small molecule hydration energy and entropy from 3D-RISM

    NASA Astrophysics Data System (ADS)

    Johnson, J.; Case, D. A.; Yamazaki, T.; Gusarov, S.; Kovalenko, A.; Luchko, T.

    2016-09-01

    Implicit solvent models offer an attractive way to estimate the effects of a solvent environment on the properties of small or large solutes without the complications of explicit simulations. One common test of accuracy is to compute the free energy of transfer from gas to liquid for a variety of small molecules, since many of these values have been measured. Studies of the temperature dependence of these values (i.e. solvation enthalpies and entropies) can provide additional insights into the performance of implicit solvent models. Here, we show how to compute temperature derivatives of hydration free energies for the 3D-RISM integral equation approach. We have computed hydration free energies of 1123 small drug-like molecules (both neutral and charged). Temperature derivatives were also used to calculate hydration energies and entropies of 74 of these molecules (both neutral and charged) for which experimental data is available. While direct results have rather poor agreement with experiment, we have found that several previously proposed linear hydration free energy correction schemes give good agreement with experiment. These corrections also provide good agreement for hydration energies and entropies though simple extensions are required in some cases.

  20. The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous p K a, and cyclohexane-water log D

    NASA Astrophysics Data System (ADS)

    Tielker, Nicolas; Tomazic, Daniel; Heil, Jochen; Kloss, Thomas; Ehrhart, Sebastian; Güssregen, Stefan; Schmidt, K. Friedemann; Kast, Stefan M.

    2016-11-01

    We predict cyclohexane-water distribution coefficients (log D 7.4) for drug-like molecules taken from the SAMPL5 blind prediction challenge by the "embedded cluster reference interaction site model" (EC-RISM) integral equation theory. This task involves the coupled problem of predicting both partition coefficients (log P) of neutral species between the solvents and aqueous acidity constants (p K a) in order to account for a change of protonation states. The first issue is addressed by calibrating an EC-RISM-based model for solvation free energies derived from the "Minnesota Solvation Database" (MNSOL) for both water and cyclohexane utilizing a correction based on the partial molar volume, yielding a root mean square error (RMSE) of 2.4 kcal mol-1 for water and 0.8-0.9 kcal mol-1 for cyclohexane depending on the parametrization. The second one is treated by employing on one hand an empirical p K a model (MoKa) and, on the other hand, an EC-RISM-derived regression of published acidity constants (RMSE of 1.5 for a single model covering acids and bases). In total, at most 8 adjustable parameters are necessary (2-3 for each solvent and two for the p K a) for training solvation and acidity models. Applying the final models to the log D 7.4 dataset corresponds to evaluating an independent test set comprising other, composite observables, yielding, for different cyclohexane parametrizations, 2.0-2.1 for the RMSE with the first and 2.2-2.8 with the combined first and second SAMPL5 data set batches. Notably, a pure log P model (assuming neutral species only) performs statistically similarly for these particular compounds. The nature of the approximations and possible perspectives for future developments are discussed.

  1. The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D.

    PubMed

    Tielker, Nicolas; Tomazic, Daniel; Heil, Jochen; Kloss, Thomas; Ehrhart, Sebastian; Güssregen, Stefan; Schmidt, K Friedemann; Kast, Stefan M

    2016-11-01

    We predict cyclohexane-water distribution coefficients (log D 7.4) for drug-like molecules taken from the SAMPL5 blind prediction challenge by the "embedded cluster reference interaction site model" (EC-RISM) integral equation theory. This task involves the coupled problem of predicting both partition coefficients (log P) of neutral species between the solvents and aqueous acidity constants (pK a) in order to account for a change of protonation states. The first issue is addressed by calibrating an EC-RISM-based model for solvation free energies derived from the "Minnesota Solvation Database" (MNSOL) for both water and cyclohexane utilizing a correction based on the partial molar volume, yielding a root mean square error (RMSE) of 2.4 kcal mol(-1) for water and 0.8-0.9 kcal mol(-1) for cyclohexane depending on the parametrization. The second one is treated by employing on one hand an empirical pK a model (MoKa) and, on the other hand, an EC-RISM-derived regression of published acidity constants (RMSE of 1.5 for a single model covering acids and bases). In total, at most 8 adjustable parameters are necessary (2-3 for each solvent and two for the pK a) for training solvation and acidity models. Applying the final models to the log D 7.4 dataset corresponds to evaluating an independent test set comprising other, composite observables, yielding, for different cyclohexane parametrizations, 2.0-2.1 for the RMSE with the first and 2.2-2.8 with the combined first and second SAMPL5 data set batches. Notably, a pure log P model (assuming neutral species only) performs statistically similarly for these particular compounds. The nature of the approximations and possible perspectives for future developments are discussed.

  2. Raney Distributions and Random Matrix Theory

    NASA Astrophysics Data System (ADS)

    Forrester, Peter J.; Liu, Dang-Zheng

    2015-03-01

    Recent works have shown that the family of probability distributions with moments given by the Fuss-Catalan numbers permit a simple parameterized form for their density. We extend this result to the Raney distribution which by definition has its moments given by a generalization of the Fuss-Catalan numbers. Such computations begin with an algebraic equation satisfied by the Stieltjes transform, which we show can be derived from the linear differential equation satisfied by the characteristic polynomial of random matrix realizations of the Raney distribution. For the Fuss-Catalan distribution, an equilibrium problem characterizing the density is identified. The Stieltjes transform for the limiting spectral density of the singular values squared of the matrix product formed from inverse standard Gaussian matrices, and standard Gaussian matrices, is shown to satisfy a variant of the algebraic equation relating to the Raney distribution. Supported on , we show that it too permits a simple functional form upon the introduction of an appropriate choice of parameterization. As an application, the leading asymptotic form of the density as the endpoints of the support are approached is computed, and is shown to have some universal features.

  3. Hydration Free Energies of Molecular Ions from Theory and Simulation.

    PubMed

    Misin, Maksim; Fedorov, Maxim V; Palmer, David S

    2016-02-11

    We present a theoretical/computational framework for accurate calculation of hydration free energies of ionized molecular species. The method is based on a molecular theory, 3D-RISM, combined with a recently developed pressure correction (PC+). The 3D-RISM/PC+ model can provide ∼3 kcal/mol hydration free energy accuracy for a large variety of ionic compounds, provided that the Galvani potential of water is taken into account. The results are compared with direct atomistic simulations. Several methodological aspects of hydration free energy calculations for charged species are discussed.

  4. Plaie iatrogène de l'artère carotide commune secondaire a un cathétérisme veineux jugulaire interne

    PubMed Central

    Lame, Cheikh Ahmédou; Loum, Birame; Keita, Ibrahima; Diallo, Thierno Boubacar; Sow, Alamasso

    2017-01-01

    La plaie carotidienne lors du cathétérisme jugulaire veineux est un accident rare mais pouvant être dramatique. Nous rapportons un cas d'hématome cervical compressif avec hémothorax survenu à la suite d'une plaie de l'artère carotide commune au décours d'un cathétérisme veineux jugulaire interne. Le diagnostic et la prise en charge de ce type de complication sont discutés. PMID:28450997

  5. Hybrid solvation models for bulk, interface, and membrane: Reference interaction site methods coupled with density functional theory

    NASA Astrophysics Data System (ADS)

    Nishihara, S.; Otani, M.

    2017-09-01

    We present two hybrid solvation models for the calculation of the solvation structure with model 1 in a confined nanospace in bulk materials and model 2 at solid/liquid interfaces where an electrode is in contact with an electrolyte and a membrane is immersed into a solution. The hybrid theory is based on the reference interaction site method (RISM) for the solvent region. The electronic structure of a bulk material, an electrode, and a membrane is treated by density functional theory with the plane-wave basis and pseudopotentials technique. For model 1, we use the three-dimensional RISM (3D-RISM) by imposing a 3D periodic boundary condition on the system. However, for model 2, we reformulate the RISM by means of a two-dimensional boundary condition parallel to the surface and an open boundary condition normal to the surface. Four benchmark calculations are performed for the formaldehyde-water system, water packed into a zeolite framework, a NaCl solution in contact with an Al electrode, and an Al thin film immersed in a NaCl solution with different concentrations. The calculations are shown to be efficient and stable. Because of the flexibility of the RISM theory, the models are considered to be applicable to a wide range of solid/liquid interfaces.

  6. Distributed Leadership through the Lens of Activity Theory

    ERIC Educational Resources Information Center

    Yuen, Jeanne Ho Pau; Victor Chen, Der-Thanq; Ng, David

    2016-01-01

    Purpose: Using Activity Theory as an interpretive lens to examine the distribution of leadership, this paper shares a case study on how leadership for an ICT project was distributed in a Singapore school. Method: The case study involved observations of 49 meetings and 34 interviews of leaders and the teachers who were involved in the ICT project.…

  7. Distributed Leadership through the Lens of Activity Theory

    ERIC Educational Resources Information Center

    Yuen, Jeanne Ho Pau; Victor Chen, Der-Thanq; Ng, David

    2016-01-01

    Purpose: Using Activity Theory as an interpretive lens to examine the distribution of leadership, this paper shares a case study on how leadership for an ICT project was distributed in a Singapore school. Method: The case study involved observations of 49 meetings and 34 interviews of leaders and the teachers who were involved in the ICT project.…

  8. Product Distribution Theory and Semi-Coordinate Transformations

    NASA Technical Reports Server (NTRS)

    Airiau, Stephane; Wolpert, David H.

    2004-01-01

    Product Distribution (PD) theory is a new framework for doing distributed adaptive control of a multiagent system (MAS). We introduce the technique of "coordinate transformations" in PD theory gradient descent. These transformations selectively couple a few agents with each other into "meta-agents". Intuitively, this can be viewed as a generalization of forming binding contracts between those agents. Doing this sacrifices a bit of the distributed nature of the MAS, in that there must now be communication from multiple agents in determining what joint-move is finally implemented However, as we demonstrate in computer experiments, these transformations improve the performance of the MAS.

  9. Product Distribution Theory for Control of Multi-Agent Systems

    NASA Technical Reports Server (NTRS)

    Lee, Chia Fan; Wolpert, David H.

    2004-01-01

    Product Distribution (PD) theory is a new framework for controlling Multi-Agent Systems (MAS's). First we review one motivation of PD theory, as the information-theoretic extension of conventional full-rationality game theory to the case of bounded rational agents. In this extension the equilibrium of the game is the optimizer of a Lagrangian of the (probability distribution of) the joint stare of the agents. Accordingly we can consider a team game in which the shared utility is a performance measure of the behavior of the MAS. For such a scenario the game is at equilibrium - the Lagrangian is optimized - when the joint distribution of the agents optimizes the system's expected performance. One common way to find that equilibrium is to have each agent run a reinforcement learning algorithm. Here we investigate the alternative of exploiting PD theory to run gradient descent on the Lagrangian. We present computer experiments validating some of the predictions of PD theory for how best to do that gradient descent. We also demonstrate how PD theory can improve performance even when we are not allowed to rerun the MAS from different initial conditions, a requirement implicit in some previous work.

  10. An Introduction to Collision Theory Rate Constants via Distribution Functions.

    ERIC Educational Resources Information Center

    McAlduff, E. J.

    1980-01-01

    Described is an introduction to the collision theory by arriving at the many degrees of freedom rote constant and showing that the (-Ea/RT) is a special case and corresponds to activation in 2 squared terms on the line of center rate constant, which is found through the use of distributed functions. (Author/DS)

  11. Integral equation theory for counterion distribution in polyelectrolyte solutions

    NASA Astrophysics Data System (ADS)

    Shew, Chwen-Yang; Yethiraj, Arun

    1998-03-01

    An integral equation theory is developed to explore the behavior of rigid and flexible polyelectolyte solutions with explicit counter ions. The theory makes predictions for the distribution of counterions around the polyion in addition to polyion-polyion correlation and polymer conformations. For rigid polyelectrolytes, the theory is to fit the scattering spectra of tobacco mosaic virus solutions. In dilute solutions, the effective charge decreases as concentration is increased. The results are consistent with the nature of TMV molecules as weak polyacids. For flexible polyelectrolytes, we have extended the previous work of one component thread model and Koyama chain model to this system. The counterion distribution is very sensitive to polyion concentration. Theoretical calculations are consistent with simulation results.

  12. A geometric theory for Lévy distributions

    SciTech Connect

    Eliazar, Iddo

    2014-08-15

    Lévy distributions are of prime importance in the physical sciences, and their universal emergence is commonly explained by the Generalized Central Limit Theorem (CLT). However, the Generalized CLT is a geometry-less probabilistic result, whereas physical processes usually take place in an embedding space whose spatial geometry is often of substantial significance. In this paper we introduce a model of random effects in random environments which, on the one hand, retains the underlying probabilistic structure of the Generalized CLT and, on the other hand, adds a general and versatile underlying geometric structure. Based on this model we obtain geometry-based counterparts of the Generalized CLT, thus establishing a geometric theory for Lévy distributions. The theory explains the universal emergence of Lévy distributions in physical settings which are well beyond the realm of the Generalized CLT.

  13. Flux theory for Poisson distributed pores with Gaussian permeability.

    PubMed

    Salinas, Dino G

    2016-01-01

    The mean of the solute flux through membrane pores depends on the random distribution and permeability of the pores. Mathematical models including such randomness factors make it possible to obtain statistical parameters for pore characterization. Here, assuming that pores follow a Poisson distribution in the lipid phase and that their permeabilities follow a Gaussian distribution, a mathematical model for solute dynamics is obtained by applying a general result from a previous work regarding any number of different kinds of randomly distributed pores. The new proposed theory is studied using experimental parameters obtained elsewhere, and a method for finding the mean single pore flux rate from liposome flux assays is suggested. This method is useful for pores without requiring studies by patch-clamp in single cells or single-channel recordings. However, it does not apply in the case of ion-selective channels, in which a more complex flux law combining the concentration and electrical gradient is required.

  14. The effectiveness of mean-field theory for avalanche distributions

    NASA Astrophysics Data System (ADS)

    Lee, Edward; Raju, Archishman; Sethna, James

    We explore the mean-field theory of the pseudogap found in avalanche systems with long-range anisotropic interactions using analytical and numerical tools. The pseudogap in the density of low-stability states emerges from the competition between stabilizing interactions between spins in an avalanche and the destabilizing random movement towards the threshold caused by anisotropic couplings. Pazmandi et al. have shown that for the Sherrington-Kirkpatrick model, the pseudogap scales linearly and produces a distribution of avalanche sizes with exponent t=1 in contrast with that predicted from RFIM t=3/2. Lin et al. have argued that the scaling exponent ? of the pseudogap depends on the tail of the distribution of couplings and on non-universal values like the strain rate and the magnitude of the coupling strength. Yet others have argued that the relationship between the pseudogap scaling and the distribution of avalanche sizes is dependent on dynamical details. Despite the theoretical arguments, the class of RFIM mean-field models is surprisingly good at predicting the distribution of avalanche sizes in a variety of different magnetic systems. We investigate these differences with a combination of theory and simulation.

  15. Extracting water and ion distributions from solution x-ray scattering experiments

    PubMed Central

    Nguyen, Hung T.; Pabit, Suzette A.; Pollack, Lois; Case, David A.

    2016-01-01

    Small-angle X-ray scattering measurements can provide valuable information about the solvent environment around biomolecules, but it can be difficult to extract solvent-specific information from observed intensity profiles. Intensities are proportional to the square of scattering amplitudes, which are complex quantities. Amplitudes in the forward direction are real, and the contribution from a solute of known structure (and from the waters it excludes) can be estimated from theory; hence, the amplitude arising from the solvent environment can be computed by difference. We have found that this “square root subtraction scheme” can be extended to non-zero q values, out to 0.1 Å−1 for the systems considered here, since the phases arising from the solute and from the water environment are nearly identical in this angle range. This allows us to extract aspects of the water and ion distributions (beyond their total numbers), by combining experimental data for the complete system with calculations for the solutes. We use this approach to test molecular dynamics and integral-equation (3D-RISM (three-dimensional reference interaction site model)) models for solvent structure around myoglobin, lysozyme, and a 25 base-pair duplex DNA. Comparisons can be made both in Fourier space and in terms of the distribution of interatomic distances in real space. Generally, computed solvent distributions arising from the MD simulations fit experimental data better than those from 3D-RISM, even though the total small-angle X-ray scattering patterns are very similar; this illustrates the potential power of this sort of analysis to guide the development of computational models. PMID:27276943

  16. Extracting water and ion distributions from solution x-ray scattering experiments.

    PubMed

    Nguyen, Hung T; Pabit, Suzette A; Pollack, Lois; Case, David A

    2016-06-07

    Small-angle X-ray scattering measurements can provide valuable information about the solvent environment around biomolecules, but it can be difficult to extract solvent-specific information from observed intensity profiles. Intensities are proportional to the square of scattering amplitudes, which are complex quantities. Amplitudes in the forward direction are real, and the contribution from a solute of known structure (and from the waters it excludes) can be estimated from theory; hence, the amplitude arising from the solvent environment can be computed by difference. We have found that this "square root subtraction scheme" can be extended to non-zero q values, out to 0.1 Å(-1) for the systems considered here, since the phases arising from the solute and from the water environment are nearly identical in this angle range. This allows us to extract aspects of the water and ion distributions (beyond their total numbers), by combining experimental data for the complete system with calculations for the solutes. We use this approach to test molecular dynamics and integral-equation (3D-RISM (three-dimensional reference interaction site model)) models for solvent structure around myoglobin, lysozyme, and a 25 base-pair duplex DNA. Comparisons can be made both in Fourier space and in terms of the distribution of interatomic distances in real space. Generally, computed solvent distributions arising from the MD simulations fit experimental data better than those from 3D-RISM, even though the total small-angle X-ray scattering patterns are very similar; this illustrates the potential power of this sort of analysis to guide the development of computational models.

  17. Predicting the binding free energy of the inclusion process of 2-hydroxypropyl-β-cyclodextrin and small molecules by means of the MM/3D-RISM method

    NASA Astrophysics Data System (ADS)

    Sugita, Masatake; Hirata, Fumio

    2016-09-01

    A protocol to calculate the binding free energy of a host-guest system is proposed based on the MM/3D-RISM method, taking cyclodextrin derivatives and their ligands as model systems. The protocol involves the procedure to identify the most probable binding mode (MPBM) of receptors and ligands by means of the umbrella sampling method. The binding free energies calculated by the MM/3D-RISM method for the complexes of the seven ligands with the MPBM of the cyclodextrin, and with the fluctuated structures around it, are in agreement with the corresponding experimental data in a semi-quantitative manner. It suggests that the protocol proposed here is promising for predicting the binding affinity of a small ligand to a relatively rigid receptor such as cyclodextrin.

  18. Species Distributions, Quantum Theory, and the Enhancement of Biodiversity Measures.

    PubMed

    Real, Raimundo; Barbosa, A Márcia; Bull, Joseph W

    2017-05-01

    Species distributions are typically represented by records of their observed occurrence at a given spatial and temporal scale. Such records are inevitably incomplete and contingent on the spatial-temporal circumstances under which the observations were made. Moreover, organisms may respond differently to similar environmental conditions at different places or moments, so their distribution is, in principle, not completely predictable. We argue that this uncertainty exists, and warrants considering species distributions as analogous to coherent quantum objects, whose distributions are better described by a wavefunction rather than by a set of locations. We use this to extend the existing concept of "dark diversity", which incorporates into biodiversity metrics those species that could, but which have not yet been observed to, inhabit a region-thereby developing the idea of "potential biodiversity". We show how conceptualizing species' distributions in this way could help overcome important weaknesses in current biodiversity metrics, both in theory and by using a worked case study of mammal distributions in Spain over the last decade. We propose that considerable theoretical advances could eventually be gained through interdisciplinary collaboration between biogeographers and quantum physicists. [Biogeography; favorability; physics; predictability; probability; species occurrence; uncertainty; wavefunction. © The Author(s) 2016. Published by Oxford University Press, on behalf of the Society of Systematic Biologists. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  19. Towards Resource Theory of Coherence in Distributed Scenarios

    NASA Astrophysics Data System (ADS)

    Streltsov, Alexander; Rana, Swapan; Bera, Manabendra Nath; Lewenstein, Maciej

    2017-01-01

    The search for a simple description of fundamental physical processes is an important part of quantum theory. One example for such an abstraction can be found in the distance lab paradigm: if two separated parties are connected via a classical channel, it is notoriously difficult to characterize all possible operations these parties can perform. This class of operations is widely known as local operations and classical communication. Surprisingly, the situation becomes comparably simple if the more general class of separable operations is considered, a finding that has been extensively used in quantum information theory for many years. Here, we propose a related approach for the resource theory of quantum coherence, where two distant parties can perform only measurements that do not create coherence and can communicate their outcomes via a classical channel. We call this class local incoherent operations and classical communication. While the characterization of this class is also difficult in general, we show that the larger class of separable incoherent operations has a simple mathematical form, yet still preserves the main features of local incoherent operations and classical communication. We demonstrate the relevance of our approach by applying it to three different tasks: assisted coherence distillation, quantum teleportation, and single-shot quantum state merging. We expect that the results we obtain in this work also transfer to other concepts of coherence that are discussed in recent literature. The approach we present here opens new ways to study the resource theory of coherence in distributed scenarios.

  20. Toward a theory of distributed word expert natural language parsing

    NASA Technical Reports Server (NTRS)

    Rieger, C.; Small, S.

    1981-01-01

    An approach to natural language meaning-based parsing in which the unit of linguistic knowledge is the word rather than the rewrite rule is described. In the word expert parser, knowledge about language is distributed across a population of procedural experts, each representing a word of the language, and each an expert at diagnosing that word's intended usage in context. The parser is structured around a coroutine control environment in which the generator-like word experts ask questions and exchange information in coming to collective agreement on sentence meaning. The word expert theory is advanced as a better cognitive model of human language expertise than the traditional rule-based approach. The technical discussion is organized around examples taken from the prototype LISP system which implements parts of the theory.

  1. Toward a theory of distributed word expert natural language parsing

    NASA Technical Reports Server (NTRS)

    Rieger, C.; Small, S.

    1981-01-01

    An approach to natural language meaning-based parsing in which the unit of linguistic knowledge is the word rather than the rewrite rule is described. In the word expert parser, knowledge about language is distributed across a population of procedural experts, each representing a word of the language, and each an expert at diagnosing that word's intended usage in context. The parser is structured around a coroutine control environment in which the generator-like word experts ask questions and exchange information in coming to collective agreement on sentence meaning. The word expert theory is advanced as a better cognitive model of human language expertise than the traditional rule-based approach. The technical discussion is organized around examples taken from the prototype LISP system which implements parts of the theory.

  2. The ideal free distribution: theory and engineering application.

    PubMed

    Quijano, Nicanor; Passino, Kevin M

    2007-02-01

    We extend the theory of the "ideal free distribution" (IFD) from theoretical ecology by providing methods to analytically find the distribution for a relatively general class of "suitability" functions. We show that the resulting IFD is a Nash equilibrium and an evolutionarily stable strategy (ESS). Moreover, we show that for a certain cost function it is a global optimum point. We introduce the "replicator dynamics" for the IFD and show that we provide an allocation strategy that is guaranteed to achieve the IFD. Finally, we show how this allocation strategy can achieve an IFD for a multizone temperature control problem that corresponds to achieving the maximum uniform temperature on a grid under a multivariable saturation constraint.

  3. Pion momentum distributions in the nucleon in chiral effective theory

    SciTech Connect

    Burkardt, Matthias R.; Hendricks, K. S.; Ji, Cheung Ryong; Melnitchouk, Wally; Thomas, Anthony W.

    2013-03-01

    We compute the light-cone momentum distributions of pions in the nucleon in chiral effective theory using both pseudovector and pseudoscalar pion--nucleon couplings. For the pseudovector coupling we identify $\\delta$-function contributions associated with end-point singularities arising from the pion-nucleon rainbow diagrams, as well as from pion tadpole diagrams which are not present in the pseudoscalar model. Gauge invariance is demonstrated, to all orders in the pion mass, with the inclusion of Weinberg-Tomozawa couplings involving operator insertions at the $\\pi NN$ vertex. The results pave the way for phenomenological applications of pion cloud models that are manifestly consistent with the chiral symmetry properties of QCD.

  4. Spatiotemporal Chaos in Distributed Systems: Theory and Practice

    NASA Astrophysics Data System (ADS)

    Pavlos, George P.; Iliopoulos, A. C.; Tsoutsouras, V. G.; Karakatsanis, L. P.; Pavlos, E. G.

    This paper presents theoretical and experimental results concerning the hypothesis of spatiotemporal chaos in distributed physical systems far from equilibrium. Modern tools of nonlinear time series analysis, such as the correlation dimension and the maximum Lyapunov exponent, were applied to various time series, corresponding to different physical systems such as space plasmas (solar flares, magnetic-electric field components) lithosphere-faults system (earthquakes) brain and cardiac dynamics during or without epileptic episodes. Futhermore, the method of surrogate data was used for the exclusion of 'pseudo chaos' caused by the nonlinear distortion of a purely stochastic process. The results of the nonlinear analysis presented in this study constitute experimental evidence for significant phenomena indicated by the theory of nonequilibrium dynamics such as nonequilibrium phase transition, chaotic synchronization, chaotic intermittency, directed percolation, defect turbulence, spinodal nucleation and clustering.

  5. Orbit Limited Theory in the Solar Wind - kappa Distributions

    NASA Astrophysics Data System (ADS)

    Martinović, M. M.

    2016-06-01

    When a solid object is immersed into ionized gas it gets brought to a certain value of electrostatic potential and surrounded by a space charge region called `plasma sheath'. Through this region, particles are attracted or repelled from the surface of the charge collecting object. For collisionless plasma, this process is described by the so-called orbit limited theory, which explains how the collection of particles is determined by the collector geometry and plasma velocity distribution function (VDF). In this article, we provide explicit orbit-limited currents expressions for generalized Lorentzian (κ) distributions. This work is useful to describe the charging processes of objects in non-collisional plasmas like the solar wind, where the electrons VDF is often observed to exhibit quasi power-law populations of suprathermal particles. It is found that these 'suprathermals' considerably increase the charge collection. Since the surface charging process that determines the value of electrostatic potential is also affected by the plasma VDF, calculation of the collector potential in the solar wind is described along with some quantitative predictions.

  6. A 3D-RISM-SCF method with dual solvent boxes for a highly polarized system: application to 1,6-anhydrosugar formation reaction of phenyl α- and β-D-glucosides under basic conditions.

    PubMed

    Aono, Shinji; Hosoya, Takashi; Sakaki, Shigeyoshi

    2013-05-07

    One of the difficulties in application of the usual reference interaction site model self-consistent field (RISM-SCF) method to a highly polarized and bulky system arises from the approximate evaluation of electrostatic potential (ESP) with pure point charges. To improve this ESP evaluation, the ESP near a solute is directly calculated with a solute electronic wavefunction, that distant from a solute is approximately calculated with solute point charges, and they are connected with a switching function. To evaluate the fine solvation structure near the solute by incorporating the long-range solute-solvent Coulombic interaction with low computational cost, we introduced the dual solvent box protocol; one small box with the fine spacing is employed for the first and the second solvation shells and the other large box with the normal spacing is employed for long-range solute-solvent interaction. The levoglucosan formation from phenyl α- and β-d-glucosides under basic conditions is successfully inspected by this 3D-RISM-SCF method at the MP2 and SCS-MP2 levels, though the 1D-RISM-SCF could not be applied to this reaction due to the presence of highly polarized and bulky species. This 3D-RISM-SCF calculation reproduces the experimentally reported higher reactivity of the β-anomer. The 3D-RISM-SCF-calculated activation free energy for the β-anomer is closer to the experimental value than the PCM-calculated one. Interestingly, the solvation effect increases the difference in reactivity between these two anomers. The reason is successfully elucidated with 3D-RISM-SCF-calculated microscopic solvation structure and decomposition analysis of solute-solvent interaction.

  7. Beyond Flory theory: Distribution functions for interacting lattice trees

    NASA Astrophysics Data System (ADS)

    Rosa, Angelo; Everaers, Ralf

    2017-01-01

    While Flory theories [J. Isaacson and T. C. Lubensky, J. Physique Lett. 41, 469 (1980), 10.1051/jphyslet:019800041019046900; M. Daoud and J. F. Joanny, J. Physique 42, 1359 (1981), 10.1051/jphys:0198100420100135900; A. M. Gutin et al., Macromolecules 26, 1293 (1993), 10.1021/ma00058a016] provide an extremely useful framework for understanding the behavior of interacting, randomly branching polymers, the approach is inherently limited. Here we use a combination of scaling arguments and computer simulations to go beyond a Gaussian description. We analyze distribution functions for a wide variety of quantities characterizing the tree connectivities and conformations for the four different statistical ensembles, which we have studied numerically in [A. Rosa and R. Everaers, J. Phys. A: Math. Theor. 49, 345001 (2016), 10.1088/1751-8113/49/34/345001 and J. Chem. Phys. 145, 164906 (2016), 10.1063/1.4965827]: (a) ideal randomly branching polymers, (b) 2 d and 3 d melts of interacting randomly branching polymers, (c) 3 d self-avoiding trees with annealed connectivity, and (d) 3 d self-avoiding trees with quenched ideal connectivity. In particular, we investigate the distributions (i) pN(n ) of the weight, n , of branches cut from trees of mass N by severing randomly chosen bonds; (ii) pN(l ) of the contour distances, l , between monomers; (iii) pN(r ⃗) of spatial distances, r ⃗, between monomers, and (iv) pN(r ⃗|l ) of the end-to-end distance of paths of length l . Data for different tree sizes superimpose, when expressed as functions of suitably rescaled observables x ⃗=r ⃗/√{ } or x =l / . In particular, we observe a generalized Kramers relation for the branch weight distributions (i) and find that all the other distributions (ii-iv) are of Redner-des Cloizeaux type, q (x ⃗) =C |x| θexp(-(K|x |) t) . We propose a coherent framework, including generalized Fisher-Pincus relations, relating most of the RdC exponents to each other and to the

  8. Beyond Flory theory: Distribution functions for interacting lattice trees.

    PubMed

    Rosa, Angelo; Everaers, Ralf

    2017-01-01

    While Flory theories [J. Isaacson and T. C. Lubensky, J. Physique Lett. 41, 469 (1980)JPSLBO0302-072X10.1051/jphyslet:019800041019046900; M. Daoud and J. F. Joanny, J. Physique 42, 1359 (1981)JOPQAG0302-073810.1051/jphys:0198100420100135900; A. M. Gutin et al., Macromolecules 26, 1293 (1993)MAMOBX0024-929710.1021/ma00058a016] provide an extremely useful framework for understanding the behavior of interacting, randomly branching polymers, the approach is inherently limited. Here we use a combination of scaling arguments and computer simulations to go beyond a Gaussian description. We analyze distribution functions for a wide variety of quantities characterizing the tree connectivities and conformations for the four different statistical ensembles, which we have studied numerically in [A. Rosa and R. Everaers, J. Phys. A: Math. Theor. 49, 345001 (2016)1751-811310.1088/1751-8113/49/34/345001 and J. Chem. Phys. 145, 164906 (2016)JCPSA60021-960610.1063/1.4965827]: (a) ideal randomly branching polymers, (b) 2d and 3d melts of interacting randomly branching polymers, (c) 3d self-avoiding trees with annealed connectivity, and (d) 3d self-avoiding trees with quenched ideal connectivity. In particular, we investigate the distributions (i) p_{N}(n) of the weight, n, of branches cut from trees of mass N by severing randomly chosen bonds; (ii) p_{N}(l) of the contour distances, l, between monomers; (iii) p_{N}(r[over ⃗]) of spatial distances, r[over ⃗], between monomers, and (iv) p_{N}(r[over ⃗]|l) of the end-to-end distance of paths of length l. Data for different tree sizes superimpose, when expressed as functions of suitably rescaled observables x[over ⃗]=r[over ⃗]/sqrt[〈r^{2}(N)〉] or x=l/〈l(N)〉. In particular, we observe a generalized Kramers relation for the branch weight distributions (i) and find that all the other distributions (ii-iv) are of Redner-des Cloizeaux type, q(x[over ⃗])=C|x|^{θ}exp(-(K|x|)^{t}). We propose a coherent framework, including

  9. The Validation Activities of the APhoRISM EC 7FP Project, Aimed at Post Seismic Damage Mapping, Through a Combined Use of EOS and Ground Data

    NASA Astrophysics Data System (ADS)

    Devanthery, N.; Luzi, G.; Stramondo, S.; Bignami, C.; Pierdicca, N.; Wegmuller, U.; Romaniello, V.; Anniballe, R.; Piscini, A.; Albano, M.; Moro, M.; Crosetto, M.

    2016-08-01

    The estimate of damage after an earthquake using spaceborne remote sensing data is one of the main application of the change detection methodologies widely discussed in literature. APhoRISM - Advanced PRocedures for volcanIc and Seismic Monitoring is a collaborative European Commission project (FP7-SP ACE- 2013-1) addressing the development of innovative methods, using space and ground sensors to support the management and mitigation of the seismic and the volcanic risk. In this paper a novel approach aimed at damage assessment based on the use of a priori information derived by different sources in a preparedness phase is described and a preliminary validation is shown.

  10. Distribution theory approach to implementing directional acoustic sensors.

    PubMed

    Schmidlin, Dean J

    2010-01-01

    The objective of directional acoustic sensors is to provide high directivity while occupying a small amount of space. An idealized point sensor achieves this objective from a knowledge of the spatial partial derivatives of acoustic pressure at a point in space. Direct measurement of these derivatives is difficult in practice. Consequently, it is expedient to come up with indirect methods. The use of pressure sensors to construct finite-difference approximations is an example of such a method. This paper utilizes the theory of distributions to derive another indirect method for estimating the various spatial partial derivatives of the pressure. This alternate method is then used to construct a multichannel filter which processes the acoustic pressure by mean of three-dimensional integral transforms throughout a 6epsilon-length cube centered at the origin. The output of the multichannel filter is a spatially and temporally filtered version of the pressure at the origin. The temporal filter is a lowpass Gaussian filter whose bandwidth is inversely proportional to epsilon. Finally, the lattice method for numerical multiple integration is utilized to develop a discrete-spatial version of the multichannel filter.

  11. M-Estimation for Discrete Data: Asymptotic Distribution Theory and Implications.

    DTIC Science & Technology

    1985-11-01

    n 860 0029 M-ESTIMATION FOR DISCRETE DATA: ASYMPTOTIC DISTRIBUTION THEORY AND IMPLICATIONS by Douglas G. Simpson 1 Departraent of Statistics... distribution theory of M-estimators especially relevant to discrete data, although Theorem 1 is somewhat broader in scope’. The main results are given in...Extended asymptotic distribution theory Conditions for consistency of an M-estimator can be found in Huber (1964, 1967, 1981). Since the smoothness plays

  12. M-Estimation for Discrete Data. Asymptotic Distribution Theory and Implications.

    DTIC Science & Technology

    1985-10-01

    DATA: ASYMPTOTIC DISTRIBUTION THEORY AND IMPLICATIONS by 1 Douglas G. Simpson Departr.ient of Statistics University of Illinois Urbana, Illinois...asymptotic distribution theory of M-estimators especially relevant to discrete data, although Theorem 1 is somewhat broader in scope’. The main results are...The version (2.5) c (X9 / - ), where s(a)=9 / + (c) is defined by (2.3), is slightly more convenient. 3. Extended asymptotic distribution theory Conditions

  13. 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.

  14. 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.

  15. On Developing a Theory of Distributed Computing: Summary of Current Research.

    DTIC Science & Technology

    1980-09-01

    The paradigms of theory can be applied to the problems of concurrency and distribution to yield a rich mathematical theory which will provide a solid framework for practitioner and theoretician alike to use in gaining greater understanding of the exciting and important area of distributed computing . The author is currently engaged in an effort to develop such a theory. This paper summarizes work to date and indicates directions for further research. (Author)

  16. Singularity in the Laboratory Frame Angular Distribution Derived in Two-Body Scattering Theory

    ERIC Educational Resources Information Center

    Dick, Frank; Norbury, John W.

    2009-01-01

    The laboratory (lab) frame angular distribution derived in two-body scattering theory exhibits a singularity at the maximum lab scattering angle. The singularity appears in the kinematic factor that transforms the centre of momentum (cm) angular distribution to the lab angular distribution. We show that it is caused in the transformation by the…

  17. Singularity in the Laboratory Frame Angular Distribution Derived in Two-Body Scattering Theory

    ERIC Educational Resources Information Center

    Dick, Frank; Norbury, John W.

    2009-01-01

    The laboratory (lab) frame angular distribution derived in two-body scattering theory exhibits a singularity at the maximum lab scattering angle. The singularity appears in the kinematic factor that transforms the centre of momentum (cm) angular distribution to the lab angular distribution. We show that it is caused in the transformation by the…

  18. Reference interaction site model and optimized perturbation theories of colloidal dumbbells with increasing anisotropy

    SciTech Connect

    Munaò, Gianmarco Costa, Dino; Caccamo, Carlo; Gámez, Francisco; Giacometti, Achille

    2015-06-14

    We investigate thermodynamic properties of anisotropic colloidal dumbbells in the frameworks provided by the Reference Interaction Site Model (RISM) theory and an Optimized Perturbation Theory (OPT), this latter based on a fourth-order high-temperature perturbative expansion of the free energy, recently generalized to molecular fluids. Our model is constituted by two identical tangent hard spheres surrounded by square-well attractions with same widths and progressively different depths. Gas-liquid coexistence curves are obtained by predicting pressures, free energies, and chemical potentials. In comparison with previous simulation results, RISM and OPT agree in reproducing the progressive reduction of the gas-liquid phase separation as the anisotropy of the interaction potential becomes more pronounced; in particular, the RISM theory provides reasonable predictions for all coexistence curves, bar the strong anisotropy regime, whereas OPT performs generally less well. Both theories predict a linear dependence of the critical temperature on the interaction strength, reproducing in this way the mean-field behavior observed in simulations; the critical density—that drastically drops as the anisotropy increases—turns to be less accurate. Our results appear as a robust benchmark for further theoretical studies, in support to the simulation approach, of self-assembly in model colloidal systems.

  19. Synthesising Theory and Practice: Distributed Leadership in Higher Education

    ERIC Educational Resources Information Center

    Jones, Sandra; Harvey, Marina; Lefoe, Geraldine; Ryland, Kevin

    2014-01-01

    Changes facing higher education from increased government, student and community demands are resulting in a greater focus on leadership within universities. Attempts to adapt to higher education theory that underpins leadership in other sectors have been criticised for failing to recognise its unique role in the development of creative and…

  20. Synthesising Theory and Practice: Distributed Leadership in Higher Education

    ERIC Educational Resources Information Center

    Jones, Sandra; Harvey, Marina; Lefoe, Geraldine; Ryland, Kevin

    2014-01-01

    Changes facing higher education from increased government, student and community demands are resulting in a greater focus on leadership within universities. Attempts to adapt to higher education theory that underpins leadership in other sectors have been criticised for failing to recognise its unique role in the development of creative and…

  1. Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber

    SciTech Connect

    Luchko, T.; Simmerling, C.; Gusarov, S.; Roe, D.R., Case, D.A.; Tuszynski, J.; Kovalenko, A.

    2010-02-01

    We present the three-dimensional molecular theory of solvation (also known as 3D-RISM) coupled with molecular dynamics (MD) simulation by contracting solvent degrees of freedom, accelerated by extrapolating solvent-induced forces and applying them in large multiple time steps (up to 20 fs) to enable simulation of large biomolecules. The method has been implemented in the Amber molecular modeling package and is illustrated here on alanine-dipeptide and protein-G.

  2. Towards a Theory of Distributed Instruction in Creative Arts Education

    ERIC Educational Resources Information Center

    Rosenfeld Halverson, Erica; Lowenhaupt, Rebecca; Kalaitzidis, T. J.

    2015-01-01

    This article examines how arts-based informal learning spaces engage young people at the intersection of creativity and technology. We conducted case studies of four youth media arts organizations to understand how teaching is defined and realized in these contexts. We find that teaching is a distributed act that sits at the intersection of…

  3. Towards a Theory of Distributed Instruction in Creative Arts Education

    ERIC Educational Resources Information Center

    Rosenfeld Halverson, Erica; Lowenhaupt, Rebecca; Kalaitzidis, T. J.

    2015-01-01

    This article examines how arts-based informal learning spaces engage young people at the intersection of creativity and technology. We conducted case studies of four youth media arts organizations to understand how teaching is defined and realized in these contexts. We find that teaching is a distributed act that sits at the intersection of…

  4. A model of a linear synchronous motor based on distribution theory

    NASA Astrophysics Data System (ADS)

    Trapanese, Marco

    2012-04-01

    The fundamental idea of this paper is to use the distribution theory to analyze linear machines in order to include in the mathematical model both ideal and non ideal features. This paper shows how distribution theory can be used to establish a mathematical model able to describe both the ordinary working condition of a Linear Synchronous Motor (LSM) as well the role of the unavoidable irregularities and non ideal features.

  5. Extreme value theory (EVT) application on estimating the distribution of maxima

    NASA Astrophysics Data System (ADS)

    Ramadhani, F. A.; Nurrohmah, S.; Novita, M.

    2017-07-01

    Extreme Value Theory (EVT) has emerged as one of the most important statistical theories for the applied sciences. EVT provides a firm theoretical foundation for building a statistical model describing extreme events. The feature that distinguish extreme value analysis than other statistical analysis is the ability to quantify the behavior of unusually large values even when those values are scarce. One of the key results from EVT is the ability to estimate the distribution of maximum value, that usually called as maxima, using the asymptotic argument. In order to build such models, the Fisher-Tippett theorem which specifies the form of the limit distribution for transformed maxima will be greatly used. Furthermore, it can be shown that there are only three families of possible limit laws for distribution of maxima, which are the Gumbel, Frechet, and Weibull distributions. These three distributions can be expressed in a single distribution function called the generalized extreme value (GEV) distribution.

  6. Theory and Applications of Elliptically Contoured and Related Distributions

    DTIC Science & Technology

    1990-09-01

    statistical inference for the ECD. Survey papers have been published by Muirhead [701, Chmielewski [191, and Fang [371. The purpose of this paper is to...20], Chmielewski [18], Fraser and Ng [59], Jensen and Good [62], and Anderson and Fang [3], found invariant statistics in these classes. Fang and...of those in VE) that have the same form and the same distribution within the entire class. Chmielewski [18] studied invariant statistics for testing

  7. Measurement of continuous distributions of ventilation-perfusion ratios - Theory

    NASA Technical Reports Server (NTRS)

    Wagner, P. D.; Saltzman, H. A.; West, J. B.

    1974-01-01

    The resolution of the technique considered is sufficient to describe smooth distributions containing blood flow to unventilated regions (shunt), ventilation to unperfused regions (dead space), and up to three additional modes over the range of finite ventilation-perfusion ratios. In particular, areas whose ventilation-perfusion ratios are low can be separated from unventilated regions and those whose ventilation-perfusion ratios are high can similarly be distinguished from unperfused areas.

  8. Measurement of continuous distributions of ventilation-perfusion ratios - Theory

    NASA Technical Reports Server (NTRS)

    Wagner, P. D.; Saltzman, H. A.; West, J. B.

    1974-01-01

    The resolution of the technique considered is sufficient to describe smooth distributions containing blood flow to unventilated regions (shunt), ventilation to unperfused regions (dead space), and up to three additional modes over the range of finite ventilation-perfusion ratios. In particular, areas whose ventilation-perfusion ratios are low can be separated from unventilated regions and those whose ventilation-perfusion ratios are high can similarly be distinguished from unperfused areas.

  9. Distributed communication: Implications of cultural-historical activity theory (CHAT) for communication disorders.

    PubMed

    Hengst, Julie A

    2015-01-01

    This article proposes distributed communication as a promising theoretical framework for building supportive environments for child language development. Distributed communication is grounded in an emerging intersection of cultural-historical activity theory (CHAT) and theories of communicative practices that argue for integrating accounts of language, cognition and culture. The article first defines and illustrates through selected research articles, three key principles of distributed communication: (a) language and all communicative resources are inextricably embedded in activity; (b) successful communication depends on common ground built up through short- and long-term histories of participation in activities; and (c) language cannot act alone, but is always orchestrated with other communicative resources. It then illustrates how these principles are fully integrated in everyday interactions by drawing from my research on Cindy Magic, a verbal make-believe game played by a father and his two daughters. Overall, the research presented here points to the remarkably complex communicative environments and sophisticated forms of distributed communication children routinely engage in as they interact with peer and adult communication partners in everyday settings. The article concludes by considering implications of these theories for, and examples of, distributed communication relevant to clinical intervention. Readers will learn about (1) distributed communication as a conceptual tool grounded in an emerging intersection of cultural-historical activity theory and theories of communicative practices and (2) how to apply distributed communication to the study of child language development and to interventions for children with communication disorders. Copyright © 2015 Elsevier Inc. All rights reserved.

  10. Item Response Theory with Estimation of the Latent Population Distribution Using Spline-Based Densities

    ERIC Educational Resources Information Center

    Woods, Carol M.; Thissen, David

    2006-01-01

    The purpose of this paper is to introduce a new method for fitting item response theory models with the latent population distribution estimated from the data using splines. A spline-based density estimation system provides a flexible alternative to existing procedures that use a normal distribution, or a different functional form, for the…

  11. General theory of airfoil sections having arbitrary shape or pressure distribution

    NASA Technical Reports Server (NTRS)

    Allen, H Julian

    1945-01-01

    In this report a theory of thin airfoils of small camber is developed which permits either the velocity distribution corresponding to a given airfoil shape, or the airfoil shape corresponding to a given velocity distribution to be calculated. The procedures to be employed in these calculations are outlined and illustrated with suitable examples.

  12. Two-dimensional fluorescence intensity distribution analysis: theory and applications.

    PubMed

    Kask, P; Palo, K; Fay, N; Brand, L; Mets, U; Ullmann, D; Jungmann, J; Pschorr, J; Gall, K

    2000-04-01

    A method of sample analysis is presented which is based on fitting a joint distribution of photon count numbers. In experiments, fluorescence from a microscopic volume containing a fluctuating number of molecules is monitored by two detectors, using a confocal microscope. The two detectors may have different polarizational or spectral responses. Concentrations of fluorescent species together with two specific brightness values per species are determined. The two-dimensional fluorescence intensity distribution analysis (2D-FIDA), if used with a polarization cube, is a tool that is able to distinguish fluorescent species with different specific polarization ratios. As an example of polarization studies by 2D-FIDA, binding of 5'-(6-carboxytetramethylrhodamine) (TAMRA)-labeled theophylline to an anti-theophylline antibody has been studied. Alternatively, if two-color equipment is used, 2D-FIDA can determine concentrations and specific brightness values of fluorescent species corresponding to individual labels alone and their complex. As an example of two-color 2D-FIDA, binding of TAMRA-labeled somatostatin-14 to the human type-2 high-affinity somatostatin receptors present in stained vesicles has been studied. The presented method is unusually accurate among fluorescence fluctuation methods. It is well suited for monitoring a variety of molecular interactions, including receptors and ligands or antibodies and antigens.

  13. The distributional zeta-function in disordered field theory

    NASA Astrophysics Data System (ADS)

    Svaiter, B. F.; Svaiter, N. F.

    2016-09-01

    In this paper, we present a new mathematical rigorous technique for computing the average free energy of a disordered system with quenched randomness, using the replicas. The basic tool of this technique is a distributional zeta-function, a complex function whose derivative at the origin yields the average free energy of the system as the sum of two contributions: the first one is a series in which all the integer moments of the partition function of the model contribute; the second one, which cannot be written as a series of the integer moments, can be made as small as desired. This result supports the use of integer moments of the partition function, computed via replicas, for expressing the average free energy of the system. One advantage of the proposed formalism is that it does not require the understanding of the properties of the permutation group when the number of replicas goes to zero. Moreover, the symmetry is broken using the saddle-point equations of the model. As an application for the distributional zeta-function technique, we obtain the average free energy of the disordered λφ4 model defined in a d-dimensional Euclidean space.

  14. Analysis of Product Distribution Strategy in Digital Publishing Industry Based on Game-Theory

    NASA Astrophysics Data System (ADS)

    Xu, Li-ping; Chen, Haiyan

    2017-04-01

    The digital publishing output increased significantly year by year. It has been the most vigorous point of economic growth and has been more important to press and publication industry. Its distribution channel has been diversified, which is different from the traditional industry. A deep research has been done in digital publishing industry, for making clear of the constitution of the industry chain and establishing the model of industry chain. The cooperative and competitive relationship between different distribution channels have been analyzed basing on a game-theory. By comparing the distribution quantity and the market size between the static distribution strategy and dynamic distribution strategy, we get the theory evidence about how to choose the distribution strategy to get the optimal benefit.

  15. 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.

  16. Distribution theory for Schrödinger's integral equation

    NASA Astrophysics Data System (ADS)

    Lange, Rutger-Jan

    2015-12-01

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

  17. Evaluating Ecohydrological Theories of Woody Root Distribution in the Kalahari

    PubMed Central

    Bhattachan, Abinash; Tatlhego, Mokganedi; Dintwe, Kebonye; O'Donnell, Frances; Caylor, Kelly K.; Okin, Gregory S.; Perrot, Danielle O.; Ringrose, Susan; D'Odorico, Paolo

    2012-01-01

    The contribution of savannas to global carbon storage is poorly understood, in part due to lack of knowledge of the amount of belowground biomass. In these ecosystems, the coexistence of woody and herbaceous life forms is often explained on the basis of belowground interactions among roots. However, the distribution of root biomass in savannas has seldom been investigated, and the dependence of root biomass on rainfall regime remains unclear, particularly for woody plants. Here we investigate patterns of belowground woody biomass along a rainfall gradient in the Kalahari of southern Africa, a region with consistent sandy soils. We test the hypotheses that (1) the root depth increases with mean annual precipitation (root optimality and plant hydrotropism hypothesis), and (2) the root-to-shoot ratio increases with decreasing mean annual rainfall (functional equilibrium hypothesis). Both hypotheses have been previously assessed for herbaceous vegetation using global root data sets. Our data do not support these hypotheses for the case of woody plants in savannas. We find that in the Kalahari, the root profiles of woody plants do not become deeper with increasing mean annual precipitation, whereas the root-to-shoot ratios decrease along a gradient of increasing aridity. PMID:22470506

  18. Issues in biomedical statistics: comparing means under normal distribution theory.

    PubMed

    Ludbrook, J

    1995-04-01

    The test used most commonly in biomedical research to compare means when measurements have been made on a continuous scale is Student's t-test, followed closely by various forms of analysis of variance. These tests require that defined populations have been randomly sampled, but there are other assumptions about populations and samples that must be satisfied. These include: (i) normality of the population distributions; (ii) equal variance in those normal populations; and (iii) statistical independence of the samples. This review offers advice to investigators on how to recognize breaches of the assumptions of normality and equality of variance, and how to deal with them by modifying the usual t-test or by transforming the experimental data. The sample-size also has an important bearing on statistical inferences: (i) if it is too small, the risk of Type II error is inflated; and (ii) inequality of sample size exaggerates the effects of inequality of variance. The assumption of independence is breached if repeated measurements are made serially rather than in random order, but adjustments to analysis of variance can be made to correct for the inflated risk of Type I error. The review also considers the problem of making multiple comparisons of means, and recommends solutions.

  19. Independent test assessment using the extreme value distribution theory.

    PubMed

    Almeida, Marcio; Blondell, Lucy; Peralta, Juan M; Kent, Jack W; Jun, Goo; Teslovich, Tanya M; Fuchsberger, Christian; Wood, Andrew R; Manning, Alisa K; Frayling, Timothy M; Cingolani, Pablo E; Sladek, Robert; Dyer, Thomas D; Abecasis, Goncalo; Duggirala, Ravindranath; Blangero, John

    2016-01-01

    The new generation of whole genome sequencing platforms offers great possibilities and challenges for dissecting the genetic basis of complex traits. With a very high number of sequence variants, a naïve multiple hypothesis threshold correction hinders the identification of reliable associations by the overreduction of statistical power. In this report, we examine 2 alternative approaches to improve the statistical power of a whole genome association study to detect reliable genetic associations. The approaches were tested using the Genetic Analysis Workshop 19 (GAW19) whole genome sequencing data. The first tested method estimates the real number of effective independent tests actually being performed in whole genome association project by the use of an extreme value distribution and a set of phenotype simulations. Given the familiar nature of the GAW19 data and the finite number of pedigree founders in the sample, the number of correlations between genotypes is greater than in a set of unrelated samples. Using our procedure, we estimate that the effective number represents only 15 % of the total number of independent tests performed. However, even using this corrected significance threshold, no genome-wide significant association could be detected for systolic and diastolic blood pressure traits. The second approach implements a biological relevance-driven hypothesis tested by exploiting prior computational predictions on the effect of nonsynonymous genetic variants detected in a whole genome sequencing association study. This guided testing approach was able to identify 2 promising single-nucleotide polymorphisms (SNPs), 1 for each trait, targeting biologically relevant genes that could help shed light on the genesis of the human hypertension. The first gene, PFH14, associated with systolic blood pressure, interacts directly with genes involved in calcium-channel formation and the second gene, MAP4, encodes a microtubule-associated protein and had already been

  20. Second order classical perturbation theory for atom surface scattering: Analysis of asymmetry in the angular distribution

    SciTech Connect

    Zhou, Yun Pollak, Eli; Miret-Artés, Salvador

    2014-01-14

    A second order classical perturbation theory is developed and applied to elastic atom corrugated surface scattering. The resulting theory accounts for experimentally observed asymmetry in the final angular distributions. These include qualitative features, such as reduction of the asymmetry in the intensity of the rainbow peaks with increased incidence energy as well as the asymmetry in the location of the rainbow peaks with respect to the specular scattering angle. The theory is especially applicable to “soft” corrugated potentials. Expressions for the angular distribution are derived for the exponential repulsive and Morse potential models. The theory is implemented numerically to a simplified model of the scattering of an Ar atom from a LiF(100) surface.

  1. The force distribution probability function for simple fluids by density functional theory.

    PubMed

    Rickayzen, G; Heyes, D M

    2013-02-28

    Classical density functional theory (DFT) is used to derive a formula for the probability density distribution function, P(F), and probability distribution function, W(F), for simple fluids, where F is the net force on a particle. The final formula for P(F) ∝ exp(-AF(2)), where A depends on the fluid density, the temperature, and the Fourier transform of the pair potential. The form of the DFT theory used is only applicable to bounded potential fluids. When combined with the hypernetted chain closure of the Ornstein-Zernike equation, the DFT theory for W(F) agrees with molecular dynamics computer simulations for the Gaussian and bounded soft sphere at high density. The Gaussian form for P(F) is still accurate at lower densities (but not too low density) for the two potentials, but with a smaller value for the constant, A, than that predicted by the DFT theory.

  2. Dense medium radiative transfer theory for two scattering layers with a Rayleigh distribution of particle sizes

    SciTech Connect

    West, R.; Tsang, Leung; Winebrenner, D.P. )

    1993-03-01

    Dense medium radiative transfer theory is applied to a three-layer model consisting of two scattering layers overlying a homogeneous half space with a size distribution of particles in each layer. A model with a distribution of sizes gives quite different results than those obtained from a model with a single size. The size distribution is especially important in the low frequency limit when scattering is strongly dependent on particle size. The size distribution and absorption characteristics also affect the extinction behavior as a function of fractional volume. Theoretical results are also compared with experimental data. The sizes, permittivities, and densities used in the numerical illustrations are typical values for snow.

  3. Time Evolving Fission Chain Theory and Fast Neutron and Gamma-Ray Counting Distributions

    SciTech Connect

    Kim, K. S.; Nakae, L. F.; Prasad, M. K.; Snyderman, N. J.; Verbeke, J. M.

    2015-11-01

    Here, we solve a simple theoretical model of time evolving fission chains due to Feynman that generalizes and asymptotically approaches the point model theory. The point model theory has been used to analyze thermal neutron counting data. This extension of the theory underlies fast counting data for both neutrons and gamma rays from metal systems. Fast neutron and gamma-ray counting is now possible using liquid scintillator arrays with nanosecond time resolution. For individual fission chains, the differential equations describing three correlated probability distributions are solved: the time-dependent internal neutron population, accumulation of fissions in time, and accumulation of leaked neutrons in time. Explicit analytic formulas are given for correlated moments of the time evolving chain populations. The equations for random time gate fast neutron and gamma-ray counting distributions, due to randomly initiated chains, are presented. Correlated moment equations are given for both random time gate and triggered time gate counting. There are explicit formulas for all correlated moments are given up to triple order, for all combinations of correlated fast neutrons and gamma rays. The nonlinear differential equations for probabilities for time dependent fission chain populations have a remarkably simple Monte Carlo realization. A Monte Carlo code was developed for this theory and is shown to statistically realize the solutions to the fission chain theory probability distributions. Combined with random initiation of chains and detection of external quanta, the Monte Carlo code generates time tagged data for neutron and gamma-ray counting and from these data the counting distributions.

  4. Electric Interfacial Layer of Modified Cellulose Nanocrystals in Aqueous Electrolyte Solution: Predictions by the Molecular Theory of Solvation.

    PubMed

    Lyubimova, Olga; Stoyanov, Stanislav R; Gusarov, Sergey; Kovalenko, Andriy

    2015-06-30

    The X-ray crystal structure-based models of Iα cellulose nanocrystals (CNC), both pristine and containing surface sulfate groups with negative charge 0-0.34 e/nm(2) produced by sulfuric acid hydrolysis of softwood pulp, feature a highly polarized "crystal-like" charge distribution. We perform sampling using molecular dynamics (MD) of the structural relaxation of neutral pristine and negatively charged sulfated CNC of various lengths in explicit water solvent and then employ the statistical mechanical 3D-RISM-KH molecular theory of solvation to evaluate the solvation structure and thermodynamics of the relaxed CNC in ambient aqueous NaCl solution at a concentration of 0.0-0.25 mol/kg. The MD sampling induces a right-hand twist in CNC and rearranges its initially ordered structure with a macrodipole of high-density charges at the opposite faces into small local spots of alternating charge at each face. This surface charge rearrangement observed for both neutral and charged CNC significantly affects the distribution of ions around CNC in aqueous electrolyte solution. The solvation free energy (SFE) of charged sulfated CNC has a minimum at a particular electrolyte concentration depending on the surface charge density, whereas the SFE of neutral CNC increases linearly with NaCl concentration. The SFE contribution from Na(+) counterions exhibits behavior similar to the NaCl concentration dependence of the whole SFE. An analysis of the 3D maps of Na(+) density distributions shows that these model CNC particles exhibit the behavior of charged nanocolloids in aqueous electrolyte solution: an increase in electrolyte concentration shrinks the electric interfacial layer and weakens the effective repulsion between charged CNC particles. The 3D-RISM-KH method readily treats solvent and electrolyte of a given nature and concentration to predict effective interactions between CNC particles in electrolyte solution. We provide CNC structural models and a modeling procedure for

  5. Collisional modification to the exospheric theory of solar wind halo electron pitch angle distributions

    SciTech Connect

    Lemons, D.S.; Feldman, W.C.

    1983-09-01

    A theoretical model of suprathermal halo or strahl solar wind electrons, including both binary collisions and conservative force fields, is proposed. From this model we derive the collisionally modified electron pitch angle distribution and compare it with relevant measurements made in the solar wind at 1 AU by using the Los Alamos IMP 8 plasma analyzer. Although the collisionally modified distribution is more isotropic than that predicted by simple exospheric theory, it is not isotropic enough to describe the measurements.

  6. The Distribution of the Product Explains Normal Theory Mediation Confidence Interval Estimation

    PubMed Central

    Kisbu-Sakarya, Yasemin; MacKinnon, David P.; Miočević, Milica

    2014-01-01

    The distribution of the product has several useful applications. One of these applications is its use to form confidence intervals for the indirect effect as the product of 2 regression coefficients. The purpose of this article is to investigate how the moments of the distribution of the product explain normal theory mediation confidence interval coverage and imbalance. Values of the critical ratio for each random variable are used to demonstrate how the moments of the distribution of the product change across values of the critical ratio observed in research studies. Results of the simulation study showed that as skewness in absolute value increases, coverage decreases. And as skewness in absolute value and kurtosis increases, imbalance increases. The difference between testing the significance of the indirect effect using the normal theory versus the asymmetric distribution of the product is further illustrated with a real data example. This article is the first study to show the direct link between the distribution of the product and indirect effect confidence intervals and clarifies the results of previous simulation studies by showing why normal theory confidence intervals for indirect effects are often less accurate than those obtained from the asymmetric distribution of the product or from resampling methods. PMID:25554711

  7. The Distribution of the Product Explains Normal Theory Mediation Confidence Interval Estimation.

    PubMed

    Kisbu-Sakarya, Yasemin; MacKinnon, David P; Miočević, Milica

    2014-05-01

    The distribution of the product has several useful applications. One of these applications is its use to form confidence intervals for the indirect effect as the product of 2 regression coefficients. The purpose of this article is to investigate how the moments of the distribution of the product explain normal theory mediation confidence interval coverage and imbalance. Values of the critical ratio for each random variable are used to demonstrate how the moments of the distribution of the product change across values of the critical ratio observed in research studies. Results of the simulation study showed that as skewness in absolute value increases, coverage decreases. And as skewness in absolute value and kurtosis increases, imbalance increases. The difference between testing the significance of the indirect effect using the normal theory versus the asymmetric distribution of the product is further illustrated with a real data example. This article is the first study to show the direct link between the distribution of the product and indirect effect confidence intervals and clarifies the results of previous simulation studies by showing why normal theory confidence intervals for indirect effects are often less accurate than those obtained from the asymmetric distribution of the product or from resampling methods.

  8. Do Hegemons Distribute Private Goods?: A Test of Power-Transition Theory

    ERIC Educational Resources Information Center

    Bussmann, Margit; Oneal, John R.

    2007-01-01

    According to power-transition theory, war is most likely when the leading state is challenged by a rapidly growing, dissatisfied rival. Challengers are said to be dissatisfied because the hegemon manages the status quo for its own benefit, rewarding its allies and penalizing rivals. We assess the leading state's ability to distribute the private…

  9. Systematic analysis of transverse momentum distribution and non-extensive thermodynamics theory

    SciTech Connect

    Sena, I.; Deppman, A.

    2013-03-25

    A systematic analysis of transverse momentum distribution of hadrons produced in ultrarelativistic p+p and A+A collisions is presented. We investigate the effective temperature and the entropic parameter from the non-extensive thermodynamic theory of strong interaction. We conclude that the existence of a limiting effective temperature and of a limiting entropic parameter is in accordance with experimental data.

  10. The Feynman integrand as a white noise distribution beyond perturbation theory

    SciTech Connect

    Grothaus, Martin; Vogel, Anna

    2008-06-18

    In this note the concepts of path integrals and techniques how to construct them are presented. Here we concentrate on a White Noise approach. Combining White Noise techniques with a generalized time-dependent Doss' formula Feynman integrands are constructed as white noise distributions beyond perturbation theory.

  11. Do Hegemons Distribute Private Goods?: A Test of Power-Transition Theory

    ERIC Educational Resources Information Center

    Bussmann, Margit; Oneal, John R.

    2007-01-01

    According to power-transition theory, war is most likely when the leading state is challenged by a rapidly growing, dissatisfied rival. Challengers are said to be dissatisfied because the hegemon manages the status quo for its own benefit, rewarding its allies and penalizing rivals. We assess the leading state's ability to distribute the private…

  12. Information theory lateral density distribution for Earth inferred from global gravity field

    NASA Technical Reports Server (NTRS)

    Rubincam, D. P.

    1981-01-01

    Information Theory Inference, better known as the Maximum Entropy Method, was used to infer the lateral density distribution inside the Earth. The approach assumed that the Earth consists of indistinguishable Maxwell-Boltzmann particles populating infinitesimal volume elements, and followed the standard methods of statistical mechanics (maximizing the entropy function). The GEM 10B spherical harmonic gravity field coefficients, complete to degree and order 36, were used as constraints on the lateral density distribution. The spherically symmetric part of the density distribution was assumed to be known. The lateral density variation was assumed to be small compared to the spherically symmetric part. The resulting information theory density distribution for the cases of no crust removed, 30 km of compensated crust removed, and 30 km of uncompensated crust removed all gave broad density anomalies extending deep into the mantle, but with the density contrasts being the greatest towards the surface (typically + or 0.004 g cm 3 in the first two cases and + or - 0.04 g cm 3 in the third). None of the density distributions resemble classical organized convection cells. The information theory approach may have use in choosing Standard Earth Models, but, the inclusion of seismic data into the approach appears difficult.

  13. An approximation theory for the identification of nonlinear distributed parameter systems

    NASA Technical Reports Server (NTRS)

    Banks, H. T.; Reich, Simeon; Rosen, I. G.

    1988-01-01

    An abstract approximation framework for the identification of nonlinear distributed parameter systems is developed. Inverse problems for nonlinear systems governed by strongly maximal monotone operators (satisfying a mild continuous dependence condition with respect to the unknown parameters to be identified) are treated. Convergence of Galerkin approximations and the corresponding solutions of finite dimensional approximating identification problems to a solution of the original finite dimensional identification problem is demonstrated using the theory of nonlinear evolution systems and a nonlinear analog of the Trotter-Kato approximation result for semigroups of bounded linear operators. The nonlinear theory developed here is shown to subsume an existing linear theory as a special case. It is also shown to be applicable to a broad class of nonlinear elliptic operators and the corresponding nonlinear parabolic partial differential equations to which they lead. An application of the theory to a quasilinear model for heat conduction or mass transfer is discussed.

  14. An approximation theory for the identification of nonlinear distributed parameter systems

    NASA Technical Reports Server (NTRS)

    Banks, H. T.; Reich, Simeon; Rosen, I. G.

    1990-01-01

    An abstract approximation framework for the identification of nonlinear distributed parameter systems is developed. Inverse problems for nonlinear systems governed by strongly maximal monotone operators (satisfying a mild continuous dependence condition with respect to the unknown parameters to be identified) are treated. Convergence of Galerkin approximations and the corresponding solutions of finite dimensional approximating identification problems to a solution of the original finite dimensional identification problem is demonstrated using the theory of nonlinear evolution systems and a nonlinear analog of the Trotter-Kato appproximation result for semigroups of bounded linear operators. The nonlinear theory developed here is shown to subsume an existing linear theory as a special case. It is also shown to be applicable to a broad class of nonlinear elliptic operators and the corresponding nonlinear parabolic partial differential equations to which they lead. An application of the theory to a quasilinear model for heat conduction or mass transfer is discussed.

  15. Operator counting and eigenvalue distributions for 3D supersymmetric gauge theories

    NASA Astrophysics Data System (ADS)

    Gulotta, Daniel R.; Herzog, Christopher P.; Pufu, Silviu S.

    2011-11-01

    We give further support for our conjecture relating eigenvalue distributions of the Kapustin-Willett-Yaakov matrix model in the large N limit to numbers of operators in the chiral ring of the corresponding supersymmetric three-dimensional gauge theory. We show that the relation holds for non-critical R-charges and for examples with mathcal{N} = {2} instead of mathcal{N} = {3} supersymmetry where the bifundamental matter fields are nonchiral. We prove that, for non-critical R-charges, the conjecture is equivalent to a relation between the free energy of the gauge theory on a three sphere and the volume of a Sasaki manifold that is part of the moduli space of the gauge theory. We also investigate the consequences of our conjecture for chiral theories where the matrix model is not well understood.

  16. Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: Accelerating with advanced extrapolation of effective solvation forces

    NASA Astrophysics Data System (ADS)

    Omelyan, Igor; Kovalenko, Andriy

    2013-12-01

    We develop efficient handling of solvation forces in the multiscale method of multiple time step molecular dynamics (MTS-MD) of a biomolecule steered by the solvation free energy (effective solvation forces) obtained from the 3D-RISM-KH molecular theory of solvation (three-dimensional reference interaction site model complemented with the Kovalenko-Hirata closure approximation). To reduce the computational expenses, we calculate the effective solvation forces acting on the biomolecule by using advanced solvation force extrapolation (ASFE) at inner time steps while converging the 3D-RISM-KH integral equations only at large outer time steps. The idea of ASFE consists in developing a discrete non-Eckart rotational transformation of atomic coordinates that minimizes the distances between the atomic positions of the biomolecule at different time moments. The effective solvation forces for the biomolecule in a current conformation at an inner time step are then extrapolated in the transformed subspace of those at outer time steps by using a modified least square fit approach applied to a relatively small number of the best force-coordinate pairs. The latter are selected from an extended set collecting the effective solvation forces obtained from 3D-RISM-KH at outer time steps over a broad time interval. The MTS-MD integration with effective solvation forces obtained by converging 3D-RISM-KH at outer time steps and applying ASFE at inner time steps is stabilized by employing the optimized isokinetic Nosé-Hoover chain (OIN) ensemble. Compared to the previous extrapolation schemes used in combination with the Langevin thermostat, the ASFE approach substantially improves the accuracy of evaluation of effective solvation forces and in combination with the OIN thermostat enables a dramatic increase of outer time steps. We demonstrate on a fully flexible model of alanine dipeptide in aqueous solution that the MTS-MD/OIN/ASFE/3D-RISM-KH multiscale method of molecular dynamics

  17. Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: Accelerating with advanced extrapolation of effective solvation forces

    SciTech Connect

    Omelyan, Igor E-mail: omelyan@icmp.lviv.ua; Kovalenko, Andriy

    2013-12-28

    We develop efficient handling of solvation forces in the multiscale method of multiple time step molecular dynamics (MTS-MD) of a biomolecule steered by the solvation free energy (effective solvation forces) obtained from the 3D-RISM-KH molecular theory of solvation (three-dimensional reference interaction site model complemented with the Kovalenko-Hirata closure approximation). To reduce the computational expenses, we calculate the effective solvation forces acting on the biomolecule by using advanced solvation force extrapolation (ASFE) at inner time steps while converging the 3D-RISM-KH integral equations only at large outer time steps. The idea of ASFE consists in developing a discrete non-Eckart rotational transformation of atomic coordinates that minimizes the distances between the atomic positions of the biomolecule at different time moments. The effective solvation forces for the biomolecule in a current conformation at an inner time step are then extrapolated in the transformed subspace of those at outer time steps by using a modified least square fit approach applied to a relatively small number of the best force-coordinate pairs. The latter are selected from an extended set collecting the effective solvation forces obtained from 3D-RISM-KH at outer time steps over a broad time interval. The MTS-MD integration with effective solvation forces obtained by converging 3D-RISM-KH at outer time steps and applying ASFE at inner time steps is stabilized by employing the optimized isokinetic Nosé-Hoover chain (OIN) ensemble. Compared to the previous extrapolation schemes used in combination with the Langevin thermostat, the ASFE approach substantially improves the accuracy of evaluation of effective solvation forces and in combination with the OIN thermostat enables a dramatic increase of outer time steps. We demonstrate on a fully flexible model of alanine dipeptide in aqueous solution that the MTS-MD/OIN/ASFE/3D-RISM-KH multiscale method of molecular dynamics

  18. Time Evolving Fission Chain Theory and Fast Neutron and Gamma-Ray Counting Distributions

    DOE PAGES

    Kim, K. S.; Nakae, L. F.; Prasad, M. K.; ...

    2015-11-01

    Here, we solve a simple theoretical model of time evolving fission chains due to Feynman that generalizes and asymptotically approaches the point model theory. The point model theory has been used to analyze thermal neutron counting data. This extension of the theory underlies fast counting data for both neutrons and gamma rays from metal systems. Fast neutron and gamma-ray counting is now possible using liquid scintillator arrays with nanosecond time resolution. For individual fission chains, the differential equations describing three correlated probability distributions are solved: the time-dependent internal neutron population, accumulation of fissions in time, and accumulation of leaked neutronsmore » in time. Explicit analytic formulas are given for correlated moments of the time evolving chain populations. The equations for random time gate fast neutron and gamma-ray counting distributions, due to randomly initiated chains, are presented. Correlated moment equations are given for both random time gate and triggered time gate counting. There are explicit formulas for all correlated moments are given up to triple order, for all combinations of correlated fast neutrons and gamma rays. The nonlinear differential equations for probabilities for time dependent fission chain populations have a remarkably simple Monte Carlo realization. A Monte Carlo code was developed for this theory and is shown to statistically realize the solutions to the fission chain theory probability distributions. Combined with random initiation of chains and detection of external quanta, the Monte Carlo code generates time tagged data for neutron and gamma-ray counting and from these data the counting distributions.« less

  19. Relationship between tissue distributions of modified Wuzi Yanzong prescription () in rats and meridian tropism theory.

    PubMed

    Wang, Lin-Lin; Li, Wei-Wei; Wu, Cai-Sheng; Zhang, Jin-Lan; Song, Yi-Xiang; Song, Fang-Jiao; Fu, Hong; Liu, Geng-Xin; Wang, Xue-Mei

    2016-12-20

    To investigate the relationship between tissue distributions of modified Wuzi Yanzong prescription (, MWP) in rats and meridian tropism theory. A high-performance liquid chromatography with Fourier transform-mass spectrometry (HPLC-FT) method was used to identify the metabolites of MWP in different tissues of rats after continued oral administration of MWP for 7 days. The relationship between MWP and meridian tropism theory was studied according to the tissue distributions of the metabolites of MWP in rats and the relevant literature. Nineteen metabolites, mainly flavanoid compounds, were detected in the different rat tissues and classified to each herb in MWP. Further, it was able to establish that the tissue distributions of the metabolites of MWP were consistent with the descriptions of meridian tropism of MWP available in literature, this result might be useful in clarifying the mechanism of MWP on meridian tropism. In the long run, these data might provide scientific evidence of the meridian tropism theory to further promote the reasonable, effective utilization, and modernization of Chinese medicine. The tissue distributions of MWP in vivo were consistent with the descriptions of meridian tropism of MWP.

  20. Molecular theory of size exclusion chromatography for wide pore size distributions.

    PubMed

    Sepsey, Annamária; Bacskay, Ivett; Felinger, Attila

    2014-02-28

    Chromatographic processes can conveniently be modeled at a microscopic level using the molecular theory of chromatography. This molecular or microscopic theory is completely general; therefore it can be used for any chromatographic process such as adsorption, partition, ion-exchange or size exclusion chromatography. The molecular theory of chromatography allows taking into account the kinetics of the pore ingress and egress processes, the heterogeneity of the pore sizes and polymer polydispersion. In this work, we assume that the pore size in the stationary phase of chromatographic columns is governed by a wide lognormal distribution. This property is integrated into the molecular model of size exclusion chromatography and the moments of the elution profiles were calculated for several kinds of pore structure. Our results demonstrate that wide pore size distributions have strong influence on the retention properties (retention time, peak width, and peak shape) of macromolecules. The novel model allows us to estimate the real pore size distribution of commonly used HPLC stationary phases, and the effect of this distribution on the size exclusion process. Copyright © 2014 Elsevier B.V. All rights reserved.

  1. Axisymmetric Distributions of Thick Circular Plate in a Modified Couple Stress Theory

    NASA Astrophysics Data System (ADS)

    Kumar, Rajneesh; Marin, Marin; Abbas, Ibrahim A.

    2015-07-01

    In this paper, the two-dimensional axisymmetric distributions of thick circular plate in modified couple stress theory with heat and mass diffusive sources is investigated. The problem is considered in the context of the theories of thermodiffusion elastic solid with one and two relaxation time developed by Sherief et al. [Int. J. Eng. Sci. 42, 591 (2004)] and Kumar and Kansal [Int. J. Solid Struct. 45, 5890 (2008)] by using Laplace and Hankel transforms technique. The displacements, stress components, temperature change and chemical potential are obtained in transformed domain. Particular cases of interest are also deduced.

  2. On the theory of Ostwald ripening: formation of the universal distribution

    NASA Astrophysics Data System (ADS)

    Alexandrov, D. V.

    2015-01-01

    A theoretical description of the final stage of Ostwald ripening given by Lifshitz and Slyozov (LS) predicts that after long times the distribution of particles over sizes tends to a universal form. A qualitative behavior of their theory has been confirmed, but experimental particle size distributions are more broad and squat than the LS asymptotic solution. The origin of discrepancies between the theory and experimental data is caused by the relaxation of solutions from the early to late stages of Ostwald ripening. In other words, the initial conditions at the ripening stage lead to the formation of a transition region near the blocking point of the LS theory and completely determine the distribution function. A new theoretical approach of the present analysis based on the Slezov theory (Slezov 1978 Formation of the universal distribution function in the dimension space for new-phase particles in the diffusive decomposition of the supersaturated solid solution J. Phys. Chem. Solids 39 367-74 Slezov 2009 Kinetics of First-Order Phase Transitions (Weinheim: Wiley, VCH)) focuses on a relaxation dynamics of analytical solutions from the early stage of Ostwald ripening to its concluding state, which is described by the LS asymptotic regime. An algebraic equation for the boundaries of a transition layer independent of all material parameters is derived. A time-dependent function \\varepsilon (τ ) responsible for the evolution of solutions at the ripening stage is found. The distribution function obtained is more broad and flat than the LS asymptotic solution. The particle radius, supersaturation and number density as functions of time are determined. The analytical solutions obtained are in good agreement with experimental data.

  3. Numerical Detector Theory for the Longitudinal Momentum Distribution of the Electron in Strong Field Ionization.

    PubMed

    Tian, Justin; Wang, Xu; Eberly, J H

    2017-05-26

    The lack of analytical solutions for the exit momentum in the laser-driven tunneling theory is a well-recognized problem in strong field physics. Theoretical studies of electron momentum distributions in the neighborhood of the tunneling exit depend heavily on ad hoc assumptions. In this Letter, we apply a new numerical method to study the exiting electron's longitudinal momentum distribution under intense short-pulse laser excitation. We present the first realizations of the dynamic behavior of an electron near the so-called tunneling exit region without adopting a tunneling approximation.

  4. Parameter estimation in nonlinear distributed systems - Approximation theory and convergence results

    NASA Technical Reports Server (NTRS)

    Banks, H. T.; Reich, Simeon; Rosen, I. G.

    1988-01-01

    An abstract approximation framework and convergence theory is described for Galerkin approximations applied to inverse problems involving nonlinear distributed parameter systems. Parameter estimation problems are considered and formulated as the minimization of a least-squares-like performance index over a compact admissible parameter set subject to state constraints given by an inhomogeneous nonlinear distributed system. The theory applies to systems whose dynamics can be described by either time-independent or nonstationary strongly maximal monotonic operators defined on a reflexive Banach space which is densely and continuously embedded in a Hilbert space. It is demonstrated that if readily verifiable conditions on the system's dependence on the unknown parameters are satisfied, and the usual Galerkin approximation assumption holds, then solutions to the approximating problems exist and approximate a solution to the original infinite-dimensional identification problem.

  5. Predicting photoemission intensities and angular distributions with real-time density-functional theory

    NASA Astrophysics Data System (ADS)

    Dauth, M.; Kümmel, S.

    2016-02-01

    Photoemission spectroscopy is one of the most frequently used tools for characterizing the electronic structure of condensed matter systems. We discuss a scheme for simulating photoemission from finite systems based on time-dependent density-functional theory. It allows for the first-principles calculation of relative electron binding energies, ionization cross sections, and anisotropy parameters. We extract these photoemission spectroscopy observables from Kohn-Sham orbitals propagated in real time. We demonstrate that the approach is capable of estimating photoemission intensities, i.e., peak heights. It can also reliably predict the angular distribution of photoelectrons. For the example of benzene we contrast calculated angular distribution anisotropy parameters to experimental reference data. Self-interaction free Kohn-Sham theory yields meaningful outer valence single-particle states in the right energetic order. We discuss how to properly choose the complex absorbing potential that is used in the simulations.

  6. Motivating online learners using attention, relevance, confidence, satisfaction Motivational Theory and distributed scaffolding.

    PubMed

    Gormley, Denise K; Colella, Christine; Shell, Dustin L

    2012-01-01

    Learning online requires self-regulation, intrinsic motivation, and independence. Building an online classroom environment that fosters the development of these behaviors for students is key to their success. Use of ARCS (attention, relevance, confidence, satisfaction) Motivational Theory and distributed scaffolding can assist faculty in developing intentional support to help the online student achieve learning outcomes. The authors discuss development of teaching strategies in online, distance learning courses that will enhance student motivation and learning outcomes.

  7. Normal loads program for aerodynamic lifting surface theory. [evaluation of spanwise and chordwise loading distributions

    NASA Technical Reports Server (NTRS)

    Medan, R. T.; Ray, K. S.

    1974-01-01

    A description of and users manual are presented for a U.S.A. FORTRAN 4 computer program which evaluates spanwise and chordwise loading distributions, lift coefficient, pitching moment coefficient, and other stability derivatives for thin wings in linearized, steady, subsonic flow. The program is based on a kernel function method lifting surface theory and is applicable to a large class of planforms including asymmetrical ones and ones with mixed straight and curved edges.

  8. A new probability distribution model of turbulent irradiance based on Born perturbation theory

    NASA Astrophysics Data System (ADS)

    Wang, Hongxing; Liu, Min; Hu, Hao; Wang, Qian; Liu, Xiguo

    2010-10-01

    The subject of the PDF (Probability Density Function) of the irradiance fluctuations in a turbulent atmosphere is still unsettled. Theory reliably describes the behavior in the weak turbulence regime, but theoretical description in the strong and whole turbulence regimes are still controversial. Based on Born perturbation theory, the physical manifestations and correlations of three typical PDF models (Rice-Nakagami, exponential-Bessel and negative-exponential distribution) were theoretically analyzed. It is shown that these models can be derived by separately making circular-Gaussian, strong-turbulence and strong-turbulence-circular-Gaussian approximations in Born perturbation theory, which denies the viewpoint that the Rice-Nakagami model is only applicable in the extremely weak turbulence regime and provides theoretical arguments for choosing rational models in practical applications. In addition, a common shortcoming of the three models is that they are all approximations. A new model, called the Maclaurin-spread distribution, is proposed without any approximation except for assuming the correlation coefficient to be zero. So, it is considered that the new model can exactly reflect the Born perturbation theory. Simulated results prove the accuracy of this new model.

  9. Number density distribution of solvent molecules on a substrate: a transform theory for atomic force microscopy.

    PubMed

    Amano, Ken-Ichi; Liang, Yunfeng; Miyazawa, Keisuke; Kobayashi, Kazuya; Hashimoto, Kota; Fukami, Kazuhiro; Nishi, Naoya; Sakka, Tetsuo; Onishi, Hiroshi; Fukuma, Takeshi

    2016-06-21

    Atomic force microscopy (AFM) in liquids can measure a force curve between a probe and a buried substrate. The shape of the measured force curve is related to hydration structure on the substrate. However, until now, there has been no practical theory that can transform the force curve into the hydration structure, because treatment of the liquid confined between the probe and the substrate is a difficult problem. Here, we propose a robust and practical transform theory, which can generate the number density distribution of solvent molecules on a substrate from the force curve. As an example, we analyzed a force curve measured by using our high-resolution AFM with a newly fabricated ultrashort cantilever. It is demonstrated that the hydration structure on muscovite mica (001) surface can be reproduced from the force curve by using the transform theory. The transform theory will enhance AFM's ability and support structural analyses of solid/liquid interfaces. By using the transform theory, the effective diameter of a real probe apex is also obtained. This result will be important for designing a model probe of molecular scale simulations.

  10. Health as normal function: a weak link in Daniels's theory of just health distribution.

    PubMed

    Krag, Erik

    2014-10-01

    Drawing on Christopher Boorse's Biostatistical Theory (BST), Norman Daniels contends that a genuine health need is one which is necessary to restore normal functioning - a supposedly objective notion which he believes can be read from the natural world without reference to potentially controversial normative categories. But despite his claims to the contrary, this conception of health harbors arbitrary evaluative judgments which make room for intractable disagreement as to which conditions should count as genuine health needs and therefore which needs should be met. I begin by offering a brief summary of Boorse's BST, the theory to which Daniels appeals for providing the conception of health as normal functioning upon which his overall distributive scheme rests. Next, I consider what I call practical objections to Daniels's use of Boorse's theory. Finally I recount Elseljin Kingma's theoretical objection to Boorse's BST and discuss its impact on Daniels's overall theory. Though I conclude that Boorse's view, so weakened, will no longer be able to sustain the judgments which Daniels's theory uses it to reach, in the end, I offer Daniels an olive branch by briefly sketching an alternative strategy for reaching suitably objective conclusions regarding the health and/or disease status of various conditions.

  11. Optimization of pressure gauge locations for water distribution systems using entropy theory.

    PubMed

    Yoo, Do Guen; Chang, Dong Eil; Jun, Hwandon; Kim, Joong Hoon

    2012-12-01

    It is essential to select the optimal pressure gauge location for effective management and maintenance of water distribution systems. This study proposes an objective and quantified standard for selecting the optimal pressure gauge location by defining the pressure change at other nodes as a result of demand change at a specific node using entropy theory. Two cases are considered in terms of demand change: that in which demand at all nodes shows peak load by using a peak factor and that comprising the demand change of the normal distribution whose average is the base demand. The actual pressure change pattern is determined by using the emitter function of EPANET to reflect the pressure that changes practically at each node. The optimal pressure gauge location is determined by prioritizing the node that processes the largest amount of information it gives to (giving entropy) and receives from (receiving entropy) the whole system according to the entropy standard. The suggested model is applied to one virtual and one real pipe network, and the optimal pressure gauge location combination is calculated by implementing the sensitivity analysis based on the study results. These analysis results support the following two conclusions. Firstly, the installation priority of the pressure gauge in water distribution networks can be determined with a more objective standard through the entropy theory. Secondly, the model can be used as an efficient decision-making guide for gauge installation in water distribution systems.

  12. Investigating the Impact of Item Parameter Drift for Item Response Theory Models with Mixture Distributions

    PubMed Central

    Park, Yoon Soo; Lee, Young-Sun; Xing, Kuan

    2016-01-01

    This study investigates the impact of item parameter drift (IPD) on parameter and ability estimation when the underlying measurement model fits a mixture distribution, thereby violating the item invariance property of unidimensional item response theory (IRT) models. An empirical study was conducted to demonstrate the occurrence of both IPD and an underlying mixture distribution using real-world data. Twenty-one trended anchor items from the 1999, 2003, and 2007 administrations of Trends in International Mathematics and Science Study (TIMSS) were analyzed using unidimensional and mixture IRT models. TIMSS treats trended anchor items as invariant over testing administrations and uses pre-calibrated item parameters based on unidimensional IRT. However, empirical results showed evidence of two latent subgroups with IPD. Results also showed changes in the distribution of examinee ability between latent classes over the three administrations. A simulation study was conducted to examine the impact of IPD on the estimation of ability and item parameters, when data have underlying mixture distributions. Simulations used data generated from a mixture IRT model and estimated using unidimensional IRT. Results showed that data reflecting IPD using mixture IRT model led to IPD in the unidimensional IRT model. Changes in the distribution of examinee ability also affected item parameters. Moreover, drift with respect to item discrimination and distribution of examinee ability affected estimates of examinee ability. These findings demonstrate the need to caution and evaluate IPD using a mixture IRT framework to understand its effects on item parameters and examinee ability. PMID:26941699

  13. Proceedings of the Workshop on Applications of Distributed System Theory to the Control of Large Space Structures

    NASA Technical Reports Server (NTRS)

    Rodriguez, G. (Editor)

    1983-01-01

    Two general themes in the control of large space structures are addressed: control theory for distributed parameter systems and distributed control for systems requiring spatially-distributed multipoint sensing and actuation. Topics include modeling and control, stabilization, and estimation and identification.

  14. Interpreting drinking water quality in the distribution system using Dempster-Shafer theory of evidence.

    PubMed

    Sadiq, Rehan; Rodriguez, Manuel J

    2005-04-01

    Interpreting water quality data routinely generated for control and monitoring purposes in water distribution systems is a complicated task for utility managers. In fact, data for diverse water quality indicators (physico-chemical and microbiological) are generated at different times and at different locations in the distribution system. To simplify and improve the understanding and the interpretation of water quality, methodologies for aggregation and fusion of data must be developed. In this paper, the Dempster-Shafer theory also called theory of evidence is introduced as a potential methodology for interpreting water quality data. The conceptual basis of this methodology and the process for its implementation are presented by two applications. The first application deals with the interpretation of spatial water quality data fusion, while the second application deals with the development of water quality index based on key monitored indicators. Based on the obtained results, the authors discuss the potential contribution of theory of evidence as a decision-making tool for water quality management.

  15. 3D-RISM-MP2 Approach to Hydration Structure of Pt(II) and Pd(II) Complexes: Unusual H-Ahead Mode vs Usual O-Ahead One.

    PubMed

    Aono, Shinji; Mori, Toshifumi; Sakaki, Shigeyoshi

    2016-03-08

    Solvation of transition metal complexes with water has been one of the fundamental topics in physical and coordination chemistry. In particular, Pt(II) complexes have recently attracted considerable interest for their relation to anticancer activity in cisplatin and its analogues, yet the interaction of the water molecule and the metal center has been obscured. The challenge from a theoretical perspective remains that both the microscopic solvation effect and the dynamical electron correlation (DEC) effect have to be treated simultaneously in a reasonable manner. In this work we derive the analytical gradient for the three-dimensional reference interaction site model Møller-Plesset second order (3D-RISM-MP2) free energy. On the basis of the three-regions 3D-RISM self-consistent field (SCF) method recently proposed by us, we apply a new layer of the Z-vector method to the CP-RISM equation as well as point-charge approximation to the derivatives with respect to the density matrix elements in the RISM-CPHF equation to remarkably reduce the computational cost. This method is applied to study the interaction of H2O with the d(8) square planar transition metal complexes in aqueous solution, trans-[Pt(II)Cl2(NH3)(glycine)] (1a), [Pt(II)(NH3)4](2+) (1b), [Pt(II)(CN)4](2-) (1c), and their Pd(II) analogues 2a, 2b, and 2c, respectively, to elucidate whether the usual H2O interaction through O atom (O-ahead mode) or unusual one through H atom (H-ahead mode) is stable in these complexes. We find that the interaction energy of the coordinating water and the transition metal complex changes little when switching from gas to aqueous phase, but the solvation free energy differs remarkably between the two interaction modes, thereby affecting the relative stability of the H-ahead and O-ahead modes. Particularly, in contrast to the expectation that the O-ahead mode is preferred due to the presence of positive charges in 1b, the H-ahead mode is also found to be more stable. The O

  16. Adiabatic theory for the population distribution in the evolutionary minority game

    NASA Astrophysics Data System (ADS)

    Chen, Kan; Wang, Bing-Hong; Yuan, Baosheng

    2004-02-01

    We study the evolutionary minority game (EMG) using a statistical mechanics approach. We derive a theory for the steady-state population distribution of the agents. The theory is based on an “adiabatic approximation” in which short time fluctuations in the population distribution are integrated out to obtain an effective equation governing the steady-state distribution. We discover the mechanism for the transition from segregation (into opposing groups) to clustering (towards cautious behaviors). The transition is determined by two generic factors: the market impact (of the agents’ own actions) and the short time market inefficiency (arbitrage opportunities) due to fluctuations in the numbers of agents using opposite strategies. A large market impact favors “extreme” players who choose fixed opposite strategies, while large market inefficiency favors cautious players. The transition depends on the number of agents (N) and the effective rate of strategy switching. When N is small, the market impact is relatively large; this favors the extreme behaviors. Frequent strategy switching, on the other hand, leads to a clustering of the cautious agents.

  17. Theory and calculation of water distribution in bentonite in a thermal field

    SciTech Connect

    Carnahan, C.L.

    1988-09-01

    Highly compacted bentonite is under consideration for use as a buffer material in geological repositories for high-level radioactive wastes. To assess the suitability of bentonite for this use, it is necessary to be able to predict the rate and spatial extent of water uptake and water distribution in highly compacted bentonite in the presence of thermal gradients. The ''Buffer Mass Test'' (BMT) was conducted by workers in Sweden as part of the Stripa Project. The BMT measured uptake and spatial distributions of water infiltrating annuli of compacted MX-80 sodium bentonite heated from within and surrounded by granite rock; the measurements provided a body of data very valuable for comparison to results of theoretical calculations. Results of experiments on adsorption of water by highly compacted MX-80 bentonite have been reported by workers in Switzerland. The experiments included measurements of heats of immersion and adsorption-desorption isotherms. These measurements provide the basis for prediction of water vapor pressures in equilibrium with bentonite having specified adsorbed water contents at various temperatures. The present work offers a phenomenological description of the processes influencing movement of water in compacted bentonite in the presence of a variable thermal field. The theory is applied to the bentonite buffer-water system in an assumed steady state of heat and mass transport, using critical data derived from the experimental work done in Switzerland. Results of the theory are compared to distributions of absorbed water in buffers observed in the Swedish BMT experiments. 9 refs., 2 figs.

  18. Finite de Finetti theorem for conditional probability distributions describing physical theories

    NASA Astrophysics Data System (ADS)

    Christandl, Matthias; Toner, Ben

    2009-04-01

    We work in a general framework where the state of a physical system is defined by its behavior under measurement and the global state is constrained by no-signaling conditions. We show that the marginals of symmetric states in such theories can be approximated by convex combinations of independent and identical conditional probability distributions, generalizing the classical finite de Finetti theorem of Diaconis and Freedman. Our results apply to correlations obtained from quantum states even when there is no bound on the local dimension, so that known quantum de Finetti theorems cannot be used.

  19. Study of isospin nonconservation in the framework of spectral distribution theory

    NASA Astrophysics Data System (ADS)

    Kar, Kamales; Sarkar, Sukhendusekhar

    2015-05-01

    The observed isospin-symmetry breaking in light nuclei are caused not only by the Coulomb interaction but also by the isovector one- and two-body plus isotensor two- body nuclear interactions. Spectral distribution theory, which treats nuclear spectroscopy and other structural properties in a statistical framework, has been applied mostly to isospin conserving Hamiltonians. In this paper we extend that to include the nuclear interactions non-scalar in isospin and work out examples in the sd shell to calculate the linear term in the isobaric mass-multiplet equation originating from these non-isoscalar parts.

  20. Stochastic Growth Theory of Spatially-Averaged Distributions of Langmuir Fields in Earth's Foreshock

    NASA Technical Reports Server (NTRS)

    Boshuizen, Christopher R.; Cairns, Iver H.; Robinson, P. A.

    2001-01-01

    Langmuir-like waves in the foreshock of Earth are characteristically bursty and irregular, and are the subject of a number of recent studies. Averaged over the foreshock, it is observed that the probability distribution is power-law P(bar)(log E) in the wave field E with the bar denoting this averaging over position, In this paper it is shown that stochastic growth theory (SGT) can explain a power-law spatially-averaged distributions P(bar)(log E), when the observed power-law variations of the mean and standard deviation of log E with position are combined with the log normal statistics predicted by SGT at each location.

  1. Analysis of fission-fragment mass distribution within the quantum-mechanical fragmentation theory

    NASA Astrophysics Data System (ADS)

    Singh, Pardeep; Kaur, Harjeet

    2016-11-01

    The fission-fragment mass distribution is analysed for the 208Pb(18O, f) reaction within the quantum-mechanical fragmentation theory (QMFT). The reaction potential has been calculated by taking the binding energies, Coulomb potential and proximity potential of all possible decay channels and a stationary Schrödinger equation has been solved numerically to calculate the fission-fragment yield. The overall results for mass distribution are compared with those obtained in experiment. Fine structure dips in yield, corresponding to fragment shell closures at Z = 50 and N=82, which are observed by Bogachev et al., are reproduced successfully in the present calculations. These calculations will help to estimate the formation probabilities of fission fragments and to understand many related phenomena occurring in the fission process.

  2. Kinetic theory of the filamentation instability in a collisional current-driven plasma with nonextensive distribution

    SciTech Connect

    Khorashadizadeh, S. M. Rastbood, E.; Niknam, A. R.

    2015-07-15

    The evolution of filamentation instability in a weakly ionized current-carrying plasma with nonextensive distribution was studied in the diffusion frequency region, taking into account the effects of electron-neutral collisions. Using the kinetic theory, Lorentz transformation formulas, and Bhatnagar-Gross-Krook collision model, the generalized dielectric permittivity functions of this plasma system were achieved. By obtaining the dispersion relation of low-frequency waves, the possibility of filamentation instability and its growth rate were investigated. It was shown that collisions can increase the maximum growth rate of instability. The analysis of temporal evolution of filamentation instability revealed that the growth rate of instability increased by increasing the q-parameter and electron drift velocity. Finally, the results of Maxwellian and q-nonextensive velocity distributions were compared and discussed.

  3. Momentum distributions and spectroscopic factors of doubly closed shell nuclei in correlated basis function theory

    NASA Astrophysics Data System (ADS)

    Bisconti, C.; Saavedra, F. Arias De; Co', G.

    2007-05-01

    The momentum distributions, natural orbits, spectroscopic factors, and quasihole wave functions of the C12, O16, Ca40, Ca48, and Pb208 doubly closed shell nuclei have been calculated in the framework of the correlated basis function theory, by using the Fermi hypernetted chain resummation techniques. The calculations have been done by using the realistic Argonne v8' nucleon-nucleon potential, together with the Urbana IX three-body interaction. Operator dependent correlations, which consider channels up to the tensor ones, have been used. We found noticeable effects produced by the correlations. For high momentum values, the momentum distributions show large enhancements with respect to the independent particle model results. Natural orbit occupation numbers are depleted by about 10% with respect to the independent particle model values. The effects of the correlations on the spectroscopic factors are larger on the most deeply bound states.

  4. Stochastic Growth Theory of Spatially-Averaged Distributions of Langmuir Fields in Earth's Foreshock

    NASA Technical Reports Server (NTRS)

    Boshuizen, Christopher R.; Cairns, Iver H.; Robinson, P. A.

    2001-01-01

    Langmuir-like waves in the foreshock of Earth are characteristically bursty and irregular, and are the subject of a number of recent studies. Averaged over the foreshock, it is observed that the probability distribution is power-law P(bar)(log E) in the wave field E with the bar denoting this averaging over position, In this paper it is shown that stochastic growth theory (SGT) can explain a power-law spatially-averaged distributions P(bar)(log E), when the observed power-law variations of the mean and standard deviation of log E with position are combined with the log normal statistics predicted by SGT at each location.

  5. Applications of percolation theory to porous media with distributed local conductances

    NASA Astrophysics Data System (ADS)

    Hunt, A. G.

    Critical path analysis and percolation theory are known to predict accurately dc and low frequency ac electrical conductivity in strongly heterogeneous solids, and have some applications in statistics. Much of this work is dedicated to review the current state of these theories. Application to heterogeneous porous media has been slower, though the concept of percolation was invented in that context. The definition of the critical path is that path which traverses an infinitely large system, with no breaks, which has the lowest possible value of the largest resistance on the path. This resistance is called the rate-limiting, or critical, element, Rc. Mathematical schemes are known for calculating Rc in many cases, but this application is not the focus here. The condition under which critical path analysis and percolation theory are superior to other theories is when heterogeneities are so strong, that transport is largely controlled by a few rate-limiting transitions, and the entire potential field governing the transport is influenced by these individual processes. This is the limit of heterogeneous, deterministic transport, characterized by reproducibility (repeatability). This work goes on to show the issues in which progress with this theoretical approach has been slow (in particular, the relationship between a critical rate, or conductance, and the characteristic conductivity), and what progress is being made towards solving them. It describes applications to saturated and unsaturated flows, some of which are new. The state of knowledge regarding application of cluster statistics of percolation theory to find spatial variability and correlations in the hydraulic conductivity is summarized. Relationships between electrical and hydraulic conductivities are explored. Here, as for the relationship between saturated and unsaturated flows, the approach described includes new applications of existing concepts. The specific case of power-law distributions of pore sizes

  6. Correction: Number density distribution of solvent molecules on a substrate: a transform theory for atomic force microscopy.

    PubMed

    Amano, Ken-Ichi; Liang, Yunfeng; Miyazawa, Keisuke; Kobayashi, Kazuya; Hashimoto, Kota; Fukami, Kazuhiro; Nishi, Naoya; Sakka, Tetsuo; Onishi, Hiroshi; Fukuma, Takeshi

    2016-08-07

    Correction for 'Number density distribution of solvent molecules on a substrate: a transform theory for atomic force microscopy' by Ken-ichi Amano et al., Phys. Chem. Chem. Phys., 2016, 18, 15534-15544.

  7. The Evolution of Grain Size Distribution in Explosive Rock Fragmentation - Sequential Fragmentation Theory Revisited

    NASA Astrophysics Data System (ADS)

    Scheu, B.; Fowler, A. C.

    2015-12-01

    Fragmentation is a ubiquitous phenomenon in many natural and engineering systems. It is the process by which an initially competent medium, solid or liquid, is broken up into a population of constituents. Examples occur in collisions and impacts of asteroids/meteorites, explosion driven fragmentation of munitions on a battlefield, as well as of magma in a volcanic conduit causing explosive volcanic eruptions and break-up of liquid drops. Besides the mechanism of fragmentation the resulting frequency-size distribution of the generated constituents is of central interest. Initially their distributions were fitted empirically using lognormal, Rosin-Rammler and Weibull distributions (e.g. Brown & Wohletz 1995). The sequential fragmentation theory (Brown 1989, Wohletz at al. 1989, Wohletz & Brown 1995) and the application of fractal theory to fragmentation products (Turcotte 1986, Perfect 1997, Perugini & Kueppers 2012) attempt to overcome this shortcoming by providing a more physical basis for the applied distribution. Both rely on an at least partially scale-invariant and thus self-similar random fragmentation process. Here we provide a stochastic model for the evolution of grain size distribution during the explosion process. Our model is based on laboratory experiments in which volcanic rock samples explode naturally when rapidly depressurized from initial pressures of several MPa to ambient conditions. The physics governing this fragmentation process has been successfully modelled and the observed fragmentation pattern could be numerically reproduced (Fowler et al. 2010). The fragmentation of these natural rocks leads to grain size distributions which vary depending on the experimental starting conditions. Our model provides a theoretical description of these different grain size distributions. Our model combines a sequential model of the type outlined by Turcotte (1986), but generalized to cater for the explosive process appropriate here, in particular by

  8. Neutral theory and the species abundance distribution: recent developments and prospects for unifying niche and neutral perspectives

    PubMed Central

    Matthews, Thomas J; Whittaker, Robert J

    2014-01-01

    Published in 2001, The Unified Neutral Theory of Biodiversity and Biogeography (UNTB) emphasizes the importance of stochastic processes in ecological community structure, and has challenged the traditional niche-based view of ecology. While neutral models have since been applied to a broad range of ecological and macroecological phenomena, the majority of research relating to neutral theory has focused exclusively on the species abundance distribution (SAD). Here, we synthesize the large body of work on neutral theory in the context of the species abundance distribution, with a particular focus on integrating ideas from neutral theory with traditional niche theory. First, we summarize the basic tenets of neutral theory; both in general and in the context of SADs. Second, we explore the issues associated with neutral theory and the SAD, such as complications with fitting and model comparison, the underlying assumptions of neutral models, and the difficultly of linking pattern to process. Third, we highlight the advances in understanding of SADs that have resulted from neutral theory and models. Finally, we focus consideration on recent developments aimed at unifying neutral- and niche-based approaches to ecology, with a particular emphasis on what this means for SAD theory, embracing, for instance, ideas of emergent neutrality and stochastic niche theory. We put forward the argument that the prospect of the unification of niche and neutral perspectives represents one of the most promising future avenues of neutral theory research. PMID:25360266

  9. Applications of the theory of optimal control of distributed-parameter systems to structural optimization

    NASA Technical Reports Server (NTRS)

    Armand, J. P.

    1972-01-01

    An extension of classical methods of optimal control theory for systems described by ordinary differential equations to distributed-parameter systems described by partial differential equations is presented. An application is given involving the minimum-mass design of a simply-supported shear plate with a fixed fundamental frequency of vibration. An optimal plate thickness distribution in analytical form is found. The case of a minimum-mass design of an elastic sandwich plate whose fundamental frequency of free vibration is fixed. Under the most general conditions, the optimization problem reduces to the solution of two simultaneous partial differential equations involving the optimal thickness distribution and the modal displacement. One equation is the uniform energy distribution expression which was found by Ashley and McIntosh for the optimal design of one-dimensional structures with frequency constraints, and by Prager and Taylor for various design criteria in one and two dimensions. The second equation requires dynamic equilibrium at the preassigned vibration frequency.

  10. Reference interaction site model polaron theory of the hydrated electron

    NASA Astrophysics Data System (ADS)

    Laria, Daniel; Wu, David; Chandler, David

    1991-09-01

    We have extended the reference interaction site model (RISM)-polaron theory of Chandler et al. [J. Chem. Phys. 81, 1975 (1984)] to treat self-trapping and localized states of excess electrons in polar fluids. The extension is based on a new closure of the RISM equation presented herein. The theory is applied to the hydrated electron employing a simple class of electron-water pseudopotentials. Included in this class are models coinciding with those already examined by others using computer simulations. In those cases, the results for both structural and energetic properties compare well with those of simulation. The work function, or equivalently, the excess chemical potential of the hydrated electron are also computed; the theoretical result agrees with experiment to about 1%. Most interesting, however, is that as the parameter characterizing the pseudopotentials is varied, a critical parameter is found where the electron behavior changes essentially discontinuously from a trapped state to a ``super''-trapped state. This transition may have a direct bearing on theoretical efforts to explain the properties of solvated electrons.

  11. Asymptotic distribution of ∆AUC, NRIs, and IDI based on theory of U-statistics.

    PubMed

    Demler, Olga V; Pencina, Michael J; Cook, Nancy R; D'Agostino, Ralph B

    2017-09-20

    The change in area under the curve (∆AUC), the integrated discrimination improvement (IDI), and net reclassification index (NRI) are commonly used measures of risk prediction model performance. Some authors have reported good validity of associated methods of estimating their standard errors (SE) and construction of confidence intervals, whereas others have questioned their performance. To address these issues, we unite the ∆AUC, IDI, and three versions of the NRI under the umbrella of the U-statistics family. We rigorously show that the asymptotic behavior of ∆AUC, NRIs, and IDI fits the asymptotic distribution theory developed for U-statistics. We prove that the ∆AUC, NRIs, and IDI are asymptotically normal, unless they compare nested models under the null hypothesis. In the latter case, asymptotic normality and existing SE estimates cannot be applied to ∆AUC, NRIs, or IDI. In the former case, SE formulas proposed in the literature are equivalent to SE formulas obtained from U-statistics theory if we ignore adjustment for estimated parameters. We use Sukhatme-Randles-deWet condition to determine when adjustment for estimated parameters is necessary. We show that adjustment is not necessary for SEs of the ∆AUC and two versions of the NRI when added predictor variables are significant and normally distributed. The SEs of the IDI and three-category NRI should always be adjusted for estimated parameters. These results allow us to define when existing formulas for SE estimates can be used and when resampling methods such as the bootstrap should be used instead when comparing nested models. We also use the U-statistic theory to develop a new SE estimate of ∆AUC. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

  12. SEM with Missing Data and Unknown Population Distributions Using Two-Stage ML: Theory and Its Application

    ERIC Educational Resources Information Center

    Yuan, Ke-Hai; Lu, Laura

    2008-01-01

    This article provides the theory and application of the 2-stage maximum likelihood (ML) procedure for structural equation modeling (SEM) with missing data. The validity of this procedure does not require the assumption of a normally distributed population. When the population is normally distributed and all missing data are missing at random…

  13. SEM with Missing Data and Unknown Population Distributions Using Two-Stage ML: Theory and Its Application

    ERIC Educational Resources Information Center

    Yuan, Ke-Hai; Lu, Laura

    2008-01-01

    This article provides the theory and application of the 2-stage maximum likelihood (ML) procedure for structural equation modeling (SEM) with missing data. The validity of this procedure does not require the assumption of a normally distributed population. When the population is normally distributed and all missing data are missing at random…

  14. Estimating Non-Normal Latent Trait Distributions within Item Response Theory Using True and Estimated Item Parameters

    ERIC Educational Resources Information Center

    Sass, D. A.; Schmitt, T. A.; Walker, C. M.

    2008-01-01

    Item response theory (IRT) procedures have been used extensively to study normal latent trait distributions and have been shown to perform well; however, less is known concerning the performance of IRT with non-normal latent trait distributions. This study investigated the degree of latent trait estimation error under normal and non-normal…

  15. Applying Distributed Cognition Theory to the Redesign of the "Copy and Paste" Function in Order to Promote Appropriate Learning Outcomes

    ERIC Educational Resources Information Center

    Morgan, Michael; Brickell, Gwyn; Harper, Barry

    2008-01-01

    This paper explores the application of distributed cognition theory to educational contexts by examining a common learning interaction, the "Copy and Paste" function. After a discussion of distributed cognition and the role of mediating artefacts in real world cognitions, the "Copy and Paste" function is redesigned to embed an effective…

  16. Effect of Electron Energy Distribution on the Hysteresis of Plasma Discharge: Theory, Experiment, and Modeling

    PubMed Central

    Lee, Hyo-Chang; Chung, Chin-Wook

    2015-01-01

    Hysteresis, which is the history dependence of physical systems, is one of the most important topics in physics. Interestingly, bi-stability of plasma with a huge hysteresis loop has been observed in inductive plasma discharges. Despite long plasma research, how this plasma hysteresis occurs remains an unresolved question in plasma physics. Here, we report theory, experiment, and modeling of the hysteresis. It was found experimentally and theoretically that evolution of the electron energy distribution (EED) makes a strong plasma hysteresis. In Ramsauer and non-Ramsauer gas experiments, it was revealed that the plasma hysteresis is observed only at high pressure Ramsauer gas where the EED deviates considerably from a Maxwellian shape. This hysteresis was presented in the plasma balance model where the EED is considered. Because electrons in plasmas are usually not in a thermal equilibrium, this EED-effect can be regarded as a universal phenomenon in plasma physics. PMID:26482650

  17. Jump Markov models and transition state theory: the quasi-stationary distribution approach.

    PubMed

    Di Gesù, Giacomo; Lelièvre, Tony; Le Peutrec, Dorian; Nectoux, Boris

    2016-12-22

    We are interested in the connection between a metastable continuous state space Markov process (satisfying e.g. the Langevin or overdamped Langevin equation) and a jump Markov process in a discrete state space. More precisely, we use the notion of quasi-stationary distribution within a metastable state for the continuous state space Markov process to parametrize the exit event from the state. This approach is useful to analyze and justify methods which use the jump Markov process underlying a metastable dynamics as a support to efficiently sample the state-to-state dynamics (accelerated dynamics techniques). Moreover, it is possible by this approach to quantify the error on the exit event when the parametrization of the jump Markov model is based on the Eyring-Kramers formula. This therefore provides a mathematical framework to justify the use of transition state theory and the Eyring-Kramers formula to build kinetic Monte Carlo or Markov state models.

  18. Effect of Electron Energy Distribution on the Hysteresis of Plasma Discharge: Theory, Experiment, and Modeling

    NASA Astrophysics Data System (ADS)

    Lee, Hyo-Chang; Chung, Chin-Wook

    2015-10-01

    Hysteresis, which is the history dependence of physical systems, is one of the most important topics in physics. Interestingly, bi-stability of plasma with a huge hysteresis loop has been observed in inductive plasma discharges. Despite long plasma research, how this plasma hysteresis occurs remains an unresolved question in plasma physics. Here, we report theory, experiment, and modeling of the hysteresis. It was found experimentally and theoretically that evolution of the electron energy distribution (EED) makes a strong plasma hysteresis. In Ramsauer and non-Ramsauer gas experiments, it was revealed that the plasma hysteresis is observed only at high pressure Ramsauer gas where the EED deviates considerably from a Maxwellian shape. This hysteresis was presented in the plasma balance model where the EED is considered. Because electrons in plasmas are usually not in a thermal equilibrium, this EED-effect can be regarded as a universal phenomenon in plasma physics.

  19. Hydrogen Balmer alpha intensity distributions and line profiles from multiple scattering theory using realistic geocoronal models

    NASA Technical Reports Server (NTRS)

    Anderson, D. E., Jr.; Meier, R. R.; Hodges, R. R., Jr.; Tinsley, B. A.

    1987-01-01

    The H Balmer alpha nightglow is investigated by using Monte Carlo models of asymmetric geocoronal atomic hydrogen distributions as input to a radiative transfer model of solar Lyman-beta radiation in the thermosphere and atmosphere. It is shown that it is essential to include multiple scattering of Lyman-beta radiation in the interpretation of Balmer alpha airglow data. Observations of diurnal variation in the Balmer alpha airglow showing slightly greater intensities in the morning relative to evening are consistent with theory. No evidence is found for anything other than a single sinusoidal diurnal variation of exobase density. Dramatic changes in effective temperature derived from the observed Balmer alpha line profiles are expected on the basis of changing illumination conditions in the thermosphere and exosphere as different regions of the sky are scanned.

  20. Effect of Electron Energy Distribution on the Hysteresis of Plasma Discharge: Theory, Experiment, and Modeling.

    PubMed

    Lee, Hyo-Chang; Chung, Chin-Wook

    2015-10-20

    Hysteresis, which is the history dependence of physical systems, is one of the most important topics in physics. Interestingly, bi-stability of plasma with a huge hysteresis loop has been observed in inductive plasma discharges. Despite long plasma research, how this plasma hysteresis occurs remains an unresolved question in plasma physics. Here, we report theory, experiment, and modeling of the hysteresis. It was found experimentally and theoretically that evolution of the electron energy distribution (EED) makes a strong plasma hysteresis. In Ramsauer and non-Ramsauer gas experiments, it was revealed that the plasma hysteresis is observed only at high pressure Ramsauer gas where the EED deviates considerably from a Maxwellian shape. This hysteresis was presented in the plasma balance model where the EED is considered. Because electrons in plasmas are usually not in a thermal equilibrium, this EED-effect can be regarded as a universal phenomenon in plasma physics.

  1. Calculation of photodetachment cross sections and photoelectron angular distributions of negative ions using density functional theory.

    PubMed

    Liu, Yuan; Ning, Chuangang

    2015-10-14

    Recently, the development of photoelectron velocity map imaging makes it much easier to obtain the photoelectron angular distributions (PADs) experimentally. However, explanations of PADs are only qualitative in most cases, and very limited works have been reported on how to calculate PAD of anions. In the present work, we report a method using the density-functional-theory Kohn-Sham orbitals to calculate the photodetachment cross sections and the anisotropy parameter β. The spherical average over all random molecular orientation is calculated analytically. A program which can handle both the Gaussian type orbital and the Slater type orbital has been coded. The testing calculations on Li(-), C(-), O(-), F(-), CH(-), OH(-), NH2 (-), O2 (-), and S2 (-) show that our method is an efficient way to calculate the photodetachment cross section and anisotropy parameter β for anions, thus promising for large systems.

  2. Hydrogen Balmer alpha intensity distributions and line profiles from multiple scattering theory using realistic geocoronal models

    NASA Technical Reports Server (NTRS)

    Anderson, D. E., Jr.; Meier, R. R.; Hodges, R. R., Jr.; Tinsley, B. A.

    1987-01-01

    The H Balmer alpha nightglow is investigated by using Monte Carlo models of asymmetric geocoronal atomic hydrogen distributions as input to a radiative transfer model of solar Lyman-beta radiation in the thermosphere and atmosphere. It is shown that it is essential to include multiple scattering of Lyman-beta radiation in the interpretation of Balmer alpha airglow data. Observations of diurnal variation in the Balmer alpha airglow showing slightly greater intensities in the morning relative to evening are consistent with theory. No evidence is found for anything other than a single sinusoidal diurnal variation of exobase density. Dramatic changes in effective temperature derived from the observed Balmer alpha line profiles are expected on the basis of changing illumination conditions in the thermosphere and exosphere as different regions of the sky are scanned.

  3. Assessing the accuracy of integral equation theories for nano-sized hydrophobic solutes in water

    NASA Astrophysics Data System (ADS)

    Fujita, Takatoshi; Yamamoto, Takeshi

    2017-07-01

    Integral equation theories provide an efficient route for computing the solvation free energy (SFE) of molecular systems in water. The accuracy of those theories is usually tested against small molecules via comparison of SFE with reference data. However, tests against larger molecules in the nanometer regime are scarce in literature despite recent applications to such systems. Here, we thus study the accuracy and validity of a commonly used integral equation theory, namely, a three-dimensional reference interaction site model (3D-RISM), by considering the following problems: (1) solvation of a small to large Lennard-Jones particle, (2) binding of planar hydrophobic systems with varying size and hydrophobicity, and (3) self-assembly of amphiphilic molecules into a nanocapsule. The energy representation method is also utilized for comparison. The results show that the 3D-RISM method works successfully for small molecules, while the accuracy degrades systematically with system size and hydrophobicity. The size-dependent error in SFE does not cancel adequately between two solute configurations, resulting in a substantial error in the free energy difference. It is also shown that the free energy profiles for hydrophobic association exhibit a fictitious high-energy barrier, suggesting that care must be taken for studying such systems. The numerical difficulties observed above are discussed based on the relation between hypernetted-chain approximation, classical density functional theory with quadratic expansion, and the size-dependent error arising from the cavity region of the system.

  4. Roles of water in protein structure and function studied by molecular liquid theory.

    PubMed

    Imai, Takashi

    2009-01-01

    The roles of water in the structure and function of proteins have not been completely elucidated. Although molecular simulation has been widely used for the investigation of protein structure and function, it is not always useful for elucidating the roles of water because the effect of water ranges from atomic to thermodynamic level. The three-dimensional reference interaction site model (3D-RISM) theory, which is a statistical-mechanical theory of molecular liquids, can yield the solvation structure at the atomic level and calculate the thermodynamic quantities from the intermolecular potentials. In the last few years, the author and coworkers have succeeded in applying the 3D-RISM theory to protein aqueous solution systems and demonstrated that the theory is useful for investigating the roles of water. This article reviews some of the recent applications and findings, which are concerned with molecular recognition by protein, protein folding, and the partial molar volume of protein which is related to the pressure effect on protein.

  5. Assessing the accuracy of integral equation theories for nano-sized hydrophobic solutes in water.

    PubMed

    Fujita, Takatoshi; Yamamoto, Takeshi

    2017-07-07

    Integral equation theories provide an efficient route for computing the solvation free energy (SFE) of molecular systems in water. The accuracy of those theories is usually tested against small molecules via comparison of SFE with reference data. However, tests against larger molecules in the nanometer regime are scarce in literature despite recent applications to such systems. Here, we thus study the accuracy and validity of a commonly used integral equation theory, namely, a three-dimensional reference interaction site model (3D-RISM), by considering the following problems: (1) solvation of a small to large Lennard-Jones particle, (2) binding of planar hydrophobic systems with varying size and hydrophobicity, and (3) self-assembly of amphiphilic molecules into a nanocapsule. The energy representation method is also utilized for comparison. The results show that the 3D-RISM method works successfully for small molecules, while the accuracy degrades systematically with system size and hydrophobicity. The size-dependent error in SFE does not cancel adequately between two solute configurations, resulting in a substantial error in the free energy difference. It is also shown that the free energy profiles for hydrophobic association exhibit a fictitious high-energy barrier, suggesting that care must be taken for studying such systems. The numerical difficulties observed above are discussed based on the relation between hypernetted-chain approximation, classical density functional theory with quadratic expansion, and the size-dependent error arising from the cavity region of the system.

  6. ρ -meson longitudinal leading-twist distribution amplitude within QCD background field theory

    NASA Astrophysics Data System (ADS)

    Fu, Hai-Bing; Wu, Xing-Gang; Cheng, Wei; Zhong, Tao

    2016-10-01

    We revisit the ρ -meson longitudinal leading-twist distribution amplitude (DA) ϕ2;ρ ∥ by using the QCD sum rules approach within the background field theory. To improve the accuracy of the sum rules for its moments ⟨ξn;ρ ∥⟩ , we include the next-to-leading order QCD correction to the perturbative part and keep all nonperturbative condensates up to dimension-six consistently within the background field theory. The first two moments read ⟨ξ2;ρ ∥⟩|1 GeV=0.241 (28 ) and ⟨ξ4;ρ ∥⟩|1 GeV=0.109 (10 ) , indicating a double humped behavior for ϕ2;ρ ∥ at small energy scale. As an application, we apply them to the B →ρ transition form factors within the QCD light-cone sum rules, which are key components for the decay width Γ (B →ρ ℓνℓ) . To compare with the world average of Γ (B →ρ ℓνℓ) issued by Particle Data Group, we predict |Vub|=3.1 9-0.62+0.65 , which agrees with the BABAR and Omnès parametrization prediction within errors.

  7. Distribution function approach to redshift space distortions. Part V: perturbation theory applied to dark matter halos

    SciTech Connect

    Vlah, Zvonimir; Seljak, Uroš; Okumura, Teppei; Desjacques, Vincent E-mail: seljak@physik.uzh.ch E-mail: Vincent.Desjacques@unige.ch

    2013-10-01

    Numerical simulations show that redshift space distortions (RSD) introduce strong scale dependence in the power spectra of halos, with ten percent deviations relative to linear theory predictions even on relatively large scales (k < 0.1h/Mpc) and even in the absence of satellites (which induce Fingers-of-God, FoG, effects). If unmodeled these effects prevent one from extracting cosmological information from RSD surveys. In this paper we use Eulerian perturbation theory (PT) and Eulerian halo biasing model and apply it to the distribution function approach to RSD, in which RSD is decomposed into several correlators of density weighted velocity moments. We model each of these correlators using PT and compare the results to simulations over a wide range of halo masses and redshifts. We find that with an introduction of a physically motivated halo biasing, and using dark matter power spectra from simulations, we can reproduce the simulation results at a percent level on scales up to k ∼ 0.15h/Mpc at z = 0, without the need to have free FoG parameters in the model.

  8. Thermochemistry of solvation: A self-consistent three-dimensional reference interaction site model approach

    NASA Astrophysics Data System (ADS)

    Kovalenko, Andriy; Truong, Thanh N.

    2000-11-01

    We developed a self-consistent three-dimensional reference interaction site model integral equation theory with the molecular hypernetted chain closure (SC-3D-RISM/HNC) for studying thermochemistry of solvation of ionic solutes in a polar molecular solvent. It is free from the inconsistency in the positions of the ion-solvent site distribution peaks, peculiar to the conventional RISM/HNC approach and improves the predictions for the solvation thermodynamics. The SC-3D-RISM treatment can be readily generalized to the case of finite ionic concentrations, including the consistent dielectric corrections to provide a consistent description of the dielectric properties of ion-molecular solution. The proposed theory is tested for hydration of the Na+ and Cl- ions in ambient water at infinite dilution. An improved agreement of the ion hydration structure and thermodynamics with molecular simulation results is found as compared to the conventional RISM/HNC treatment.

  9. A theory of local and global processes which affect solar wind electrons. 1: The origin of typical 1 AU velocity distribution functions: Steady state theory

    NASA Technical Reports Server (NTRS)

    Scudder, J. D.

    1978-01-01

    A detailed first principle kinetic theory for electrons which is neither a classical fluid treatment nor an exospheric calculation is presented. This theory illustrates the global and local properties of the solar wind expansion that shape the observed features of the electron distribution function, such as its bifurcation, its skewness and the differential temperatures of the thermal and suprathermal subpopulations. Coulomb collisions are substantial mediators of the interplanetary electron velocity distribution function and they place a zone for a bifurcation of the electron distribution function deep in the corona. The local cause and effect precept which permeates the physics of denser media is modified for electrons in the solar wind. The local form of transport laws and equations of state which apply to collision dominated plasmas are replaced with global relations that explicitly depend on the relative position of the observer to the boundaries of the system.

  10. A disaggregation theory for predicting concentration gradient distributions in heterogeneous flows

    NASA Astrophysics Data System (ADS)

    Le Borgne, Tanguy; Huck, Peter; Dentz, Marco; Villermaux, Emmanuel

    2016-04-01

    Many transport processes occurring in fluid flows depend on concentration gradients, including a wide range of chemical reactions, such as mixing-driven precipitation, and biological processes, such as chemotaxis. A general framework for predicting the distribution of concentration gradients in heterogeneous flow fields is proposed based on a disaggregation theory. The evolution of concentration fields under the combined action of heterogeneous advection and diffusion is quantified from the analysis of the development and aggregation of elementary lamellar structures, which naturally form under the stretching action of flow fields. Therefore spatial correlations in concentrations can be estimated based on the understanding of the lamellae aggregation process that determine the concentration levels at neighboring spatial locations. Using this principle we quantify the temporal evolution of the concentration gradient Probability Density Functions in heterogeneous Darcy fields for arbitrary Peclet numbers. This approach is shown to provide accurate predictions of concentration gradient distributions for a range of flow systems, including turbulent flows and low Reynolds number porous media flows, for confined and dispersing mixtures.

  11. On the projected mass distribution around galaxy clusters . A Lagrangian theory of harmonic power spectra

    NASA Astrophysics Data System (ADS)

    Codis, Sandrine; Gavazzi, Raphaël; Pichon, Christophe; Gouin, Céline

    2017-09-01

    Aims: Gravitational lensing allows us to quantify the angular distribution of the convergence field around clusters of galaxies to constrain their connectivity to the cosmic web. We describe the corresponding theory in Lagrangian space in which analytical results can be obtained by identifying clusters to peaks in the initial field. Methods: We derived the three-point Gaussian statistics of a two-dimensional (2D) field and its first and second derivatives. The formalism allowed us to study the statistics of the field in a shell around a central peak, in particular its multipolar decomposition. Results: The peak condition is shown to significantly remove power from the dipolar contribution and to modify the monopole and quadrupole. As expected, higher order multipoles are not significantly modified by the constraint. Analytical predictions are successfully checked against measurements in Gaussian random fields. The effect of substructures and radial weighting is shown to be small and does not change the qualitative picture.The non-linear evolution is shown to induce a non-linear bias of all multipoles proportional to the cluster mass. Conclusions: We predict the Gaussian and weakly non-Gaussian statistics of multipolar moments of a 2D field around a peak as a proxy for the azimuthal distribution of the convergence field around a cluster of galaxies. A quantitative estimate of this multipolar decomposition of the convergence field around clusters in numerical simulations of structure formation and in observations will be presented in two forthcoming papers.

  12. Non-Gaussianities in the topological charge distribution of the SU(3) Yang-Mills theory

    NASA Astrophysics Data System (ADS)

    Cè, Marco; Consonni, Cristian; Engel, Georg P.; Giusti, Leonardo

    2015-10-01

    We study the topological charge distribution of the SU(3) Yang-Mills theory with high precision in order to be able to detect deviations from Gaussianity. The computation is carried out on the lattice with high statistics Monte Carlo simulations by implementing a naive discretization of the topological charge evolved with the Yang-Mills gradient flow. This definition is far less demanding than the one suggested from Neuberger's fermions and, as shown in this paper, in the continuum limit its cumulants coincide with those of the universal definition appearing in the chiral Ward identities. Thanks to the range of lattice volumes and spacings considered, we can extrapolate the results for the second and fourth cumulant of the topological charge distribution to the continuum limit with confidence by keeping finite volume effects negligible with respect to the statistical errors. Our best results for the topological susceptibility is t02χ =6.67 (7 )×1 0-4 , where t0 is a standard reference scale, while for the ratio of the fourth cumulant over the second, we obtain R =0.233 (45 ). The latter is compatible with the expectations from the large Nc expansion, while it rules out the θ behavior of the vacuum energy predicted by the dilute instanton model. Its large distance from 1 implies that, in the ensemble of gauge configurations that dominate the path integral, the fluctuations of the topological charge are of quantum nonperturbative nature.

  13. A new measure based on degree distribution that links information theory and network graph analysis

    PubMed Central

    2012-01-01

    Background Detailed connection maps of human and nonhuman brains are being generated with new technologies, and graph metrics have been instrumental in understanding the general organizational features of these structures. Neural networks appear to have small world properties: they have clustered regions, while maintaining integrative features such as short average pathlengths. Results We captured the structural characteristics of clustered networks with short average pathlengths through our own variable, System Difference (SD), which is computationally simple and calculable for larger graph systems. SD is a Jaccardian measure generated by averaging all of the differences in the connection patterns between any two nodes of a system. We calculated SD over large random samples of matrices and found that high SD matrices have a low average pathlength and a larger number of clustered structures. SD is a measure of degree distribution with high SD matrices maximizing entropic properties. Phi (Φ), an information theory metric that assesses a system’s capacity to integrate information, correlated well with SD - with SD explaining over 90% of the variance in systems above 11 nodes (tested for 4 to 13 nodes). However, newer versions of Φ do not correlate well with the SD metric. Conclusions The new network measure, SD, provides a link between high entropic structures and degree distributions as related to small world properties. PMID:22726594

  14. FROM BALLOT THEOREMS TO THE THEORY OF QUEUES,

    DTIC Science & Technology

    QUEUEING THEORY, DISTRIBUTION THEORY ), (*PROBABILITY, DISTRIBUTION THEORY ), (* DISTRIBUTION THEORY , QUEUEING THEORY), (*STOCHASTIC PROCESSES... DISTRIBUTION THEORY ), SEQUENCES(MATHEMATICS), DIFFERENCE EQUATIONS, INTEGRAL TRANSFORMS, TIME, STATISTICAL FUNCTIONS

  15. Fluctuations/Correlations in Symmetric Diblock Copolymers: Simulations and Theories

    NASA Astrophysics Data System (ADS)

    Zong, Jing; Yang, Delian; Wang

    2012-02-01

    Modeling symmetric diblock copolymers as discrete Gaussian chains with soft, finite-range repulsions as commonly used in dissipative-particle dynamics simulations, we have performed fast off-lattice Monte Carlo (FOMC) simulations1 in a canonical ensemble with variable box lengths to study the thermodynamic and structural properties of both the disordered and lamellar phases. Our FOMC results for the disordered phase are further compared, without any parameter-fitting, to those from the reference interaction site model (RISM) and the polymer reference interaction site model (PRISM) theories, as well as the Gaussian fluctuation theory, based on the same model system. Such direct 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. [4pt] [1] Q. Wang and Y. Yin, J. Chem. Phys., 130, 104903 (2009).

  16. Air method measurements of apple vessel length distributions with improved apparatus and theory.

    PubMed

    Cohen, Shabtai; Bennink, John; Tyree, Mel

    2003-08-01

    Studies showing that rootstock dwarfing potential is related to plant hydraulic conductance led to the hypothesis that xylem properties are also related. Vessel length distribution and other properties of apple wood from a series of varieties were measured using the 'air method' in order to test this hypothesis. Apparatus was built to measure and monitor conductivity to air of fresh wood segments of different lengths. Theory for determining vessel length distribution was improved to give a single parameter uni-modal vessel length probability density function. The function, derived by combining the exponential extinction (with extinction coefficient k) of wood conductivity to air (C) as wood length (x) increases (i.e. C=Co exp (-kx)) with the differential double difference formula, is Px=xxk2 exp (-kx), where Px is the fraction of vessels of length x. The main parameter of the distribution, k, was found to be the inverse of the mode of the distribution, i.e. the most common vessel length, Lo. Lo for ten apple rootstock and scion varieties varied from 5.6+/-0.1 cm (+/-SE) for MM.111 to 9.0+/-1.0 for Prunifolia (P <0.05). Average maximum vessel length was approximately 50 cm, and differences were not significant. Effective vessel radii ranged from 14 for Prunifolia to 24.3+/-0.7 micro m for M.26, with standard errors less than 12% of the mean. Specific conductivity of a 15 cm wood segment ranged from 2x109-4) to 1.6+/-0.2x10(-2) dm3 s(-1) kPa(-1) m(-1) for maruba and M.26, respectively, with standard errors up to 63% of the mean. Vessel density at the air entry point ranged from 18+/-3 to 42+/-6 vessels mm-2 for M.26 and MM.106, respectively, with standard errors as high as 89% of the mean. It was concluded that there is no general relationship between the wood properties investigated and rootstock size class, and that plasticity increases from vessel lengths to radii to specific conductivity and vessel densities.

  17. Neutron distribution, electric dipole polarizability and weak form factor of 48Ca from chiral effective field theory

    NASA Astrophysics Data System (ADS)

    Wendt, Kyle

    2016-03-01

    How large is the 48Ca nucleus? While the electric charge distribution of this nucleus was accurately measured decades ago, both experimental and ab initio descriptions of the neutron distribution are deficient. We address this question using ab initio calculations of the electric charge, neutron, and weak distributions of 48Ca based on chiral effective field theory. Historically, chiral effective field theory calculations of systems larger than 4 nucleons have been plagued by strong systematic errors which result in theoretical descriptions that are too dense and over bound. We address these errors using a novel approach that permits us to accurately reproduce binding energy and charge radius of 48Ca, and to constrain electroweak observables such as the neutron radius, electric dipole polarizability, and the weak form factor. For a full list of contributors to this work, please see ``Neutron and weak-charge distributions of the 48Ca nucleus,'' Nature Physics (2015) doi:10.1038/nphys3529.

  18. Theoretical study of one-electron-oxidized salen complexes of group 7 (Mn(iii), Tc(iii), and Re(iii)) and group 10 metals (Ni(ii), Pd(ii), and Pt(ii)) with the 3D-RISM-GMC-QDPT method: localized vs. delocalized ground and excited states in solution.

    PubMed

    Aono, Shinji; Nakagaki, Masayuki; Sakaki, Shigeyoshi

    2017-06-28

    One-electron oxidized salen complexes of Mn(iii) and Ni(ii) were recently reported to be unique mixed-valence compounds. Their electronic structures are sensitive to the salen ligand and solvation. We systematically investigated a series of one-electron oxidized salen complexes of group 7 metals (Mn(iii), Tc(iii), and Re(iii)) and their group 10 analogues (Ni(ii), Pd(ii), and Pt(ii)) using the general multi-configuration reference quasi-degenerate perturbation theory (GMC-QDPT) which was combined with the three-dimensional reference interaction site model self-consistent field theory (3D-RISM-SCF) to incorporate the solvation effect. The calculated absorption spectra and electronic structures agree with the experimental observation. The one-electron oxidized salen complexes of group 10 metals with a symmetrical salen ligand have a delocalized electronic structure belonging to class III (Robin-Day classification) in weakly polar solvents. The tendency for taking a delocalized electronic structure increases in the order Pd(ii) < Ni(ii) < Pt(ii). When the salen ligand is asymmetrical, the one-electron oxidized complexes have a localized electronic structure belonging to class II. The group 7 analogues of Mn(iii) and Tc(iii) have a localized electronic structure belonging to class II even in weakly polar solvents and even with a symmetrical salen ligand. However, the one-electron oxidized Re(iii) complex has no mixed-valence nature because one-electron oxidation occurs on the Re center. Theoretical study shows that the solvation effect plays a crucial role in determining the mixed-valence character, class II or III, and thereby its incorporation in the calculation is indispensable for correctly describing geometries, electronic structures, and the inter-valence absorption spectra of these complexes. The d orbital energy is one of the most important factors for determining the localization/delocalization electronic structures in these complexes. Detailed discussion of

  19. Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions

    NASA Astrophysics Data System (ADS)

    Aquilanti, Vincenzo; Coutinho, Nayara Dantas; Carvalho-Silva, Valter Henrique

    2017-03-01

    This article surveys the empirical information which originated both by laboratory experiments and by computational simulations, and expands previous understanding of the rates of chemical processes in the low-temperature range, where deviations from linearity of Arrhenius plots were revealed. The phenomenological two-parameter Arrhenius equation requires improvement for applications where interpolation or extrapolations are demanded in various areas of modern science. Based on Tolman's theorem, the dependence of the reciprocal of the apparent activation energy as a function of reciprocal absolute temperature permits the introduction of a deviation parameter d covering uniformly a variety of rate processes, from those where quantum mechanical tunnelling is significant and d < 0, to those where d > 0, corresponding to the Pareto-Tsallis statistical weights: these generalize the Boltzmann-Gibbs weight, which is recovered for d = 0. It is shown here how the weights arise, relaxing the thermodynamic equilibrium limit, either for a binomial distribution if d > 0 or for a negative binomial distribution if d < 0, formally corresponding to Fermion-like or Boson-like statistics, respectively. The current status of the phenomenology is illustrated emphasizing case studies; specifically (i) the super-Arrhenius kinetics, where transport phenomena accelerate processes as the temperature increases; (ii) the sub-Arrhenius kinetics, where quantum mechanical tunnelling propitiates low-temperature reactivity; (iii) the anti-Arrhenius kinetics, where processes with no energetic obstacles are rate-limited by molecular reorientation requirements. Particular attention is given for case (i) to the treatment of diffusion and viscosity, for case (ii) to formulation of a transition rate theory for chemical kinetics including quantum mechanical tunnelling, and for case (iii) to the stereodirectional specificity of the dynamics of reactions strongly hindered by the increase of temperature

  20. The self-preserving size distribution theory. II. Comparison with experimental results for Si and Si3N4 aerosols.

    PubMed

    Dekkers, Petrus J; Tuinman, Ilse L; Marijnissen, Jan C M; Friedlander, Sheldon K; Scarlett, B

    2002-04-15

    The gas to particle synthesis route is a relatively clean and efficient manner for the production of high-quality ceramic powders. These powders can be subsequently sintered in any wanted shape. The modeling of these production systems is difficult because several mechanisms occur in parallel. From theoretical considerations it can be determined, however, that coagulation and sintering are dominant mechanisms as far as shape and size of the particles are considered. In part I of this article an extensive theoretical analysis was given on the self-preserving size distribution theory for power law particles. In this second part, cumulative particle size distributions of silicon and silicon nitride agglomerates, produced in a laser reactor, were determined from TEM pictures and compared to the distributions calculated from this self-preserving theory for power law particles. The calculated distributions were in fair agreement with the measured results, especially at the high end of the distributions. Calculated and measured particle growth rates were also in fair agreement. Using the self-preserving theory an analysis was made on the distribution of annealed silicon agglomerates, of interest in applications to nanoparticle technology.

  1. Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions

    PubMed Central

    Babbush, Ryan; Parkhill, John; Aspuru-Guzik, Alán

    2013-01-01

    Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between the local potential and an effective classical potential which matches the exact quantum equilibrium density and partition function. The usefulness of such a mapping rests in its ability to readily improve Born-Oppenheimer potentials for use with classical sampling. We show that such a map is unique and must exist. To explore the feasibility of using this result to improve classical molecular mechanics, we numerically produce a map from a library of randomly generated one-dimensional potential/effective potential pairs then evaluate its performance on independent test problems. We also apply the map to simulate liquid para-hydrogen, finding that the resulting radial pair distribution functions agree well with path integral Monte Carlo simulations. The surprising accessibility and transferability of the technique suggest a quantitative route to adapting Born-Oppenheimer potentials, with a motivation similar in spirit to the powerful ideas and approximations of density functional theory. PMID:24790954

  2. Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions.

    PubMed

    Babbush, Ryan; Parkhill, John; Aspuru-Guzik, Alán

    2013-01-01

    Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between the local potential and an effective classical potential which matches the exact quantum equilibrium density and partition function. The usefulness of such a mapping rests in its ability to readily improve Born-Oppenheimer potentials for use with classical sampling. We show that such a map is unique and must exist. To explore the feasibility of using this result to improve classical molecular mechanics, we numerically produce a map from a library of randomly generated one-dimensional potential/effective potential pairs then evaluate its performance on independent test problems. We also apply the map to simulate liquid para-hydrogen, finding that the resulting radial pair distribution functions agree well with path integral Monte Carlo simulations. The surprising accessibility and transferability of the technique suggest a quantitative route to adapting Born-Oppenheimer potentials, with a motivation similar in spirit to the powerful ideas and approximations of density functional theory.

  3. Calculation of photodetachment cross sections and photoelectron angular distributions of negative ions using density functional theory

    SciTech Connect

    Liu, Yuan; Ning, Chuangang

    2015-10-14

    Recently, the development of photoelectron velocity map imaging makes it much easier to obtain the photoelectron angular distributions (PADs) experimentally. However, explanations of PADs are only qualitative in most cases, and very limited works have been reported on how to calculate PAD of anions. In the present work, we report a method using the density-functional-theory Kohn-Sham orbitals to calculate the photodetachment cross sections and the anisotropy parameter β. The spherical average over all random molecular orientation is calculated analytically. A program which can handle both the Gaussian type orbital and the Slater type orbital has been coded. The testing calculations on Li{sup −}, C{sup −}, O{sup −}, F{sup −}, CH{sup −}, OH{sup −}, NH{sub 2}{sup −}, O{sub 2}{sup −}, and S{sub 2}{sup −} show that our method is an efficient way to calculate the photodetachment cross section and anisotropy parameter β for anions, thus promising for large systems.

  4. Electric-field distribution near rectangular microstrip radiators for hyperthermia heating: Theory versus experiment in water

    SciTech Connect

    Underwood, H.R. ); Peterson, A.F. ); Magin, R.L. )

    1992-02-01

    A rectangular microstrip antenna radiator is investigated for its near-zone radiation characteristics in water. Calculations of a cavity model theory are compared with the electric-field measurements of a miniature nonperturbing diode dipole E-field probe whose 3 mm tip was positioned by an automatic three-axis scanning system. These comparisons have implications for the use of microstrip antennas in a multielement microwave hyperthermia applicator. Half-wavelength rectangular microstrip patches were designed to radiate in water at 915 MHz. Both low ([epsilon][sub r] = 10) and high ([epsilon][sub r] = 85) dielectric constant substrates were tested. Normal and tangential components of the near-zone radiated electric field were discriminated by appropriate orientation of the E-field probe. Low normal to transverse electric-field ratios ar 3.0 cm depth indicate that the radiators may be useful for hyperthermia heating with an intervening water bolus. Electric-field pattern addition from a three-element linear array of these elements in water indicates that phase and amplitude adjustment can achieve some limited control over the distribution of radiated power.

  5. Active control of the spatial MRI phase distribution with optimal control theory

    NASA Astrophysics Data System (ADS)

    Lefebvre, Pauline M.; Van Reeth, Eric; Ratiney, Hélène; Beuf, Olivier; Brusseau, Elisabeth; Lambert, Simon A.; Glaser, Steffen J.; Sugny, Dominique; Grenier, Denis; Tse Ve Koon, Kevin

    2017-08-01

    This paper investigates the use of Optimal Control (OC) theory to design Radio-Frequency (RF) pulses that actively control the spatial distribution of the MRI magnetization phase. The RF pulses are generated through the application of the Pontryagin Maximum Principle and optimized so that the resulting transverse magnetization reproduces various non-trivial and spatial phase patterns. Two different phase patterns are defined and the resulting optimal pulses are tested both numerically with the ODIN MRI simulator and experimentally with an agar gel phantom on a 4.7 T small-animal MR scanner. Phase images obtained in simulations and experiments are both consistent with the defined phase patterns. A practical application of phase control with OC-designed pulses is also presented, with the generation of RF pulses adapted for a Magnetic Resonance Elastography experiment. This study demonstrates the possibility to use OC-designed RF pulses to encode information in the magnetization phase and could have applications in MRI sequences using phase images.

  6. Effect of Electron Energy Distribution on the Hysteresis of Plasma Discharge: Theory, Experiment, and Modeling

    NASA Astrophysics Data System (ADS)

    Lee, Hyo-Chang; Chung, Chin-Wook

    2016-09-01

    Hysteresis, which is the history dependence of physical systems, indicates that there are more-than-two stable points in a given condition, and it has been considered to one of the most important topics in fundamental physics. Recently, the hysteresis of plasma has become a focus of research because stable plasma operation is very important for fusion reactors, bio-medical plasmas, and industrial plasmas for nano-device fabrication process. Interestingly, the bi-stability characteristics of plasma with a huge hysteresis loop have been observed in inductive discharge plasmas Because hysteresis study in such plasmas can provide a universal understanding of plasma physics, many researchers have attempted experimental and theoretical studies. Despite long plasma research, how this plasma hysteresis occurs remains an unresolved question in plasma physics. Here, we report theory, experiment, and modeling of the hysteresis. It was found experimentally and theoretically that evolution of the electron energy distribution (EED) makes a strong plasma hysteresis. In Ramsauer and non-Ramsauer gas experiments, it was revealed that the plasma hysteresis is observed only at high pressure Ramsauer gas where the EED deviates considerably from a Maxwellian shape. This hysteresis was presented in the plasma balance model where the EED is considered. Because electrons in plasmas are usually not in a thermal equilibrium, this EED-effect can be regarded as a universal phenomenon in plasma physics. This research was partially supported by Korea Research Institute of Standard and Science.

  7. Active control of the spatial MRI phase distribution with optimal control theory.

    PubMed

    Lefebvre, Pauline M; Van Reeth, Eric; Ratiney, Hélène; Beuf, Olivier; Brusseau, Elisabeth; Lambert, Simon A; Glaser, Steffen J; Sugny, Dominique; Grenier, Denis; Tse Ve Koon, Kevin

    2017-08-01

    This paper investigates the use of Optimal Control (OC) theory to design Radio-Frequency (RF) pulses that actively control the spatial distribution of the MRI magnetization phase. The RF pulses are generated through the application of the Pontryagin Maximum Principle and optimized so that the resulting transverse magnetization reproduces various non-trivial and spatial phase patterns. Two different phase patterns are defined and the resulting optimal pulses are tested both numerically with the ODIN MRI simulator and experimentally with an agar gel phantom on a 4.7T small-animal MR scanner. Phase images obtained in simulations and experiments are both consistent with the defined phase patterns. A practical application of phase control with OC-designed pulses is also presented, with the generation of RF pulses adapted for a Magnetic Resonance Elastography experiment. This study demonstrates the possibility to use OC-designed RF pulses to encode information in the magnetization phase and could have applications in MRI sequences using phase images. Copyright © 2017 Elsevier Inc. All rights reserved.

  8. Transport in lymphatic capillaries. I. Macroscopic measurements using residence time distribution theory.

    PubMed

    Swartz, M A; Berk, D A; Jain, R K

    1996-01-01

    We present a novel integrative method for characterizing transport in the lymphatic capillaries in the tail of the anesthetized mouse, which is both sensitive and reproducible for quantifying uptake and flow. Interstitially injected, fluorescently labeled macromolecules were used to visualize and quantify these processes. Residence time distribution (RTD) theory was employed to measure net flow velocity in the lymphatic network as well as to provide a relative measure of lymphatic uptake of macromolecules from the interstitium. The effects of particle size and injection pressure were determined. The uptake rate was found to be independent of particle size in the range of a 6- to 18-nm radius; beyond this size, the interstitial matrix seemed to pose a greater barrier. A comparison of 10 vs. 40 cmH2O injection pressure showed a significant influence on the relative uptake rate but not on the net velocity within the network (3.3 +/- 0.8 vs. 3.8 +/- 1.0 micron/s). This suggested the presence of a systemic driving force for baseline lymph propulsion that is independent of the local pressure gradients driving the uptake. This model can be used to examine various aspects of transport physiology of the initial lymphatics.

  9. The application of age distribution theory in the analysis of cytofluorimetric DNA histogram data.

    PubMed

    Watson, J V

    1977-03-01

    Age distribution theory has been employed in a model to analyse a variety of histograms of the DNA content of single cells in samples from experimental tumours growing in tissue culture. The method has produced satisfactory correspondence with the experimental data in which there was a wide variation in the proportions of cells in the intermitotic phases, and generally good agreement between the 3H-thymidine labelling index and the computed proportion in S phase. The model has the capacity to analyse data from populations which contain a proportion of non-cycling cells. However, it is concluded that reliable results for the growth fraction and also for the relative durations of the intermitotic phase times cannot be obtained for the data reported here from the DNA histograms alone. To obtain reliable estimates of the growth fraction the relative durations of the phase time must be known, and conversely, reliable estimates of the relative phase durations can only be obtained if the growth fraction is known.

  10. A molecular theory of liquid interfaces.

    PubMed

    Kovalenko, Andriy; Hirata, Fumio

    2005-04-21

    We propose a site site generalization of the Lovett-Mow-Buff-Wertheim integro-differential equation for the one-particle density distributions to polyatomic fluids. The method provides microscopic description of liquid interfaces of molecular fluids and solutions. It uses the inhomogeneous site-site direct correlation function of molecular fluid consistently constructed by nonlinear interpolation between the homogeneous ones. The site site correlations of the coexisting bulk phases are obtained from the reference interaction site model (RISM) integral equation with our closure approximation. For illustration, we calculated the structure of the planar liquid-vapor as well as liquid-liquid interfaces of n-hexane and methanol at ambient conditions.

  11. Population Validity and Cross-Validity: Applications of Distribution Theory for Testing Hypotheses, Setting Confidence Intervals, and Determining Sample Size

    ERIC Educational Resources Information Center

    Algina, James; Keselman, H. J.

    2008-01-01

    Applications of distribution theory for the squared multiple correlation coefficient and the squared cross-validation coefficient are reviewed, and computer programs for these applications are made available. The applications include confidence intervals, hypothesis testing, and sample size selection. (Contains 2 tables.)

  12. Population Validity and Cross-Validity: Applications of Distribution Theory for Testing Hypotheses, Setting Confidence Intervals, and Determining Sample Size

    ERIC Educational Resources Information Center

    Algina, James; Keselman, H. J.

    2008-01-01

    Applications of distribution theory for the squared multiple correlation coefficient and the squared cross-validation coefficient are reviewed, and computer programs for these applications are made available. The applications include confidence intervals, hypothesis testing, and sample size selection. (Contains 2 tables.)

  13. A theory of local and global processes which affect solar wind electrons. I - The origin of typical 1 AU velocity distribution functions - Steady state theory

    NASA Technical Reports Server (NTRS)

    Scudder, J. D.; Olbert, S.

    1979-01-01

    A kinetic theory for the velocity distribution of solar wind electrons which illustrates the global and local properties of the solar wind expansion is proposed. By means of the Boltzmann equation with the Krook collision operator accounting for Coulomb collisions, it is found that Coulomb collisions determine the population and shape of the electron distribution function in both the thermal and suprathermal energy regimes. For suprathermal electrons, the cumulative effects of Coulomb interactions are shown to take place on the scale of the heliosphere itself, whereas the Coulomb interactions of thermal electrons occur on a local scale near the point of observation (1 AU). The bifurcation of the electron distribution between thermal and suprathermal electrons is localized to the deep solar corona (1 to 10 solar radii).

  14. Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions.

    PubMed

    Aquilanti, Vincenzo; Coutinho, Nayara Dantas; Carvalho-Silva, Valter Henrique

    2017-04-28

    This article surveys the empirical information which originated both by laboratory experiments and by computational simulations, and expands previous understanding of the rates of chemical processes in the low-temperature range, where deviations from linearity of Arrhenius plots were revealed. The phenomenological two-parameter Arrhenius equation requires improvement for applications where interpolation or extrapolations are demanded in various areas of modern science. Based on Tolman's theorem, the dependence of the reciprocal of the apparent activation energy as a function of reciprocal absolute temperature permits the introduction of a deviation parameter d covering uniformly a variety of rate processes, from those where quantum mechanical tunnelling is significant and d < 0, to those where d > 0, corresponding to the Pareto-Tsallis statistical weights: these generalize the Boltzmann-Gibbs weight, which is recovered for d = 0. It is shown here how the weights arise, relaxing the thermodynamic equilibrium limit, either for a binomial distribution if d > 0 or for a negative binomial distribution if d < 0, formally corresponding to Fermion-like or Boson-like statistics, respectively. The current status of the phenomenology is illustrated emphasizing case studies; specifically (i) the super-Arrhenius kinetics, where transport phenomena accelerate processes as the temperature increases; (ii) the sub-Arrhenius kinetics, where quantum mechanical tunnelling propitiates low-temperature reactivity; (iii) the anti-Arrhenius kinetics, where processes with no energetic obstacles are rate-limited by molecular reorientation requirements. Particular attention is given for case (i) to the treatment of diffusion and viscosity, for case (ii) to formulation of a transition rate theory for chemical kinetics including quantum mechanical tunnelling, and for case (iii) to the stereodirectional specificity of the dynamics of reactions strongly hindered by the

  15. Heavy pseudoscalar twist-3 distribution amplitudes within QCD theory in background fields

    NASA Astrophysics Data System (ADS)

    Zhong, Tao; Wu, Xing-Gang; Huang, Tao; Fu, Hai-Bing

    2016-09-01

    In this paper, we study the properties of the twist-3 distribution amplitude (DA) of the heavy pseudoscalars such as η _c, B_c, and η _b. New sum rules for the twist-3 DA moments < ξ ^n_Prangle _HP and < ξ ^n_σ rangle _HP up to sixth order and up to dimension-six condensates are deduced under the framework of the background field theory. Based on the sum rules for the twist-3 DA moments, we construct a new model for the two twist-3 DAs of the heavy pseudoscalar with the help of the Brodsky-Huang-Lepage prescription. Furthermore, we apply them to the B_c→ η _c transition form factor (f^{B_c→ η _c}_+(q^2)) within the light-cone sum rules approach, and the results are comparable with other approaches. It has been found that the twist-3 DAs φ ^P_{3;η _c} and φ ^σ _{3;η _c} are important for a reliable prediction of f^{B_c→ η _c}_+(q^2). For example, at the maximum recoil region, we have f^{B_c→ η _c}_+(0) = 0.674 ± 0.066, in which those two twist-3 terms provide {˜ }33 and {˜ }22 % contributions. Also we calculate the branching ratio of the semi-leptonic decay B_c → η _c lν as Br(B_c → η _c lν ) = ( 9.31^{+2.27}_{-2.01} ) × 10^{-3}.

  16. A model for habitat selection and species distribution derived from central place foraging theory.

    PubMed

    Olsson, Ola; Bolin, Arvid

    2014-06-01

    We have developed a habitat selection model based on central place foraging theory. An individual's decision to include a patch in its habitat depends on the marginal fitness contribution of that patch, which is characterized by its quality and distance to the central place. The essence of the model we have developed is a fitness isocline which is a function of patch quality and travel time to the patch. It has two parameters: the maximum travel distance to a patch of infinite quality and a coefficient that appropriately scales quality by travel time. Patches falling below the isocline will have positive marginal fitness values and should be included in the habitat. The maximum travel distance depends on the availability and quality of patches, as well as on the forager's life history, whereas the scaling parameter mostly depends on life history properties. Using the model, we derived a landscape quality metric (which can be thought of as a connectivity measure) that sums the values of available habitat in the landscape around a central place. We then fitted the two parameters to foraging data on breeding white storks (Ciconia ciconia) and estimated landscape quality, which correlated strongly with reproductive success. Landscape quality was then calculated for a larger region where re-introduction of the species is currently going on in order to demonstrate how this model can also be regarded as a species distribution model. In conclusion, we have built a general habitat selection model for central place foragers and a novel way of estimating landscape quality based on a behaviorally scaled connectivity metric.

  17. Distribution function approach to redshift space distortions. Part IV: perturbation theory applied to dark matter

    SciTech Connect

    Vlah, Zvonimir; Seljak, Uroš; Baldauf, Tobias; McDonald, Patrick; Okumura, Teppei E-mail: seljak@physik.uzh.ch E-mail: teppei@ewha.ac.kr

    2012-11-01

    We develop a perturbative approach to redshift space distortions (RSD) using the phase space distribution function approach and apply it to the dark matter redshift space power spectrum and its moments. RSD can be written as a sum over density weighted velocity moments correlators, with the lowest order being density, momentum density and stress energy density. We use standard and extended perturbation theory (PT) to determine their auto and cross correlators, comparing them to N-body simulations. We show which of the terms can be modeled well with the standard PT and which need additional terms that include higher order corrections which cannot be modeled in PT. Most of these additional terms are related to the small scale velocity dispersion effects, the so called finger of god (FoG) effects, which affect some, but not all, of the terms in this expansion, and which can be approximately modeled using a simple physically motivated ansatz such as the halo model. We point out that there are several velocity dispersions that enter into the detailed RSD analysis with very different amplitudes, which can be approximately predicted by the halo model. In contrast to previous models our approach systematically includes all of the terms at a given order in PT and provides a physical interpretation for the small scale dispersion values. We investigate RSD power spectrum as a function of μ, the cosine of the angle between the Fourier mode and line of sight, focusing on the lowest order powers of μ and multipole moments which dominate the observable RSD power spectrum. Overall we find considerable success in modeling many, but not all, of the terms in this expansion. This is similar to the situation in real space, but predicting power spectrum in redshift space is more difficult because of the explicit influence of small scale dispersion type effects in RSD, which extend to very large scales.

  18. Molecular theory for the phase equilibria and cluster distribution of associating fluids with small bond angles.

    PubMed

    Marshall, Bennett D; Chapman, Walter G

    2013-08-07

    We develop a new theory for associating fluids with multiple association sites. The theory accounts for small bond angle effects such as steric hindrance, ring formation, and double bonding. The theory is validated against Monte Carlo simulations for the case of a fluid of patchy colloid particles with three patches and is found to be very accurate. Once validated, the theory is applied to study the phase diagram of a fluid composed of three patch colloids. It is found that bond angle has a significant effect on the phase diagram and the very existence of a liquid-vapor transition.

  19. Molecular dynamics and theory for the contact values of the radial distribution functions of hard-disk fluid mixtures.

    PubMed

    Luding, Stefan; Santos, Andrés

    2004-11-01

    We report molecular dynamics results for the contact values of the radial distribution functions of binary additive mixtures of hard disks. The simulation data are compared with theoretical predictions from expressions proposed by Jenkins and Mancini [J. Appl. Mech. 54, 27 (1987)] and Santos et al. [J. Chem. Phys. 117, 5785 (2002)]. Both theories agree quantitatively within a very small margin, which renders the former still a very useful and simple tool to work with. The latter (higher-order and self-consistent) theory provides a small qualitative correction for low densities and is superior especially in the high-density domain. (c) 2004 American Institute of Physics.

  20. Direct simulation of groundwater transit-time distributions using the reservoir theory

    NASA Astrophysics Data System (ADS)

    Etcheverry, David; Perrochet, Pierre

    Groundwater transit times are of interest for the management of water resources, assessment of pollution from non-point sources, and quantitative dating of groundwaters by the use of environmental isotopes. The age of water is the time water has spent in an aquifer since it has entered the system, whereas the transit time is the age of water as it exits the system. Water at the outlet of an aquifer is a mixture of water elements with different transit times, as a consequence of the different flow-line lengths. In this paper, transit-time distributions are calculated by coupling two existing methods, the reservoir theory and a recent age-simulation method. Based on the derivation of the cumulative age distribution over the whole domain, the approach accounts for the whole hydrogeological framework. The method is tested using an analytical example and its applicability illustrated for a regional layered aquifer. Results show the asymmetry and multimodality of the transit-time distribution even in advection-only conditions, due to the aquifer geometry and to the velocity-field heterogeneity. Résumé Les temps de transit des eaux souterraines sont intéressants à connaître pour gérer l'évaluation des ressources en eau dans le cas de pollution à partir de sources non ponctuelles, et aussi pour dater quantitativement les eaux souterraines au moyen des isotopes du milieu. L'âge de l'eau est le temps qu'elle a passé dans un aquifère depuis qu'elle est entrée dans le système, alors que le temps de transit est l'âge de l'eau au moment où elle quitte le système. L'eau à la sortie d'un aquifère est un mélange d'eaux possédant différents temps de transit, du fait des longueurs différentes des lignes de courant suivies. Dans ce papier, les distributions des temps de transit sont calculées en couplant deux méthodes, la théorie du réservoir et une méthode récente de simulation des âges. Basée sur la dérivation de la distribution cumulées des âges sur

  1. Distributed k-Means Algorithm and Fuzzy c-Means Algorithm for Sensor Networks Based on Multiagent Consensus Theory.

    PubMed

    Qin, Jiahu; Fu, Weiming; Gao, Huijun; Zheng, Wei Xing

    2016-03-03

    This paper is concerned with developing a distributed k-means algorithm and a distributed fuzzy c-means algorithm for wireless sensor networks (WSNs) where each node is equipped with sensors. The underlying topology of the WSN is supposed to be strongly connected. The consensus algorithm in multiagent consensus theory is utilized to exchange the measurement information of the sensors in WSN. To obtain a faster convergence speed as well as a higher possibility of having the global optimum, a distributed k-means++ algorithm is first proposed to find the initial centroids before executing the distributed k-means algorithm and the distributed fuzzy c-means algorithm. The proposed distributed k-means algorithm is capable of partitioning the data observed by the nodes into measure-dependent groups which have small in-group and large out-group distances, while the proposed distributed fuzzy c-means algorithm is capable of partitioning the data observed by the nodes into different measure-dependent groups with degrees of membership values ranging from 0 to 1. Simulation results show that the proposed distributed algorithms can achieve almost the same results as that given by the centralized clustering algorithms.

  2. Niche and metabolic principles explain patterns of diversity and distribution: theory and a case study with soil bacterial communities.

    PubMed

    Okie, Jordan G; Van Horn, David J; Storch, David; Barrett, John E; Gooseff, Michael N; Kopsova, Lenka; Takacs-Vesbach, Cristina D

    2015-06-22

    The causes of biodiversity patterns are controversial and elusive due to complex environmental variation, covarying changes in communities, and lack of baseline and null theories to differentiate straightforward causes from more complex mechanisms. To address these limitations, we developed general diversity theory integrating metabolic principles with niche-based community assembly. We evaluated this theory by investigating patterns in the diversity and distribution of soil bacteria taxa across four orders of magnitude variation in spatial scale on an Antarctic mountainside in low complexity, highly oligotrophic soils. Our theory predicts that lower temperatures should reduce taxon niche widths along environmental gradients due to decreasing growth rates, and the changing niche widths should lead to contrasting α- and β-diversity patterns. In accord with the predictions, α-diversity, niche widths and occupancies decreased while β-diversity increased with increasing elevation and decreasing temperature. The theory also successfully predicts a hump-shaped relationship between α-diversity and pH and a negative relationship between α-diversity and salinity. Thus, a few simple principles explained systematic microbial diversity variation along multiple gradients. Such general theory can be used to disentangle baseline effects from more complex effects of temperature and other variables on biodiversity patterns in a variety of ecosystems and organisms.

  3. Niche and metabolic principles explain patterns of diversity and distribution: theory and a case study with soil bacterial communities

    PubMed Central

    Okie, Jordan G.; Van Horn, David J.; Storch, David; Barrett, John E.; Gooseff, Michael N.; Kopsova, Lenka; Takacs-Vesbach, Cristina D.

    2015-01-01

    The causes of biodiversity patterns are controversial and elusive due to complex environmental variation, covarying changes in communities, and lack of baseline and null theories to differentiate straightforward causes from more complex mechanisms. To address these limitations, we developed general diversity theory integrating metabolic principles with niche-based community assembly. We evaluated this theory by investigating patterns in the diversity and distribution of soil bacteria taxa across four orders of magnitude variation in spatial scale on an Antarctic mountainside in low complexity, highly oligotrophic soils. Our theory predicts that lower temperatures should reduce taxon niche widths along environmental gradients due to decreasing growth rates, and the changing niche widths should lead to contrasting α- and β-diversity patterns. In accord with the predictions, α-diversity, niche widths and occupancies decreased while β-diversity increased with increasing elevation and decreasing temperature. The theory also successfully predicts a hump-shaped relationship between α-diversity and pH and a negative relationship between α-diversity and salinity. Thus, a few simple principles explained systematic microbial diversity variation along multiple gradients. Such general theory can be used to disentangle baseline effects from more complex effects of temperature and other variables on biodiversity patterns in a variety of ecosystems and organisms. PMID:26019154

  4. Foundations of Eigenvalue Distribution Theory for General & Nonnegative Matrices, Stability Criteria for Hyperbolic Initial-Boundary Value Problems, Exact Eigenvalue Computations on the ILLIAC IV.

    DTIC Science & Technology

    1980-09-29

    FOUNDATIONS OF EIGENVALUE DISTRIBUTION THEORY FOR GENERAL A NON--ETC(U) SEP 80 M MARCUS, M GOLDBERG, M NEWMAN AFOSR-79-0127 UNCLASSIFIED AFOSR-TR-80...September 1980 Title of Research: Foundations of Eigenvalue Distribution Theory for General & Nonnegative Matrices, Stability Criteria for Hyperbolic

  5. Modeling Island-Growth Capture Zone Distributions (CZD) with the Generalized Wigner Distribution (GWD): New Developments in Theory and Experiment

    NASA Astrophysics Data System (ADS)

    Pimpinelli, Alberto; Einstein, T. L.; González, Diego Luis; Sathiyanarayanan, Rajesh; Hamouda, Ajmi Bh.

    2011-03-01

    Earlier we showed [PRL 99, 226102 (2007)] that the CZD in growth could be well described by P (s) = asβ exp (-bs2) , where s is the CZ area divided by its average value. Painstaking simulations by Amar's [PRE 79, 011602 (2009)] and Evans's [PRL 104, 149601 (2010)] groups showed inadequacies in our mean field Fokker-Planck argument relating β to the critical nucleus size. We refine our derivation to retrieve their β ~ i + 2 [PRL 104, 149602 (2010)]. We discuss applications of this formula and methodology to experiments on Ge/Si(001) and on various organics on Si O2 , as well as to kinetic Monte Carlo studies homoepitaxial growth on Cu(100) with codeposited impurities of different sorts. In contrast to theory, there can be significant changes to β with coverage. Some experiments also show temperature dependence. Supported by NSF-MRSEC at UMD, Grant DMR 05-20471.

  6. Semantic Interoperability in Distributed Planning. Track 1: C2 Concepts, Theory, and Policy

    DTIC Science & Technology

    2008-10-01

    AFRL-RI-RS-TP-2008-4 12. DISTRIBUTION AVAILABILITY STATEMENT Approved for public release: distribution is unlimited. PA # 08-0088 13. SUPPLEMENTARY...Sweden. Maedche, A., Motik, B., Silva, N. and Volz , R., 2002. MAFRA – A MApping FRamework for Distributed Ontologies. Proceedings of 13th European

  7. Molecular theory of the tilting transition in smectic liquid crystals with weak layer contraction and diffused cone orientational distribution

    NASA Astrophysics Data System (ADS)

    Osipov, Mikhail; Pająk, Grzegorz

    2012-02-01

    A molecular field theory of the smectic-A-smectic-C transition has been developed for smectics with a diffused cone orientational distribution of molecules (volcano-like distribution function) in the smectic-A phase and anomalously weak layer contraction in the smectic-C phase. Orientational order parameters and smectic layer spacing have been calculated numerically as functions of temperature and compared with the results obtained using a model with a standard Maier-Saupe-type distribution function that has been considered before. A molecular theory of the electroclinic effect in chiral smectics has also been developed using the recently proposed simple biaxial interaction potential. A comparison has been made between the absolute values and temperature variations of the electroclinic coefficient obtained using the volcano model, the model with Maier-Saupe-type distribution, and the orthodox cone model proposed by de Vries. It has been shown that the model with a conventional “sugar loaf” type orientational distribution function in the smectic-A phase is sufficient to describe the main properties of smectics with anomalously weak layer contraction.

  8. Individual complex Dirac eigenvalue distributions from random matrix theory and comparison to quenched lattice QCD with a quark chemical potential.

    PubMed

    Akemann, G; Bloch, J; Shifrin, L; Wettig, T

    2008-01-25

    We analyze how individual eigenvalues of the QCD Dirac operator at nonzero quark chemical potential are distributed in the complex plane. Exact and approximate analytical results for both quenched and unquenched distributions are derived from non-Hermitian random matrix theory. When comparing these to quenched lattice QCD spectra close to the origin, excellent agreement is found for zero and nonzero topology at several values of the quark chemical potential. Our analytical results are also applicable to other physical systems in the same symmetry class.

  9. Individual Complex Dirac Eigenvalue Distributions from Random Matrix Theory and Comparison to Quenched Lattice QCD with a Quark Chemical Potential

    SciTech Connect

    Akemann, G.; Shifrin, L.; Bloch, J.; Wettig, T.

    2008-01-25

    We analyze how individual eigenvalues of the QCD Dirac operator at nonzero quark chemical potential are distributed in the complex plane. Exact and approximate analytical results for both quenched and unquenched distributions are derived from non-Hermitian random matrix theory. When comparing these to quenched lattice QCD spectra close to the origin, excellent agreement is found for zero and nonzero topology at several values of the quark chemical potential. Our analytical results are also applicable to other physical systems in the same symmetry class.

  10. Distribution of the energy levels of individual interface traps and a fundamental refinement in charge pumping theory

    NASA Astrophysics Data System (ADS)

    Tsuchiya, Toshiaki; Lenahan, Patrick M.

    2017-03-01

    We carried out a unique and systematic characterization of single amphoteric Si/SiO2 interface traps using the charge pumping (CP) method. As a result, we obtained the distribution of the energy levels of these traps for the first time. The distribution is reasonably similar to that of the P b0 density of states reported previously. By considering the essential nature of these traps (i.e., those with two energy levels), factors depending on the energy levels, and the Coulomb interactions between traps, we fundamentally corrected the conventional CP theory.

  11. A Novel Wide-Area Backup Protection Based on Fault Component Current Distribution and Improved Evidence Theory

    PubMed Central

    Zhang, Zhe; Kong, Xiangping; Yin, Xianggen; Yang, Zengli; Wang, Lijun

    2014-01-01

    In order to solve the problems of the existing wide-area backup protection (WABP) algorithms, the paper proposes a novel WABP algorithm based on the distribution characteristics of fault component current and improved Dempster/Shafer (D-S) evidence theory. When a fault occurs, slave substations transmit to master station the amplitudes of fault component currents of transmission lines which are the closest to fault element. Then master substation identifies suspicious faulty lines according to the distribution characteristics of fault component current. After that, the master substation will identify the actual faulty line with improved D-S evidence theory based on the action states of traditional protections and direction components of these suspicious faulty lines. The simulation examples based on IEEE 10-generator-39-bus system show that the proposed WABP algorithm has an excellent performance. The algorithm has low requirement of sampling synchronization, small wide-area communication flow, and high fault tolerance. PMID:25050399

  12. A novel wide-area backup protection based on fault component current distribution and improved evidence theory.

    PubMed

    Zhang, Zhe; Kong, Xiangping; Yin, Xianggen; Yang, Zengli; Wang, Lijun

    2014-01-01

    In order to solve the problems of the existing wide-area backup protection (WABP) algorithms, the paper proposes a novel WABP algorithm based on the distribution characteristics of fault component current and improved Dempster/Shafer (D-S) evidence theory. When a fault occurs, slave substations transmit to master station the amplitudes of fault component currents of transmission lines which are the closest to fault element. Then master substation identifies suspicious faulty lines according to the distribution characteristics of fault component current. After that, the master substation will identify the actual faulty line with improved D-S evidence theory based on the action states of traditional protections and direction components of these suspicious faulty lines. The simulation examples based on IEEE 10-generator-39-bus system show that the proposed WABP algorithm has an excellent performance. The algorithm has low requirement of sampling synchronization, small wide-area communication flow, and high fault tolerance.

  13. Studies of the Intrinsic Complexities of Magnetotail Ion Distributions: Theory and Observations

    NASA Technical Reports Server (NTRS)

    Ashour-Abdalla, Maha

    1998-01-01

    This year we have studied the relationship between the structure seen in measured distribution functions and the detailed magnetospheric configuration. Results from our recent studies using time-dependent large-scale kinetic (LSK) calculations are used to infer the sources of the ions in the velocity distribution functions measured by a single spacecraft (Geotail). Our results strongly indicate that the different ion sources and acceleration mechanisms producing a measured distribution function can explain this structure. Moreover, individual structures within distribution functions were traced back to single sources. We also confirmed the fractal nature of ion distributions.

  14. Retrieval of Droplet size Density Distribution from Multiple field of view Cross polarized Lidar Signals: Theory and Experimental Validation

    DTIC Science & Technology

    2016-06-02

    Retrieval of droplet-size density distribution from multiple- field -of-view cross-polarized lidar signals: theory and experimental validation...Gilles Roy, Luc Bissonnette, Christian Bastille, and Gilles Vallee Multiple- field -of-view (MFOV) secondary-polarization lidar signals are used to...use secondary polarization. A mathematical relation among the PSD, the lidar fields of view, the scattering angles, and the angular depolarization

  15. ETHOS—an effective theory of structure formation: From dark particle physics to the matter distribution of the Universe

    NASA Astrophysics Data System (ADS)

    Cyr-Racine, Francis-Yan; Sigurdson, Kris; Zavala, Jesús; Bringmann, Torsten; Vogelsberger, Mark; Pfrommer, Christoph

    2016-06-01

    We formulate an effective theory of structure formation (ETHOS) that enables cosmological structure formation to be computed in almost any microphysical model of dark matter physics. This framework maps the detailed microphysical theories of particle dark matter interactions into the physical effective parameters that shape the linear matter power spectrum and the self-interaction transfer cross section of nonrelativistic dark matter. These are the input to structure formation simulations, which follow the evolution of the cosmological and galactic dark matter distributions. Models with similar effective parameters in ETHOS but with different dark particle physics would nevertheless result in similar dark matter distributions. We present a general method to map an ultraviolet complete or effective field theory of low-energy dark matter physics into parameters that affect the linear matter power spectrum and carry out this mapping for several representative particle models. We further propose a simple but useful choice for characterizing the dark matter self-interaction transfer cross section that parametrizes self-scattering in structure formation simulations. Taken together, these effective parameters in ETHOS allow the classification of dark matter theories according to their structure formation properties rather than their intrinsic particle properties, paving the way for future simulations to span the space of viable dark matter physics relevant for structure formation.

  16. General Deformation (Elastic and Inelastic) and Stress Distribution Theory in Soils.

    DTIC Science & Technology

    1977-09-01

    pavement structure can be completely simulated in laboratory tests based on the theory. Continuation of this research is being sponsored by the Department of Transportation, Transportation Systems Center . (Author)

  17. Significance of Poisson distribution theory in analysing the interaction between human spermatozoa and zona-free hamster oocytes.

    PubMed

    Aitken, R J; Elton, R A

    1984-11-01

    The value of Poisson distribution theory in describing and predicting the nature of sperm-egg interaction in vitro has been investigated using an interspecific in-vitro fertilization system, incorporating zona-free hamster oocytes and human spermatozoa. The frequency distribution of polyspermic oocyte penetrations in 72 experiments exhibited good agreement with the Poisson distribution at all levels of fertilization indicating that each oocyte must be of equal penetrability and that there can be no block to polyspermy in this interspecific system. Poisson distribution theory also accurately described the relationship between oocyte penetration and sperm motility in 50 out of 54 separate experiments spread across 10 serial dilution curves. For each dilution series the shape of the fitted curve was fixed but its location along the x-axis varied from donor to donor. The fixed nature of the relationship between sperm motility and egg penetration enables the results of such in-vitro fertilization experiments to be corrected for the number of motile spermatozoa in the incubation media. On the basis of these findings a protocol is described for assessing the results of the zona-free hamster oocyte penetration assay, which involves analysis of the degree of polyspermy followed by the application of Poisson distribution theory to correct the results to a standard concentration of motile spermatozoa. Changes in the penetrating ability of human spermatozoa after vasectomy and characterization of the degree of inter-ejaculate variation in penetrating potential are two clinical examples of such analyses given in the text. The statistical methods described in this paper should also be of general relevance to the study of fertilization mechanisms, in providing a rationale by which to analyse the quantitative nature of sperm-egg interaction in vitro.

  18. Modeling optical properties of human skin using Mie theory for particles with different size distributions and refractive indices

    NASA Astrophysics Data System (ADS)

    Bhandari, A.; Hamre, B.; Frette, Ø.; Stamnes, K.; Stamnes, J. J.

    2011-07-01

    We used size distributions of volume equivalent spherical particles with complex refractive index to model the inherent optical properties (IOPs) in four different layers of human skin at ten different wavelengths in the visible and near-infrared spectral bands. For each layer, we first computed the size-averaged absorption coefficient, scattering coefficient, and asymmetry factor for the collection of particles in a host medium using Mie theory and compared these IOPs in each layer with those obtained from a bio-optical model (BOM). This procedure was repeated, using an optimization scheme, until satisfactory agreement was obtained between the IOPs obtained from the particle size distribution and those given by the BOM. The size distribution as well as the complex refractive index of the particles, obtained from this modeling exercise, can be used to compute the phase matrix, which is an essential input to model polarized light transport in human skin tissue.

  19. Evaluating the Use of Random Distribution Theory to Introduce Statistical Inference Concepts to Business Students

    ERIC Educational Resources Information Center

    Larwin, Karen H.; Larwin, David A.

    2011-01-01

    Bootstrapping methods and random distribution methods are increasingly recommended as better approaches for teaching students about statistical inference in introductory-level statistics courses. The authors examined the effect of teaching undergraduate business statistics students using random distribution and bootstrapping simulations. It is the…

  20. Maximum entropy theory of recoil charge distributions in electron-capture collisions

    SciTech Connect

    Aberg, T.; Blomberg, A.; Tulkki, J.; Goscinski, O.

    1984-04-02

    A generalized Fermi-Dirac distribution is derived and applied to charge-state distributions in single collisions between multiply charged ions and rare-gas atoms. It relates multiple electron loss in single-electron capture to multiple ionization in multiphoton absorption and discloses inner-shell vacancy formation in double- and triple-electron capture.

  1. Evaluating the Use of Random Distribution Theory to Introduce Statistical Inference Concepts to Business Students

    ERIC Educational Resources Information Center

    Larwin, Karen H.; Larwin, David A.

    2011-01-01

    Bootstrapping methods and random distribution methods are increasingly recommended as better approaches for teaching students about statistical inference in introductory-level statistics courses. The authors examined the effect of teaching undergraduate business statistics students using random distribution and bootstrapping simulations. It is the…

  2. Statistical Continuum Theory for the Effective Conductivity of Fiber Filled Polymer Composites: Effect of Orientation Distribution and Aspect Ratio

    SciTech Connect

    Mikdam, Amed; Makradi, A.; Ahzi, Said; Garmestani, Hamid; Li, Dongsheng; Remond, Y.

    2010-03-01

    Effective conductivity of polymer composites, filled with conducting fibers such as carbon nanotubes, is studied using statistical continuum theory. The fiber orientation distribution in the matrix plays a very important role on their effective properties. To take into account their orientation, shape and distribution, two-point and three-point probability distribution functions are used. The effect of fibers orientation is illustrated by comparing the effective conductivity of microstructures with oriented and non-oriented fibers. The randomly oriented fibers result in an isotropic effective conductivity. The increased fiber orientation distribution can lead to higher anisotropy in conductivity. The effect of fiber’s aspect ratio on the effective conductivity is studied by comparing microstructures with varying degrees of fiber orientation distribution. Results show that the increase in anisotropy leads to higher conductivity in the maximum fiber orientation distribution direction and lower conductivity in the transverse direction. These results are in agreement with various models from the literature that show the increase of the aspect ratio of fibers improves the electrical and thermal conductivity.

  3. 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

  4. Unravelling the size distribution of social groups with information theory in complex networks

    NASA Astrophysics Data System (ADS)

    Hernando, A.; Villuendas, D.; Vesperinas, C.; Abad, M.; Plastino, A.

    2010-07-01

    The minimization of Fisher’s information (MFI) approach of Frieden et al. [Phys. Rev. E 60, 48 (1999)] is applied to the study of size distributions in social groups on the basis of a recently established analogy between scale invariant systems and classical gases [Phys. A 389, 490 (2010)]. Going beyond the ideal gas scenario is seen to be tantamount to simulating the interactions taking place, for a competitive cluster growth process, in a scale-free ideal network - a non-correlated network with a connection-degree’s distribution that mimics the scale-free ideal gas density distribution. We use a scaling rule that allows one to classify the final cluster-size distributions using only one parameter that we call the competitiveness, which can be seen as a measure of the strength of the interactions. We find that both empirical city-size distributions and electoral results can be thus reproduced and classified according to this competitiveness-parameter, that also allow us to infer the maximum number of stable social relationships that one person can maintain, known as the Dunbar number, together with its standard deviation. We discuss the importance of this number in connection with the empirical phenomenon known as “six-degrees of separation”. Finally, we show that scaled city-size distributions of large countries follow, in general, the same universal distribution.

  5. Probability Distribution Functions and Moments in Cosmological N-Body Simulations and Comparison with Thermodynamic Theory

    NASA Astrophysics Data System (ADS)

    Ueda, Haruhiko; Itoh, Makoto

    1995-10-01

    Previous analyses have revealed that thermodynamic distribution function can represent the galaxy distributions in various observational and numerical data very well. In their analyses, the value of b in the thermodynamic function was used as a fitting parameter. The thermodynamic function is determined by b and the mean number density /line n. Therefore, the statistical properties which are derived from the distribution function, for example the k-th order moments, can be represented by b and /line n. We compared the second-order moment, skewness and kurtosis of numerical data of power-law models with those that are predicted by fitted values of b. We found that the fitted values of b cannot give the second-order moment, skewness and kurtosis correctly, though agreements between the thermodynamic and experimental distribution functions are fairly good. Small deviations between them cause large deviations in the moments. However, these deviations can give clues concering the initial density fluctuations, because they strongly depend on the initial power-law indices. We also confirm that the galaxy distributions in our data are homogeneous and isotropic, even in evolved stages, by using White's relation. It is necessary to confirm it, because the thermodynamic function and the general properties of the distribution function are derived under the condition that the distributions are homogeneous and isotropic.

  6. Path-length distribution of ions reflected from a solid: Theory and computer simulation

    NASA Astrophysics Data System (ADS)

    Tolmachev, A. I.; Forlano, L.

    2017-07-01

    Theoretical methods and Monte Carlo procedure are used to study path-length distributions of ions reflected from a solid. The theoretical analysis is based on the solution of the integral Chandrasekhar equation for the Laplace transform of the distribution function. A family of curves is obtained for path-length distributions at several ion energies and mass ratios of ions and target atoms. A computer code for simulation is based on the approximation of pair collisions and a gas model of solid. The simulated results are compared with the theoretical results and published data.

  7. Maximum entropy principle based estimation of performance distribution in queueing theory.

    PubMed

    He, Dayi; Li, Ran; Huang, Qi; Lei, Ping

    2014-01-01

    In related research on queuing systems, in order to determine the system state, there is a widespread practice to assume that the system is stable and that distributions of the customer arrival ratio and service ratio are known information. In this study, the queuing system is looked at as a black box without any assumptions on the distribution of the arrival and service ratios and only keeping the assumption on the stability of the queuing system. By applying the principle of maximum entropy, the performance distribution of queuing systems is derived from some easily accessible indexes, such as the capacity of the system, the mean number of customers in the system, and the mean utilization of the servers. Some special cases are modeled and their performance distributions are derived. Using the chi-square goodness of fit test, the accuracy and generality for practical purposes of the principle of maximum entropy approach is demonstrated.

  8. A new derivative with normal distribution kernel: Theory, methods and applications

    NASA Astrophysics Data System (ADS)

    Atangana, Abdon; Gómez-Aguilar, J. F.

    2017-06-01

    New approach of fractional derivative with a new local kernel is suggested in this paper. The kernel introduced in this work is the well-known normal distribution that is a very common continuous probability distribution. This distribution is very important in statistics and also highly used in natural science and social sciences to portray real-valued random variables whose distributions are not known. Two definitions are suggested namely Atangana-Gómez Averaging in Liouville-Caputo and Riemann-Liouville sense. We presented some relationship with existing integrals transform operators. Numerical approximations for first and second order approximation are derived in detail. Some Applications of the new mathematical tools to describe some real world problems are presented in detail. This is a new door opened the field of statistics, natural and socials sciences.

  9. Maximum Entropy Principle Based Estimation of Performance Distribution in Queueing Theory

    PubMed Central

    He, Dayi; Li, Ran; Huang, Qi; Lei, Ping

    2014-01-01

    In related research on queuing systems, in order to determine the system state, there is a widespread practice to assume that the system is stable and that distributions of the customer arrival ratio and service ratio are known information. In this study, the queuing system is looked at as a black box without any assumptions on the distribution of the arrival and service ratios and only keeping the assumption on the stability of the queuing system. By applying the principle of maximum entropy, the performance distribution of queuing systems is derived from some easily accessible indexes, such as the capacity of the system, the mean number of customers in the system, and the mean utilization of the servers. Some special cases are modeled and their performance distributions are derived. Using the chi-square goodness of fit test, the accuracy and generality for practical purposes of the principle of maximum entropy approach is demonstrated. PMID:25207992

  10. Studies of the Intrinsic Complexities of Magnetotail Ion Distributions: Theory and Observations

    NASA Technical Reports Server (NTRS)

    Ashour-Abdalla, M.

    1999-01-01

    We have studied the relationship between the structure seen in measured distribution functions and the detailed magnetospheric configuration. Results from our recent studies using time-dependent large-scale kinetic (LSK) calculations are used to infer the sources of the ions in the velocity distribution functions measured by a single spacecraft (Geotail). Our results strongly indicate that the different ion sources and acceleration mechanisms producing a measured distribution function can explain this structure. Moreover, individual structures within distribution functions were traced back to single sources. We also examined the intrinsic variability of the magnetotail during quiet and steady solar wind conditions and found that the magnetotail possess an intrinsic variability caused by the non-adiabatic acceleration and loss of current-carrying ions from the magnetotail current sheet.

  11. Particle size distributions and the sequential fragmentation/transport theory applied to volcanic ash

    NASA Astrophysics Data System (ADS)

    Wohletz, K. H.; Sheridan, M. F.; Brown, W. K.

    1989-11-01

    The assumption that distributions of mass versus size interval for fragmented materials fit the log normal distribution is empirically based and has historical roots in the late 19th century. Other often used distributions (e.g., Rosin-Rammler, Weibull) are also empirical and have the general form for mass per size interval: n(l) = klα exp (-lβ), where n(l) represents the number of particles of diameter l, l is the normalized particle diameter, and k, α, and β are constants. We describe and extend the sequential fragmentation distribution to include transport effects upon observed volcanic ash size distributions. The sequential fragmentation/transport (SFT) distribution is also of the above mathematical form, but it has a physical basis rather than empirical. The SFT model applies to a particle-mass distribution formed by a sequence of fragmentation (comminution) and transport (size sorting) events acting upon an initial mass m': n(x, m) = C ∫∫ n(x', m')p(ξ)dx' dm', where x' denotes spatial location along a linear axis, C is a constant, and integration is performed over distance from an origin to the sample location and mass limits from 0 to m. We show that the probability function that models the production of particles of different size from an initial mass and sorts that distribution, p(ξ), is related to mg, where g (noted as γ for fragmentation processes) is a free parameter that determines the location, breadth, and skewness of the distribution; g(γ) must be greater than -1, and it increases from that value as the distribution matures with greater number of sequential steps in the fragmentation or transport process; γ is expected to be near -1 for "sudden" fragmentation mechanisms such as single-event explosions and transport mechanisms that are functionally dependent upon particle mass. This free parameter will be more positive for evolved fragmentation mechanisms such as ball milling and complex transport processes such as saltation. The SFT

  12. Space and time distribution of HF excited Langmuir turbulence in the ionosphere: Comparison of theory and experiment

    SciTech Connect

    Dubois, D.F.; Hanssen, A.; Rose, H.A.; Russell, D.

    1993-10-01

    The predictions of strong Langmuir turbulence (SLT) theory are compared with radar observations of HF induced turbulence at Arecibo and Tromso. The altitude distribution of turbulence observed in the cold start experiments of Fejer et al. imply that the ionospheric electron density profile is modified by the induced turbulence. The preconditioned observations at Arecibo and the Tromso observations also appear to require a {open_quotes}disturbed{close_quotes} profile with several percent density fluctuations. With such density modifications postulated the authors conclude the SLT theory is in, at least, qualitative agreement with a large body of observations. Specifically SLT theory predicts, as part of a unified theory, and in distinction to the weak turbulence approximation, at least four unique physical signatures which can be compared to observations: (1) A caviton continuum plus free mode peak in the plasma line power spectrum near reflection altitude for Arecibo conditions. (2) A truncated decay-cascade spectrum at lower altitudes (or densities). (3) A continuous spectrum underlying the decay-cascade spectrum. (4) A zero frequency feature in the ion line power spectrum directly related to caviton dynamics. The authors find that there is sufficient ponderomotive pressure due to the Airy-layered, induced Langmuir turbulence, to modify the electron density profile in a manner consistent with the time behavior of unpreconditioned Arecibo observations. 59 refs., 14 figs.

  13. Para-hydrogen and helium cluster size distributions in free jet expansions based on Smoluchowski theory with kernel scaling

    SciTech Connect

    Kornilov, Oleg; Toennies, J. Peter

    2015-02-21

    The size distribution of para-H{sub 2} (pH{sub 2}) clusters produced in free jet expansions at a source temperature of T{sub 0} = 29.5 K and pressures of P{sub 0} = 0.9–1.96 bars is reported and analyzed according to a cluster growth model based on the Smoluchowski theory with kernel scaling. Good overall agreement is found between the measured and predicted, N{sub k} = A k{sup a} e{sup −bk}, shape of the distribution. The fit yields values for A and b for values of a derived from simple collision models. The small remaining deviations between measured abundances and theory imply a (pH{sub 2}){sub k} magic number cluster of k = 13 as has been observed previously by Raman spectroscopy. The predicted linear dependence of b{sup −(a+1)} on source gas pressure was verified and used to determine the value of the basic effective agglomeration reaction rate constant. A comparison of the corresponding effective growth cross sections σ{sub 11} with results from a similar analysis of He cluster size distributions indicates that the latter are much larger by a factor 6-10. An analysis of the three body recombination rates, the geometric sizes and the fact that the He clusters are liquid independent of their size can explain the larger cross sections found for He.

  14. Current distribution in a three-dimensional IC analyzed by a perturbation method. Part 1: A simple steady state theory

    NASA Technical Reports Server (NTRS)

    Edmonds, Larry D.

    1987-01-01

    The steady state current distribution in a three dimensional integrated circuit is presented. A device physics approach, based on a perturbation method rather than an equivalent lumped circuit approach, is used. The perturbation method allows the various currents to be expressed in terms of elementary solutions which are solutions to very simple boundary value problems. A Simple Steady State Theory is the subtitle because the most obvious limitation of the present version of the analysis is that all depletion region boundary surfaces are treated as equipotential surfaces. This may be an adequate approximation in some applications but it is an obvious weakness in the theory when applied to latched states. Examples that illustrate the use of these analytical methods are not given because they will be presented in detail in the future.

  15. Typical versus averaged overlap distribution in spin glasses: Evidence for droplet scaling theory

    NASA Astrophysics Data System (ADS)

    Monthus, Cécile; Garel, Thomas

    2013-10-01

    We consider the statistical properties over disordered samples (J) of the overlap distribution PJ(q) which plays the role of an order parameter in spin glasses. We show that near zero temperature (i) the typical overlap distribution is exponentially small in the central region of -1distribution PJ(q)¯ is nontypical and dominated by rare anomalous samples. Similar statements hold for the cumulative overlap distribution IJ(q0)≡∫0q0dqPJ(q). These results are derived explicitly for the spherical mean-field model with θ=1/3, ϕ(q)=1-q2, and the random variable v corresponds to the rescaled difference between the two largest eigenvalues of Gaussian orthogonal ensemble random matrices. Then we compare numerically the typical and averaged overlap distributions for the long-ranged one-dimensional Ising spin glass with random couplings decaying as J(r)∝r-σ for various values of the exponent σ, corresponding to various droplet exponents θ(σ), and for the mean-field Sherrington-Kirkpatrick model (corresponding formally to the σ=0 limit of the previous model). Our conclusion is that future studies on spin glasses should measure the typical values of the overlap distribution Ptyp(q) or of the cumulative overlap distribution Ityp(q0)=elnIJ(q0)¯ to obtain clearer conclusions on the nature of the spin-glass phase.

  16. Alfvénic oscillations of the electron distribution function: Linear theory and experimental measurements

    SciTech Connect

    Schroeder, J. W. R. Skiff, F.; Howes, G. G.; Kletzing, C. A.; Carter, T. A.; Dorfman, S.

    2015-12-10

    Wave propagation can be an accurate method for determining material properties. High frequency whistler mode waves (0.7 < ω/|Ω{sub ce}| < 1) in an overdense plasma (ω{sub pe} > |Ω{sub ce}|) are damped primarily by Doppler-shifted electron cyclotron resonance. A kinetic description of whistler mode propagation parallel to the background magnetic field shows that damping is proportional to the parallel electron distribution function. This property enables an experimental determination of the parallel electron distribution function using a measurement of whistler mode wave absorption. The whistler mode wave absorption diagnostic uses this technique on UCLA’s Large Plasma Device (LaPD) to measure the distribution of high energy electrons (5 − 10v{sub te}) with 0.1% precision. The accuracy is limited by systematic effects that need to be considered carefully. Ongoing research uses this diagnostic to investigate the effect of inertial Alfvén waves on the electron distribution function. Results presented here verify experimentally the linear effects of inertial Alfvén waves on the reduced electron distribution function, a necessary step before nonlinear physics can be tested. Ongoing experiments with the whistler mode wave absorption diagnostic are making progress toward the first direct detection of electrons nonlinearly accelerated by inertial Alfvén waves, a process believed to play an important role in auroral generation.

  17. A theory of the cancer age-specific incidence data based on extreme value distributions

    NASA Astrophysics Data System (ADS)

    Soto-Ortiz, Luis; Brody, James P.

    2012-03-01

    The incidence of cancers varies with age, if normalized this is called the age-specific incidence. A mathematical model that describes this variation should provide a better understanding of how cancers develop. We suggest that the age-specific incidence should follow an extreme value distribution, based on three widely accepted assumptions: (1) a tumor develops from a single cell, (2) many potential tumor progenitor cells exist in a tissue, and (3) cancer is diagnosed when the first of these many potential tumor cells develops into a tumor. We tested this by comparing the predicted distribution to the age-specific incidence data for colon and prostate carcinomas collected by the Surveillance, Epidemiology and End Results network of 17 cancer registries. We found that colon carcinoma age-specific incidence data is consistent with an extreme value distribution, while prostate carcinomas age-specific incidence data generally follows the distribution. This model indicates that both colon and prostate carcinomas only occur in a subset of the population (22% for prostate and 13.5% for colon.) Because of their very general nature, extreme value distributions might be applicable to understanding other chronic human diseases.

  18. A physical theory of the living state: application to water and solute distribution.

    PubMed

    Ling, G N

    1988-06-01

    This review begins with a summary of the disproof of the membrane-pump theory and the alternative theory of the living cell, the association-induction (AI) hypothesis. Being alive in the AI hypothesis represents the maintenance of a high (negative) energy-low entropy state in which the two major components K+ and water of the living cell are closely associated with the third major component of the living cells, proteins. K+ is adsorbed singly on beta- and gamma- carboxyl groups and the bulk of cell water in multilayers on the exposed NHCO groups of fully extended polypeptide chains of cell proteins. These adsorptions account for both the constancy of cell K+ and cell water per unit of cell proteins. ATP plays a key role in the maintenance of the cooperatively linked protein-ion-water assembly at the living state by its adsorption on key protein site and exercises the controlling influence through its strong inductive effects. Water polarized in multilayers demonstrates size-dependent exclusion of solutes, e.g., large (hydrated) Na+ is excluded from water in living cells or model systems while smaller urea that fits into the dynamic water structure is not excluded. The confirmation of the polarized multilayer theory of cell water by nuclear magnetic resonance (NMR), dielectric, neutron scattering, and other studies not only reverses the conventional belief of the existence of the cell water as normal liquid water; it also gives a new definition to colloids.

  19. Wigner distribution function and entropy of the damped harmonic oscillator within the theory of the open quantum systems

    NASA Technical Reports Server (NTRS)

    Isar, Aurelian

    1995-01-01

    The harmonic oscillator with dissipation is studied within the framework of the Lindblad theory for open quantum systems. By using the Wang-Uhlenbeck method, the Fokker-Planck equation, obtained from the master equation for the density operator, is solved for the Wigner distribution function, subject to either the Gaussian type or the delta-function type of initial conditions. The obtained Wigner functions are two-dimensional Gaussians with different widths. Then a closed expression for the density operator is extracted. The entropy of the system is subsequently calculated and its temporal behavior shows that this quantity relaxes to its equilibrium value.

  20. Two-dimensional resonances in Coulomb few body system and theory of electron energy and angular distribution

    SciTech Connect

    Ovchinnikov, S.Y.; Macek, J.H. |

    1994-12-31

    The two-dimensional resonances in the problem of two Coulomb centers are discussed. The ab initio calculation of electron energy and angular distributions of saddle-point and S-promotion electrons for ionization in proton-hydrogen atom collisions are presented. The calculation is based on an outgoing wave Sturmian expansion in the frequency domain. It goes beyond the usual Born-Oppenheimer separation of electron and nuclei motions and displays the ``{upsilon}/2`` peak and the continuum cusp, missing in previous theories.

  1. Theory of Distribution Estimation of Hyperparameters in Markov Random Field Models

    NASA Astrophysics Data System (ADS)

    Sakamoto, Hirotaka; Nakanishi-Ohno, Yoshinori; Okada, Masato

    2016-06-01

    We investigated the performance of distribution estimation of hyperparameters in Markov random field models proposed by Nakanishi-Ohno et al., http://doi.org/10.1088/1751-8113/47/4/045001, J. Phys. A 47, 045001 (2014) when used to evaluate the confidence of data. We analytically calculated the configurational average, with respect to data, of the negative logarithm of the posterior distribution, which is called free energy based on an analogy with statistical mechanics. This configurational average of free energy shrinks as the amount of data increases. Our results theoretically confirm the numerical results from that previous study.

  2. Correction for Rhiel's theory for the range estimator of the coefficient of variation for skewed distributions.

    PubMed

    Rhiel, G Steven

    2010-02-01

    In 2007, Rhiel presented a technique to estimate the coefficient of variation from the range when sampling from skewed distributions. To provide an unbiased estimate, a correction factor (a(n)) for the mean was included. Numerical correction factors for a number of skewed distributions were provided. In a follow-up paper, he provided a proof he claimed showed the correction factor was independent of the mean and standard deviation, making the factors useful as these parameters vary; however, that proof did not establish independence. Herein is a proof which establishes the independence.

  3. Risk Assessment of Distribution Network Based on Random set Theory and Sensitivity Analysis

    NASA Astrophysics Data System (ADS)

    Zhang, Sh; Bai, C. X.; Liang, J.; Jiao, L.; Hou, Z.; Liu, B. Zh

    2017-05-01

    Considering the complexity and uncertainty of operating information in distribution network, this paper introduces the use of random set for risk assessment. The proposed method is based on the operating conditions defined in the random set framework to obtain the upper and lower cumulative probability functions of risk indices. Moreover, the sensitivity of risk indices can effectually reflect information about system reliability and operating conditions, and by use of these information the bottlenecks that suppress system reliability can be found. The analysis about a typical radial distribution network shows that the proposed method is reasonable and effective.

  4. THE LEBESGUE-STIELJES INTEGRAL AS APPLIED IN PROBABILITY DISTRIBUTION THEORY

    DTIC Science & Technology

    bounded variation and Borel measureable functions are set forth in the introduction. Chapter 2 is concerned with establishing a one to one correspondence between LebesgueStieljes measures and certain equivalence classes of functions which are monotone non decreasing and continuous on the right. In Chapter 3 the Lebesgue-Stieljes Integral is defined and some of its properties are demonstrated. In Chapter 4 probability distribution function is defined and the notions in Chapters 2 and 3 are used to show that the Lebesgue-Stieljes integral of any probability distribution

  5. Spacecraft Observations and Analytic Theory of Crescent-Shaped Electron Distributions in Asymmetric Magnetic Reconnection

    NASA Astrophysics Data System (ADS)

    Egedal, J.; Le, A.; Daughton, W.; Wetherton, B.; Cassak, P. A.; Chen, L.-J.; Lavraud, B.; Torbert, R. B.; Dorelli, J.; Gershman, D. J.; Avanov, L. A.

    2016-10-01

    Supported by a kinetic simulation, we derive an exclusion energy parameter EX providing a lower kinetic energy bound for an electron to cross from one inflow region to the other during magnetic reconnection. As by a Maxwell demon, only high-energy electrons are permitted to cross the inner reconnection region, setting the electron distribution function observed along the low-density side separatrix during asymmetric reconnection. The analytic model accounts for the two distinct flavors of crescent-shaped electron distributions observed by spacecraft in a thin boundary layer along the low-density separatrix.

  6. Angular distributions of electrons photoemitted from core levels of oriented diatomic molecules: Multiple scattering theory in non-spherical potentials

    SciTech Connect

    Diez Muino, R.; Rolles, D.; Garcia de Abajo, F.J.; Fadley, C.S.; Van Hove, M.A.

    2001-09-06

    We use multiple scattering in non-spherical potentials (MSNSP) to calculate the angular distributions of electrons photoemitted from the 1s-shells of CO and N2 gas-phase molecules with fixed-in-space orientations. For low photoelectron kinetic energies (E<50 eV), as appropriate to certain shape-resonances, the electron scattering must be represented by non-spherical scattering potentials, which are naturally included in our formalism. Our calculations accurately reproduce the experimental angular patterns recently measured by several groups, including those at the shape-resonance energies. The MSNSP theory thus enhances the sensitivity to spatial electronic distribution and dynamics, paving the way toward their determination from experiment.

  7. Self-consistent rate equation theory of cluster size distribution in aggregation phenomena

    NASA Astrophysics Data System (ADS)

    Family, Fereydoon; Popescu, Mihail N.; Amar, Jacques G.

    2002-04-01

    Cluster nucleation and growth by aggregation is the central feature of many physical processes, from polymerization and gelation in polymer science, flocculation and coagulation in aerosol and colloidal chemistry, percolation and coarsening in phase transitions and critical phenomena, agglutination and cell adhesion in biology, to island nucleation and thin-film growth in materials science. Detailed information about the kinetics of aggregation is provided by the time dependent cluster size-distribution, a quantity which can be measured experimentally. While the standard Smoluchowski rate-equation approach has been in general successful in predicting average quantities like the total cluster density, it fails to account for spatial fluctuations and correlations and thus predicts size distributions that are in significant disagreement with both experiments and kinetic Monte Carlo simulations. In this work we outline a new method which takes into account such correlations. We show that by coupling a set of evolution equations for the capture-zone distributions with a set of rate-equations for the island densities one may obtain accurate predictions for the time- and size-dependent rates of monomer capture. In particular, by using this method we obtain excellent results for the capture numbers and island-size distributions in irreversible growth on both one- and two-dimensional substrates.

  8. Air method measurements of apple vessel length distributions with improved apparatus and theory

    Treesearch

    Shabtal Cohen; John Bennink; Mel Tyree

    2003-01-01

    Studies showing that rootstock dwarfing potential is related to plant hydraulic conductance led to the hypothesis that xylem properties are also related. Vessel length distribution and other properties of apple wood from a series of varieties were measured using the 'air method' in order to test this hypothesis. Apparatus was built to measure and monitor...

  9. Distribution Theory for Glass's Estimator of Effect Size and Related Estimators.

    ERIC Educational Resources Information Center

    Hedges, Larry V.

    1981-01-01

    Glass's estimator of effect size, the sample mean difference divided by the sample standard deviation, is studied in the context of an explicit statistical model. The exact distribution of Glass's estimator is obtained and the estimator is shown to have a small sample bias. Alternatives are proposed and discussed. (Author/JKS)

  10. The Size-Distribution and Volume of Earth's Lakes: Theory and Observations

    NASA Astrophysics Data System (ADS)

    Cael, B.; Seekell, D.

    2016-12-01

    Lakes store a small fraction of Earth's water, but have societally and ecologically disproportionate impact, and volume is a key but poorly constrained factor for carbon cycling on landscapes. Additionally, most lacustrine ecosystem patterns and processes scale with lake area. However, estimates of global lake volume have not been updated with new estimates of the number of lakes on Earth over past decades, and descriptions of lake area-distributions are scarce. Empirical results are rarely evaluated relative to theoretical predictions for either. Here we develop expectations for Earth's lake area distribution and area-volume relationship based on models from statistical physics, and evaluate these expectations with data from a global lake census and a series of regional censuses. Lake surface areas ≥8.5 km2 are power-law distributed with a tail exponent and fractal dimension similar to theoretical expectations, while lakes <8.5 km2 are not power-law distributed and exhibit no such fractal behavior; this transition and consistency with predictions is exhibited in an independent regional census. Small lakes deviate from the power-law distribution because smaller lakes are more susceptible to dynamical change and topographic behavior at sub-kilometer scales is not self-similar. Lake mean depths scale with lake area across the entire range of lake area according to theoretical expectations, and across regional studies sampled from diverse environments. Lake basins on Mars exhibit similar scaling and consistency with theoretical predictions. This scaling relationship is utilized to estimate the total volume of Earth's lakes based on lake area data from the global survey. Figure: Composite of Figures 2 and 3 from Cael and Seekell (2016). Some results mentioned in this abstract are published therein; others are presently unpublished.

  11. Limit Distribution Theory for Maximum Likelihood Estimation of a Log-Concave Density.

    PubMed

    Balabdaoui, Fadoua; Rufibach, Kaspar; Wellner, Jon A

    2009-06-01

    We find limiting distributions of the nonparametric maximum likelihood estimator (MLE) of a log-concave density, i.e. a density of the form f(0) = exp varphi(0) where varphi(0) is a concave function on R. Existence, form, characterizations and uniform rates of convergence of the MLE are given by Rufibach (2006) and Dümbgen and Rufibach (2007). The characterization of the log-concave MLE in terms of distribution functions is the same (up to sign) as the characterization of the least squares estimator of a convex density on [0, infinity) as studied by Groeneboom, Jongbloed and Wellner (2001b). We use this connection to show that the limiting distributions of the MLE and its derivative are, under comparable smoothness assumptions, the same (up to sign) as in the convex density estimation problem. In particular, changing the smoothness assumptions of Groeneboom, Jongbloed and Wellner (2001b) slightly by allowing some higher derivatives to vanish at the point of interest, we find that the pointwise limiting distributions depend on the second and third derivatives at 0 of H(k), the "lower invelope" of an integrated Brownian motion process minus a drift term depending on the number of vanishing derivatives of varphi(0) = log f(0) at the point of interest. We also establish the limiting distribution of the resulting estimator of the mode M(f(0)) and establish a new local asymptotic minimax lower bound which shows the optimality of our mode estimator in terms of both rate of convergence and dependence of constants on population values.

  12. Theory of relativistic heat polynomials and one-sided Lévy distributions

    NASA Astrophysics Data System (ADS)

    Dattoli, G.; Górska, K.; Horzela, A.; Penson, K. A.; Sabia, E.

    2017-06-01

    The theory of pseudo-differential operators is a powerful tool to deal with differential equations involving differential operators under the square root sign. These types of equations are pivotal elements to treat problems in anomalous diffusion and in relativistic quantum mechanics. In this paper, we report on new links between fractional diffusion, quantum relativistic equations, and particular families of polynomials, linked to the Bessel polynomials in Carlitz form and playing the role of relativistic heat polynomials. We introduce generalizations of these polynomial families and point out their specific use for the solutions of problems of practical importance.

  13. Assumed strain distributions for a finite strip plate bending element using Mindlin-Reissner plate theory

    NASA Technical Reports Server (NTRS)

    Chulya, Abhisak; Mullen, Robert L.

    1989-01-01

    A linear finite strip plate element based on Mindlin-Reissner plate theory is developed. The analysis is suitable for both thin and thick plates. In the formulation, new transverse shear strains are introduced and assumed constant in each two-node linear strip. The element stiffness matrix is explicitly formulated for efficient computation and computer implementation. Numerical results showing the efficiency and predictive capability of the element for the analysis of plates are presented for different support and loading conditions and a wide range of thicknesses. No sign of shear locking is observed with the newly developed element.

  14. [A method for the medical image registration based on the statistics samples averaging distribution theory].

    PubMed

    Xu, Peng; Yao, Dezhong; Luo, Fen

    2005-08-01

    The registration method based on mutual information is currently a popular technique for the medical image registration, but the computation for the mutual information is complex and the registration speed is slow. In engineering process, a subsampling technique is taken to accelerate the registration speed at the cost of registration accuracy. In this paper a new method based on statistics sample theory is developed, which has both a higher speed and a higher accuracy as compared with the normal subsampling method, and the simulation results confirm the validity of the new method.

  15. The Polarized Multilayer Theory of Cell Water and Other Facets of the Association-Induction Hypothesis Concerning the Distribution of Ions and Other Solutes in Living Cells,

    DTIC Science & Technology

    1983-12-16

    it was believed that asymmetrical ion distri- bution was the result of the impermeability of a cell membrane to all ions [1]. This view evolved into...through the cell membrane with ease. B. The Sodium Pump Theory and its Disproof 1. HIXSORY AND Ad Hoc HATUR OF THE THEORY Dean (7] and Krogh [8] have been...in dealing with solute distribution problems. They see in this modified membrane theory as originally propounded a means of sustaining and explaining

  16. Estimation of variance distribution in three-dimensional reconstruction. I. Theory

    NASA Astrophysics Data System (ADS)

    Liu, Weiping; Frank, Joachim

    1995-12-01

    A theory is developed for estimating the three-dimensional (3-D) variance of a 3-D image reconstructed from projections by weighted backprojection. The theory is applicable for any data-collection schemes that produce partially redundant sampling of the angular space. The particular data collection considered here, the single-exposure random-conical scheme, is used for the reconstruction of macromolecules in electron microscopy. In this context, the purpose of the 3-D variance estimation is to detect and localize the conformational variability, to assess the significance of structural differences between two experimentally related 3-D images, and to assess the significance of local features in a 3-D image. The 3-D variance estimate of each reconstruction voxel is obtained by (i) the comparison of closest points on Fourier sections associated with difference projections, (ii) the comparison of neighbor projections in real space, or (iii) the comparison of projections with reprojections of the reconstruction. Copyright (c) 1995 Optical Society of America

  17. Are galaxy distributions scale invariant? A perspective from dynamical systems theory

    NASA Astrophysics Data System (ADS)

    McCauley, J. L.

    2002-06-01

    Unless there is an evidence for fractal scaling with a single exponent over distances 0.1<=r<=100h-1Mpc, then the widely accepted notion of scale invariance of the correlation integral for 0.1<=r<=10h-1Mpc must be questioned. The attempt to extract a scaling exponent /ν from the correlation integral /n(r) by plotting /log(n(r)) vs. /log(r) is unreliable unless the underlying point set is approximately monofractal. The extraction of a spectrum of generalized dimensions νq from a plot of the correlation integral generating function Gn(q) by a similar procedure is probably an indication that Gn(q) does not scale at all. We explain these assertions after defining the term multifractal, mutually inconsistent definitions having been confused together in the cosmology literature. Part of this confusion is traced to the confusion in interpreting a measure-theoretic formula written down by Hentschel and Procaccia in the dynamical systems theory literature, while other errors follow from confusing together entirely different definitions of multifractal from two different schools of thought. Most important are serious errors in data analysis that follow from taking for granted a largest term approximation that is inevitably advertised in the literature on both fractals and dynamical systems theory.

  18. Predictions of polarized multilayer theory of solute distribution confirmed from a study of the equilibrium distribution in frog muscle of twenty-one nonelectrolytes including five cryoprotectants.

    PubMed

    Ling, G N; Niu, Z; Ochsenfeld, M

    1993-01-01

    We determined the equilibrium distribution of twenty-one nonmetabolized nonelectrolytes in frog muscle cells. In all cases, plots of the equilibrium intracellular concentrations of a solute in the cell water against the external concentrations of the solute yielded straight lines in agreement with the prediction of such a rectilinear plot by the polarized multilayer (PM) theory. The slopes of these straight lines yield the equilibrium distribution coefficients or q-value of that solute. It was shown that, again in agreement with the PM theory, the q-values of fourteen nonelectrolytes vary with the molecular volumes of the nonelectrolytes, obeying the "size rule", i.e., the larger the solute, the lower its q-value. The q-values of the remaining seven nonelectrolytes also decrease with their molecular volumes but on a separate curve. These q-value vs. molecular volume plots (q-v plots) show strong resemblance to similar q-v plots of solutes in dialysis sacs containing proteins and polymers assuming the fully-extended conformation (extrovert models) but no, or only weak, resemblance to q-v plots of solutions containing native globular proteins (introvert models). These findings also support the PM theory, according to which some protein(s) pervasively present in cells are in the fully-extended conformation; and that these fully extended cell protein(s) polarize(s) in multilayers all or virtually all cell water. The relationship between the q-values of the nonelectrolytes and the solutes' respective molecular volume are described by two sets of theoretical curves, calculated from an equation introduced in the preceding paper. Both curves were computed on the basis of the same exclusion intensity (Uvp = 126 cal/mole). This factor measures the extra water-to-water interaction of the polarized water which acts to keep solute out of the cell water in degree according to the size of the solute. The two curves are computed on the basis of two different values of U(s), which

  19. Continuous-Time Discrete-Distribution Theory for Activity-Driven Networks

    NASA Astrophysics Data System (ADS)

    Zino, Lorenzo; Rizzo, Alessandro; Porfiri, Maurizio

    2016-11-01

    Activity-driven networks are a powerful paradigm to study epidemic spreading over time-varying networks. Despite significant advances, most of the current understanding relies on discrete-time computer simulations, in which each node is assigned an activity potential from a continuous distribution. Here, we establish a continuous-time discrete-distribution framework toward an analytical treatment of the epidemic spreading, from its onset to the endemic equilibrium. In the thermodynamic limit, we derive a nonlinear dynamical system to accurately model the epidemic spreading and leverage techniques from the fields of differential inclusions and adaptive estimation to inform short- and long-term predictions. We demonstrate our framework through the analysis of two real-world case studies, exemplifying different physical phenomena and time scales.

  20. Continuous-Time Discrete-Distribution Theory for Activity-Driven Networks.

    PubMed

    Zino, Lorenzo; Rizzo, Alessandro; Porfiri, Maurizio

    2016-11-25

    Activity-driven networks are a powerful paradigm to study epidemic spreading over time-varying networks. Despite significant advances, most of the current understanding relies on discrete-time computer simulations, in which each node is assigned an activity potential from a continuous distribution. Here, we establish a continuous-time discrete-distribution framework toward an analytical treatment of the epidemic spreading, from its onset to the endemic equilibrium. In the thermodynamic limit, we derive a nonlinear dynamical system to accurately model the epidemic spreading and leverage techniques from the fields of differential inclusions and adaptive estimation to inform short- and long-term predictions. We demonstrate our framework through the analysis of two real-world case studies, exemplifying different physical phenomena and time scales.

  1. Applicability of colloid filtration theory in size-distributed, reduced porosity, granular media in the absence of energy barriers.

    PubMed

    Pazmino, Eddy F; Ma, Huilian; Johnson, William P

    2011-12-15

    The vast majority of colloid transport experiments use granular porous media with narrow size distribution to facilitate comparison with colloid filtration theory, which represents porous media with a single collector size. In this work we examine retention of colloids ranging in size from 0.21 to 9.1 μm in diameter, in columns packed with uniform and size-distributed borosilicate glass bead porous media with porosity ranging from 0.38 to 0.28. Conditions were favorable to attachment (absent a significant energy barrier). The goal was to determine the applicability of colloid filtration theory to colloid retention in these media. We also directly observed deposition at the pore scale in packed flow cells. The pore domain was characterized via high resolution computerized X-ray micro tomography (HRXMT). The flow field was examined using Lattice-Boltzmann flow simulation methods (LBM). The influence of preferential flow paths on colloid retention in the lowest porosity media was accounted for by correcting the fluid velocity. Straining in pore throats too small to pass was not a significant contributor to colloid retention despite colloid-to-collector size ratios up to 0.05. Mechanistic simulations via the Ma-Pedel-Fife-Johnson correlation equation (MPFJ) for colloid filtration predicted the experimentally observed trends in deposition with porosity when a number-based mean grain size was used.

  2. Application of wavelet theory to power distribution systems for fault detection

    SciTech Connect

    Momoh, J.; Rizy, D.T.

    1996-03-01

    In this paper an investigation of the wavelet transform as a means of creating a feature extractor for Artificial Neural Network (ANN) training is presented. The study includes a teresstrial-based 3 phase delta power distribution system. Faults were injected into the system and data was obtained from experimentation. Graphical representations of the feature extractors obtained in the time domain, the frequency domain and the wavelet domain are presented to ascertain the superiority of the wavelet ``reform feature extractor.

  3. Development of molecular closures for the reference interaction site model theory with application to square-well and Lennard-Jones homonuclear diatomics.

    PubMed

    Munaò, Gianmarco; Costa, Dino; Caccamo, Carlo

    2016-10-19

    Inspired by significant improvements obtained for the performances of the polymer reference interaction site model (PRISM) theory of the fluid phase when coupled with 'molecular closures' (Schweizer and Yethiraj 1993 J. Chem. Phys. 98 9053), we exploit a matrix generalization of this concept, suitable for the more general RISM framework. We report a preliminary test of the formalism, as applied to prototype square-well homonuclear diatomics. As for the structure, comparison with Monte Carlo shows that molecular closures are slightly more predictive than their 'atomic' counterparts, and thermodynamic properties are equally accurate. We also devise an application of molecular closures to models interacting via continuous, soft-core potentials, by using well established prescriptions in liquid state perturbation theories. In the case of Lennard-Jones dimers, our scheme definitely improves over the atomic one, providing semi-quantitative structural results, and quite good estimates of internal energy, pressure and phase coexistence. Our finding paves the way to a systematic employment of molecular closures within the RISM framework to be applied to more complex systems, such as molecules constituted by several non-equivalent interaction sites.

  4. Development of molecular closures for the reference interaction site model theory with application to square-well and Lennard-Jones homonuclear diatomics

    NASA Astrophysics Data System (ADS)

    Munaò, Gianmarco; Costa, Dino; Caccamo, Carlo

    2016-10-01

    Inspired by significant improvements obtained for the performances of the polymer reference interaction site model (PRISM) theory of the fluid phase when coupled with ‘molecular closures’ (Schweizer and Yethiraj 1993 J. Chem. Phys. 98 9053), we exploit a matrix generalization of this concept, suitable for the more general RISM framework. We report a preliminary test of the formalism, as applied to prototype square-well homonuclear diatomics. As for the structure, comparison with Monte Carlo shows that molecular closures are slightly more predictive than their ‘atomic’ counterparts, and thermodynamic properties are equally accurate. We also devise an application of molecular closures to models interacting via continuous, soft-core potentials, by using well established prescriptions in liquid state perturbation theories. In the case of Lennard-Jones dimers, our scheme definitely improves over the atomic one, providing semi-quantitative structural results, and quite good estimates of internal energy, pressure and phase coexistence. Our finding paves the way to a systematic employment of molecular closures within the RISM framework to be applied to more complex systems, such as molecules constituted by several non-equivalent interaction sites.

  5. An equal force theory for network models of soft materials with arbitrary molecular weight distribution

    NASA Astrophysics Data System (ADS)

    Verron, E.; Gros, A.

    2017-09-01

    Most network models for soft materials, e.g. elastomers and gels, are dedicated to idealized materials: all chains admit the same number of Kuhn segments. Nevertheless, such standard models are not appropriate for materials involving multiple networks, and some specific constitutive equations devoted to these materials have been derived in the last few years. In nearly all cases, idealized networks of different chain lengths are assembled following an equal strain assumption; only few papers adopt an equal stress assumption, although some authors argue that such hypothesis would reflect the equilibrium of the different networks in contact. In this work, a full-network model with an arbitrary chain length distribution is derived by considering that chains of different lengths satisfy the equal force assumption in each direction of the unit sphere. The derivation is restricted to non-Gaussian freely jointed chains and to affine deformation of the sphere. Firstly, after a proper definition of the undeformed configuration of the network, we demonstrate that the equal force assumption leads to the equality of a normalized stretch in chains of different lengths. Secondly, we establish that the network with chain length distribution behaves as an idealized full-network of which both chain length and density of are provided by the chain length distribution. This approach is finally illustrated with two examples: the derivation of a new expression for the Young modulus of bimodal interpenetrated polymer networks, and the prediction of the change in fluorescence during deformation of mechanochemically responsive elastomers.

  6. Distribution of Schmidt-like eigenvalues for Gaussian ensembles of the random matrix theory

    NASA Astrophysics Data System (ADS)

    Pato, Mauricio P.; Oshanin, Gleb

    2013-03-01

    We study the probability distribution function P(β)n(w) of the Schmidt-like random variable w = x21/(∑j = 1nx2j/n), where xj, (j = 1, 2, …, n), are unordered eigenvalues of a given n × n β-Gaussian random matrix, β being the Dyson symmetry index. This variable, by definition, can be considered as a measure of how any individual (randomly chosen) eigenvalue deviates from the arithmetic mean value of all eigenvalues of a given random matrix, and its distribution is calculated with respect to the ensemble of such β-Gaussian random matrices. We show that in the asymptotic limit n → ∞ and for arbitrary β the distribution P(β)n(w) converges to the Marčenko-Pastur form, i.e. is defined as P_{n}^{( \\beta )}(w) \\sim \\sqrt{(4 - w)/w} for w ∈ [0, 4] and equals zero outside of the support, despite the fact that formally w is defined on the interval [0, n]. Furthermore, for Gaussian unitary ensembles (β = 2) we present exact explicit expressions for P(β = 2)n(w) which are valid for arbitrary n and analyse their behaviour.

  7. Muscle diffraction theory. Relationship between diffraction subpeaks and discrete sarcomere length distributions.

    PubMed Central

    Judy, M M; Summerour, V; LeConey, T; Roa, R L; Templeton, G H

    1982-01-01

    A theoretical discussion is presented that describes the diffraction on monochromatic light by a three-dimensional sarcomere array having the following properties. The basic repetitive diffracting unit is the sarcomere. The contiguous arrangement of physically attached serial sarcomeres in the myofibril is contained within the model so that relative position of sarcomeres depend upon the lengths of intervening ones. Sarcomere length is described by a distribution function. This function may be discrete or continuous and contain one or more subpopulations. Two arrangements of sarcomeres are considered: (a) when sarcomeres of different lengths are arranged randomly in myofibrils the amplitude and width of mth order (m greater than or equal to 1) peaks and associated secondary diffraction maxima decrease and increase monotonically, respectively, as the standard deviation of the length distribution increases. No subpeaks are present regardless of the number of subpopulations within the distribution function. This behavior is shown to follow from the dependence of sarcomere position on the length of intervening sarcomeres. (b) When sarcomeres belonging to the same length subpopulation are arranged in serial contiguous fashion to form domains and more than one length subpopulation is present, then mth order diffraction peaks split to form subpeaks. The theoretical basis for this behavior is developed for the first time and may explain the subpeaks evident in diffraction patterns from cardiac and skeletal muscle. PMID:7059651

  8. The complete two-loop integrated jet thrust distribution in soft-collinear effective theory

    SciTech Connect

    von Manteuffel, Andreas; Schabinger, Robert M.; Zhu, Hua Xing

    2014-03-01

    In this work, we complete the calculation of the soft part of the two-loop integrated jet thrust distribution in e+e- annihilation. This jet mass observable is based on the thrust cone jet algorithm, which involves a veto scale for out-of-jet radiation. The previously uncomputed part of our result depends in a complicated way on the jet cone size, r, and at intermediate stages of the calculation we actually encounter a new class of multiple polylogarithms. We employ an extension of the coproduct calculus to systematically exploit functional relations and represent our results concisely. In contrast to the individual contributions, the sum of all global terms can be expressed in terms of classical polylogarithms. Our explicit two-loop calculation enables us to clarify the small r picture discussed in earlier work. In particular, we show that the resummation of the logarithms of r that appear in the previously uncomputed part of the two-loop integrated jet thrust distribution is inextricably linked to the resummation of the non-global logarithms. Furthermore, we find that the logarithms of r which cannot be absorbed into the non-global logarithms in the way advocated in earlier work have coefficients fixed by the two-loop cusp anomalous dimension. We also show that in many cases one can straightforwardly predict potentially large logarithmic contributions to the integrated jet thrust distribution at L loops by making use of analogous contributions to the simpler integrated hemisphere soft function.

  9. The distribution of partial melt in a granitic system: The application of liquid phase sintering theory

    NASA Astrophysics Data System (ADS)

    Jurewicz, Stephen R.; Watson, E. Bruce

    1985-05-01

    Two series of experiments, four crystallization and four partial melting, were performed at 1000°C and 10 kilobars in the quartz-alkali feldspar-granitic melt system in order to determine the equilibrium melt distribution and textural adjustment processes. The melt distribution in both types of experiments was characterized by melt residing at grain edge intersections and in a few large pools scattered throughout the sample. Wetting angle measurements from both sets of experiments gave values of 44, 49, and 59 degrees for the feldspar/feldspar, feldspar/quartz, and quartz/quartz wetting angles, respectively. Interparticle welding, a process consistent with the measured wetting angles, resulted in the formation of a skeleton of solid grains with very few unattached grains in any sample. Analysis of wetting angle distributions indicates that the longest duration experiments closely approached textural equilibrium and that the distributions of observed wetting angles from both sets of experiments were nearly identical. Measurement of quartz grain sizes from the 2, 4, 7, and 14-day crystallization experiments revealed: 1) a probable cube root of time dependence for the quartz growth rate; 2) a decrease in the number of quartz grains per square micron with increasing time; 3) a normalized distribution of grain sizes that appeared stationary in time. These results were shown to be consistent with the processes observed during the liquid phase sintering of ceramic materials and suggest that identical processes may occur in natural partially-molten systems. Finally, it was shown that interfacial energy considerations lead to a model of interparticle welding (clustering) in which it is discovered that there is an equilibrium melt fraction stable along grain edges of a partially-molten crystalline aggregate. This melt fraction may be greater, equal to, or less than the equilibrium fraction of melt dictated by the pressure, temperature, and chemical potential conditions. If

  10. Estimation of migration-time and mobility distributions in organelle capillary electrophoresis with statistical-overlap theory.

    PubMed

    Davis, Joe M; Arriaga, Edgar A

    2010-01-01

    The separation of organelles by capillary electrophoresis (CE) produces large numbers of narrow peaks, which commonly are assumed to originate from single particles. In this paper, we show this is not always true. Here, we use established methods to partition simulated and real organelle CEs into regions of constant peak density and then use statistical-overlap theory to calculate the number of peaks (single particles) in each region. The only required measurements are the number of observed peaks (maxima) and peak standard deviation in the regions and the durations of the regions. Theory is developed for the precision of the estimated peak number and the threshold saturation above which the calculation is not advisable due to fluctuation of peak numbers. Theory shows that the relative precision is good when the saturation lies between 0.2 and 1.0 and is optimal when the saturation is slightly greater than 0.5. It also shows the threshold saturation depends on the peak standard deviation divided by the region's duration. The accuracy and precision of peak numbers estimated in different regions of organelle CEs are verified by computer simulations having both constant and nonuniform peak densities. The estimates are accurate to 6%. The estimated peak numbers in different regions are used to calculate migration-time and electrophoretic-mobility distributions. These distributions are less biased by peak overlap than ones determined by counting maxima and provide more correct measures of the organelle properties. The procedure is applied to a mitochondrial CE, in which over 20% of peaks are hidden by peak overlap.

  11. Investigation of the stress distribution around a mode 1 crack with a novel strain gradient theory

    NASA Astrophysics Data System (ADS)

    Lederer, M.; Khatibi, G.

    2017-01-01

    Stress concentrations at the tip of a sharp crack have extensively been investigated in the past century. According to the calculations of Inglis, the stress ahead of a mode 1 crack shows the characteristics of a singularity. This solution is exact in the framework of linear elastic fracture mechanics (LEFM). From the viewpoint of multiscale modelling, however, it is evident that the stress at the tip of a stable crack cannot be infinite, because the strengths of atomic bonds are finite. In order to prevent the problem of this singularity, a new version of strain gradient elasticity is employed here. This theory is implemented in the commercial FEM code ABAQUS through user subroutine UEL. Convergence of the model is proved through consecutive mesh refinement. In consequence, the stresses ahead of a mode 1 crack become finite. Furthermore, the model predicts a size effect in the sense “smaller is stronger”.

  12. Control of a Flexible Space Antenna: A Finite Dimensional Perspective Based on Distributed Parameter Theory

    NASA Technical Reports Server (NTRS)

    Mingori, D. L.; Gibson, J. S.; Blelloch, P.; Adamian, A.

    1985-01-01

    The methods presented are based on results from infinite dimensional control theory, but they can be described and used in a finite dimensional context. This blend leads to an approach which employs powerful ideas on convergence, and is also quite practical for systems of realistic complexity. Appropriate reduced order models are generated simultaneously with the development of the compensator. The required models change as a function of changes in the performance demanded, sensor and actuator location, inherent damping, disturbances, etc. Thus they are driven by the control and estimation problems at hand. The compensators which emerge are very close to the ideal compensators which would be obtained with a very large order model. However, some simplification is frequently possible. The method of balanced realizations was found to be effective for this purpose.

  13. Particle distribution functions in modulation theory. [for cosmic rays in solar wind

    NASA Technical Reports Server (NTRS)

    Forman, M. A.; Fisk, L. A.; Axford, W. I.

    1974-01-01

    Development of a simple formulation of the cosmic ray modulation problem which involves the use of the omnidirectional part of the distribution function in phase space, and the magnitude of the momentum or the rigidity. It is shown that, by employing the proposed formulation, the Compton-Getting factor is greatly simplified, and the well-known force-field equation is reduced to a one-dimensional Vlasov equation. In addition, another Vlasov equation can be written for the very low energy galactic particles which are convected by the solar wind.

  14. The self-preserving size distribution theory. I. Effects of the Knudsen number on aerosol agglomerate growth.

    PubMed

    Dekkers, Petrus J; Friedlander, Sheldon K

    2002-04-15

    Gas-phase synthesis of fine solid particles leads to fractal-like structures whose transport and light scattering properties differ from those of their spherical counterparts. Self-preserving size distribution theory provides a useful methodology for analyzing the asymptotic behavior of such systems. Apparent inconsistencies in previous treatments of the self-preserving size distributions in the free molecule regime are resolved. Integro-differential equations for fractal-like particles in the continuum and near continuum regimes are derived and used to calculate the self-preserving and quasi-self-preserving size distributions for agglomerates formed by Brownian coagulation. The results for the limiting case (the continuum regime) were compared with the results of other authors. For these cases the finite difference method was in good in agreement with previous calculations in the continuum regime. A new analysis of aerosol agglomeration for the entire Knudsen number range was developed and compared with a monodisperse model; Higher agglomeration rates were found for lower fractal dimensions, as expected from previous studies. Effects of fractal dimension, pressure, volume loading and temperature on agglomerate growth were investigated. The agglomeration rate can be reduced by decreasing volumetric loading or by increasing the pressure. In laminar flow, an increase in pressure can be used to control particle growth and polydispersity. For D(f)=2, an increase in pressure from 1 to 4 bar reduces the collision radius by about 30%. Varying the temperature has a much smaller effect on agglomerate coagulation.

  15. Correlation of 3D volumetric positioning errors and temperature distributions: theory and measurement

    NASA Astrophysics Data System (ADS)

    Svoboda, O.; Bach, P.; Yang, J.; Wang, C.

    2006-11-01

    In a real machine shop environment and under various spindle loads, the machine thermal expansion may cause large 3D volumetric positioning errors. With an intelligent controller, it is possible to compensate these errors provide that the relations between the 3D volumetric positioning errors and the temperature distribution were measured. A laser vector measurement technique developed by Optodyne was used for a quick measurement of 3D volumetric positioning errors of a CNC machining center under various spindle loads, machine movement and ambient conditions. Correlation calculations were used to determine the key temperatures and the various positioning errors. Preliminary results showed that large machine temperature changes caused somewhat small straightness error changes but large squareness error changes. Using the measured position errors, several error maps could be generated. Compensation tables at an actual thermal state can be interpolated to achieve higher accuracy at various thermal loadings.

  16. Reference hypernetted chain theory for ferrofluid bilayer: distribution functions compared with Monte Carlo.

    PubMed

    Polyakov, Evgeny A; Vorontsov-Velyaminov, Pavel N

    2014-08-28

    Properties of ferrofluid bilayer (modeled as a system of two planar layers separated by a distance h and each layer carrying a soft sphere dipolar liquid) are calculated in the framework of inhomogeneous Ornstein-Zernike equations with reference hypernetted chain closure (RHNC). The bridge functions are taken from a soft sphere (1/r(12)) reference system in the pressure-consistent closure approximation. In order to make the RHNC problem tractable, the angular dependence of the correlation functions is expanded into special orthogonal polynomials according to Lado. The resulting equations are solved using the Newton-GRMES algorithm as implemented in the public-domain solver NITSOL. Orientational densities and pair distribution functions of dipoles are compared with Monte Carlo simulation results. A numerical algorithm for the Fourier-Hankel transform of any positive integer order on a uniform grid is presented.

  17. Fission fragment charge and mass distributions in 239Pu(n ,f ) in the adiabatic nuclear energy density functional theory

    NASA Astrophysics Data System (ADS)

    Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

    2016-05-01

    Background: Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. Purpose: In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear density functional theory (DFT). Methods: Our theoretical framework is the nuclear energy density functional (EDF) method, where large-amplitude collective motion is treated adiabatically by using the time-dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). In practice, the TDGCM is implemented in two steps. First, a series of constrained EDF calculations map the configuration and potential-energy landscape of the fissioning system for a small set of collective variables (in this work, the axial quadrupole and octupole moments of the nucleus). Then, nuclear dynamics is modeled by propagating a collective wave packet on the potential-energy surface. Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. Results: We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in two-dimensional collective spaces. Theory and experiment agree typically within two mass units for the position of the asymmetric peak. As expected, calculations are sensitive to the structure of the initial state and the prescription for the collective inertia. We emphasize that results are also sensitive to the continuity of the collective landscape near scission. Conclusions: Our analysis confirms

  18. Prediction of equilibrium distributions of isotopologues for methane, ethane and propane using density functional theory

    NASA Astrophysics Data System (ADS)

    Piasecki, Alison; Sessions, Alex; Peterson, Brian; Eiler, John

    2016-10-01

    Many previous studies have examined abundances of deuterium (D) and 13C within small organic molecules. Recent advances in analytical instrumentation add the abilities to measure site-specific and multiply substituted isotopologues of natural organics. Here we perform first-principles calculations of the equilibrium distributions of 13C and D in the volatile alkanes (including both single and multiple substitutions), as a guide to the interpretation of current measurements and as a basis for anticipating isotope effects that might be examined with future analytical techniques. The models we present illustrate several common themes of the isotopic structures of the small alkanes, including; temperature dependent enrichment of clumped isotope species, with amplitudes in the order D-D > 13C-D > 13C-13C; similarity in strength of such clumped isotope effects between different molecules (e.g., 13C-D clumping is ∼5‰ enriched at 300 K in methane, ethane and propane); a ∼10× contrast between the amplitudes of stronger adjacent substitution of two heavy isotopes vs. weaker non-adjacent substitution; temperature-dependent site-specific fractionation of D and 13C into interior positions of molecules relative to terminal methyl groups; and a relatively simple additive effect to the overall amplitude of enrichment when clumped and site specific effects combine in the same isotopologue. We suggest that the most promising tools suggested by our results are isotopic thermometers based on site-specific distribution of deuterium, which exhibits strong (∼100‰), highly temperature dependent fractionation between methyl groups and methylene carbon positions in propane (and likely other larger n-alkanes).

  19. Application of statistical distribution theory to launch-on-time for space construction logistic support

    NASA Technical Reports Server (NTRS)

    Morgenthaler, George W.

    1989-01-01

    The ability to launch-on-time and to send payloads into space has progressed dramatically since the days of the earliest missile and space programs. Causes for delay during launch, i.e., unplanned 'holds', are attributable to several sources: weather, range activities, vehicle conditions, human performance, etc. Recent developments in space program, particularly the need for highly reliable logistic support of space construction and the subsequent planned operation of space stations, large unmanned space structures, lunar and Mars bases, and the necessity of providing 'guaranteed' commercial launches have placed increased emphasis on understanding and mastering every aspect of launch vehicle operations. The Center of Space Construction has acquired historical launch vehicle data and is applying these data to the analysis of space launch vehicle logistic support of space construction. This analysis will include development of a better understanding of launch-on-time capability and simulation of required support systems for vehicle assembly and launch which are necessary to support national space program construction schedules. In this paper, the author presents actual launch data on unscheduled 'hold' distributions of various launch vehicles. The data have been supplied by industrial associate companies of the Center for Space Construction. The paper seeks to determine suitable probability models which describe these historical data and that can be used for several purposes such as: inputs to broader simulations of launch vehicle logistic space construction support processes and the determination of which launch operations sources cause the majority of the unscheduled 'holds', and hence to suggest changes which might improve launch-on-time. In particular, the paper investigates the ability of a compound distribution probability model to fit actual data, versus alternative models, and recommends the most productive avenues for future statistical work.

  20. Application of statistical distribution theory to launch-on-time for space construction logistic support

    NASA Technical Reports Server (NTRS)

    Morgenthaler, George W.

    1989-01-01

    The ability to launch-on-time and to send payloads into space has progressed dramatically since the days of the earliest missile and space programs. Causes for delay during launch, i.e., unplanned 'holds', are attributable to several sources: weather, range activities, vehicle conditions, human performance, etc. Recent developments in space program, particularly the need for highly reliable logistic support of space construction and the subsequent planned operation of space stations, large unmanned space structures, lunar and Mars bases, and the necessity of providing 'guaranteed' commercial launches have placed increased emphasis on understanding and mastering every aspect of launch vehicle operations. The Center of Space Construction has acquired historical launch vehicle data and is applying these data to the analysis of space launch vehicle logistic support of space construction. This analysis will include development of a better understanding of launch-on-time capability and simulation of required support systems for vehicle assembly and launch which are necessary to support national space program construction schedules. In this paper, the author presents actual launch data on unscheduled 'hold' distributions of various launch vehicles. The data have been supplied by industrial associate companies of the Center for Space Construction. The paper seeks to determine suitable probability models which describe these historical data and that can be used for several purposes such as: inputs to broader simulations of launch vehicle logistic space construction support processes and the determination of which launch operations sources cause the majority of the unscheduled 'holds', and hence to suggest changes which might improve launch-on-time. In particular, the paper investigates the ability of a compound distribution probability model to fit actual data, versus alternative models, and recommends the most productive avenues for future statistical work.

  1. Distribution

    Treesearch

    John R. Jones

    1985-01-01

    Quaking aspen is the most widely distributed native North American tree species (Little 1971, Sargent 1890). It grows in a great diversity of regions, environments, and communities (Harshberger 1911). Only one deciduous tree species in the world, the closely related Eurasian aspen (Populus tremula), has a wider range (Weigle and Frothingham 1911)....

  2. Distributions.

    ERIC Educational Resources Information Center

    Bowers, Wayne A.

    This monograph was written for the Conference of the New Instructional Materials in Physics, held at the University of Washington in summer, 1965. It is intended for students who have had an introductory college physics course. It seeks to provide an introduction to the idea of distributions in general, and to some aspects of the subject in…

  3. Theories of Simplification and Scaling of Spatially Distributed Processes. Chapter 12

    NASA Technical Reports Server (NTRS)

    Levin, Simon A.; Pacala, Stephen W.

    1997-01-01

    The problem of scaling is at the heart of ecological theory, the essence of understanding and of the development of a predictive capability. The description of any system depends on the spatial, temporal, and organizational perspective chosen; hence it is essential to understand not only how patterns and dynamics vary with scale, but also how patterns at one scale are manifestations of processes operating at other scales. Evolution has shaped the characteristics of species in ways that result in scale displacement: Each species experiences the environment at its own unique set of spatial and temporal scales and interfaces the biota through unique assemblages of phenotypes. In this way, coexistence becomes possible, and biodiversity is enhanced. By averaging over space, time, and biological interactions, a genotype filters variation at fine scales and selects the arena in which it will face the vicissitudes of nature. Variation at finer scales is then noise, of minor importance to the survival and dynamics of the species, and consequently of minor importance in any attempt at description. In attempting to model ecological interactions in space, contributors throughout this book have struggled with a trade-off between simplification and "realistic" complexity and detail. Although the challenge of simplification is widely recognized in ecology, less appreciated is the intertwining of scaling questions and scaling laws with the process of simplification. In the context of this chapter simplification will in general mean the use of spatial or ensemble means and low-order moments to capture more detailed interactions by integrating over given areas. In this way, one can derive descriptions of the system at different spatial scales, which provides the essentials for the extraction of scaling laws by examination of how system properties vary with scale.

  4. Theory of potential distributions in abrupt heterojunction crystalline semiconductor devices: Treatment of Schottky barriers and rectifiers

    NASA Astrophysics Data System (ADS)

    Mohammad, S. Noor

    1988-03-01

    A theoretical method for potential distribution in abrupt heterojunctions (HJs) made of uniformly doped degenerate semiconductors has been developed. The method reduces automatically to that in HJs from nondegenerate semiconductors in the limits of low carrier concentrations. For the development of the method the rigid band approximation of degenerate semiconductors has been considered to be valid. The transport equations of Marshak and Van Vliet [Solid-State Electron. 21, 417 (1978)] and an analytical approximation for the Fermi-Dirac integral of order half by the present author [Solid-State Electron. 30, 713 (1987)] have been employed for the formulation. The average of the scattered experimental data for band-gap narrowing of n-Si, n-Ge, p-GaAs, and n-InP have been fitted to the same form as that for the Fermi-Dirac integral of order 1/2 to ease this formulation. Local electrostatic field and local electrostatic potentials obtained from the formulation reduce to those of Chatterjee and Marshak [Solid-State Electron. 24, 1111 (1981)], Cserveny [Int. J. Electron. 25, 65 (1968)], and Kroemer [J. Appl. Phys. 52, 873 (1981)] under special conditions. It is noted that band-gap narrowing and consideration of Fermi-Dirac statistics represent opposite effects for effective intrinsic carrier concentration and local electrostatic field. At some critical concentration belonging to the degenerate limit of a semiconductor, these two effects cancel the influence of each other on effective intrinsic carrier concentration of the semiconductor and on transition region properties of an HJ. Below this critical concentration, band-gap narrowing rather than a consideration of Fermi-Dirac statistics dominantly influences the device properties. However, above this critical concentration, consideration of Fermi-Dirac statistics dominates over the other. Applications of electrostatic field and electrostatic potential to isotype and anisotype HJs have been discussed. On the basis of

  5. Comparing ligo merger rate observations with theory: distribution of star-forming conditions

    SciTech Connect

    Belczynski, Kryzysztof; Kopparapu, R; O' Shaughnessy, R

    2008-01-01

    Within the next decade, ground based gravitational wave detectors are in principle capable of determining the compact object merger rate per unit volume of the local universe to better than 20% with more than 30 detections. Though these measurements can constrain our models of stellar, binary, and cluster evolution in the nearby present-day and ancient universe, we argue that the universe is sufficiently heterogeneous (in age and metallicity distribution at least) and that merger rates predicted by these models can be sufficiently sensitive to those heterogeneities so that a fair comparison of models per unit similar star forming mass necessarily introduces at least an additional 30%--50% systematic error into any constraints on compact binary evolution models. Without adding new electromagnetic constraints on massive binary evolution or relying on more information from each merger (e.g. , binary masses and spins), as few as the {approx_equal}5 merger detections could exhaust the information available in a naive comparison to merger rate predictions. As a concrete example immediately relevant to analysis of initial and enhanced LIGO results, we use a nearby-universe catalog to demonstrate that no one tracer of stellar content can be consistently used to constrain merger rates without introducing a systematic error of order 0(30%) at 90% confidence (depending on the type of binary involved). For example, though binary black holes typically take many Gyr to merge, binary neutron stars often merge rapidly; different tracers of stellar content are required for these two types. More generally, we argue that theoretical binary evolution can depend sufficiently sensitively on star-forming conditions -- even assuming no uncertainty in binary evolution model -- that the distribution of star forming conditions must be incorporated to reduce the systematic error in merger rate predictions below roughly 40%. We emphasize that the degree of sensitivity to star

  6. Interplay between theory and experiment for fission-fragment angular distributions from nuclei near the limits of stability

    NASA Astrophysics Data System (ADS)

    Freifelder, R.; Prakash, M.; Alexander, John M.

    1986-02-01

    We examine the application of transition-state theory for fission-fragment angular distributions to composite nuclei near the limits of stability. The possible roles of saddle-point and scission-point configurations are explored. For many heavy-ion reactions that involve large angular momenta, the observed anisotropies are between the predictions of the saddle-point and scisson-point models. Empirical correlations are shown between the effective moments of inertia and the spin and {Z 2}/{A} of the compound nucleus. These correlations provide evidence for a class of transition-state nuclei intermediate between saddle- and scission-point configurations. An important indication of these patterns is that the speed of collective deformation toward fission may well be slow enough to allow for statistical equilibrium in the tilting mode even for configurations well beyond the saddle point.

  7. Kinetic theory of phase space plateaux in a non-thermal energetic particle distribution

    SciTech Connect

    Eriksson, F. Nyqvist, R. M.; Lilley, M. K.

    2015-09-15

    The transformation of kinetically unstable plasma eigenmodes into hole-clump pairs with temporally evolving carrier frequencies was recently attributed to the emergence of an intermediate stage in the mode evolution cycle, that of an unmodulated plateau in the phase space distribution of fast particles. The role of the plateau as the hole-clump breeding ground is further substantiated in this article via consideration of its linear and nonlinear stability in the presence of fast particle collisions and sources, which are known to affect the production rates and subsequent frequency sweeping of holes and clumps. In particular, collisional relaxation, as mediated by e.g. velocity space diffusion or even simple Krook-type collisions, is found to inhibit hole-clump generation and detachment from the plateau, as it should. On the other hand, slowing down of the fast particles turns out to have an asymmetrically destabilizing/stabilizing effect, which explains the well-known result that collisional drag enhances holes and their sweeping rates but suppresses clumps. It is further demonstrated that relaxation of the plateau edge gradients has only a minor quantitative effect and does not change the plateau stability qualitatively, unless the edge region extends far into the plateau shelf and the corresponding Landau pole needs to be taken into account.

  8. Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory

    NASA Astrophysics Data System (ADS)

    Frandsen, Benjamin A.; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

    2016-05-01

    We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ˜1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

  9. Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

    DOE PAGES

    Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine; ...

    2016-05-11

    Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

  10. The van Hove distribution function for brownian hard spheres: dynamical test particle theory and computer simulations for bulk dynamics.

    PubMed

    Hopkins, Paul; Fortini, Andrea; Archer, Andrew J; Schmidt, Matthias

    2010-12-14

    We describe a test particle approach based on dynamical density functional theory (DDFT) for studying the correlated time evolution of the particles that constitute a fluid. Our theory provides a means of calculating the van Hove distribution function by treating its self and distinct parts as the two components of a binary fluid mixture, with the "self " component having only one particle, the "distinct" component consisting of all the other particles, and using DDFT to calculate the time evolution of the density profiles for the two components. We apply this approach to a bulk fluid of Brownian hard spheres and compare to results for the van Hove function and the intermediate scattering function from Brownian dynamics computer simulations. We find good agreement at low and intermediate densities using the very simple Ramakrishnan-Yussouff [Phys. Rev. B 19, 2775 (1979)] approximation for the excess free energy functional. Since the DDFT is based on the equilibrium Helmholtz free energy functional, we can probe a free energy landscape that underlies the dynamics. Within the mean-field approximation we find that as the particle density increases, this landscape develops a minimum, while an exact treatment of a model confined situation shows that for an ergodic fluid this landscape should be monotonic. We discuss possible implications for slow, glassy, and arrested dynamics at high densities.

  11. Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules.

    PubMed

    Huggins, David J

    2012-11-21

    The structures of biomolecules and the strengths of association between them depend critically on interactions with water molecules. Thus, understanding these interactions is a prerequisite for understanding the structure and function of all biomolecules. Inhomogeneous fluid solvation theory provides a framework to derive thermodynamic properties of individual water molecules from a statistical mechanical analysis. In this work, two biomolecules are analysed to probe the distribution and thermodynamics of surrounding water molecules. The great majority of hydration sites are predicted to contribute favourably to the total free energy with respect to bulk water, though hydration sites close to non-polar regions of the solute do not contribute significantly. Analysis of a biomolecule with a positively and negatively charged functional group predicts that a charged species perturbs the free energy of water molecules to a distance of approximately 6.0 Å. Interestingly, short simulations are found to provide converged predictions if samples are taken with sufficient frequency, a finding that has the potential to significantly reduce the required computational cost of such analysis. In addition, the predicted thermodynamic properties of hydration sites with the potential for direct hydrogen bonding interactions are found to disagree significantly for two different water models. This study provides important information on how inhomogeneous fluid solvation theory can be employed to understand the structures and intermolecular interactions of biomolecules.

  12. On the theory of ps and sub-ps laser pulse interaction with metals. II. Spatial temperature distribution

    NASA Astrophysics Data System (ADS)

    Hüttner, Bernd; Rohr, Gernot C.

    1998-04-01

    The interaction of short laser pulses with metals is described in terms of a new model involving a generalised nonlocal heat flow in time. The resulting system of coupled differential equations contains additional terms that originate in the thermal inertia of the electron subsystem. They are connected to the time derivative of both the laser intensity and the coupling of the electrons to the phonons. After briefly discussing the importance of the coefficient of heat exchange and of the different contributions to its main parts, the electron-phonon coupling and the average of the squared phonon frequencies, we present snap-shot-like calculations of the spatial temperature distribution along the z-axis for Al, Au, Pb and Nb for different intensities but fixed pulse duration τL=250 fs. In addition, the electron and phonon temperatures inside a thin Au film are studied in detail. Our results are compared to those arising from a standard two temperature model (TTM) and those of the conventional theory. While the traditional theory becomes invalid in most cases at least in the ps-range the differences between our approach and the TTM become the more pronounced the smaller the coefficient of heat exchange.

  13. A unifying theory of synaptic long-term plasticity based on a sparse distribution of synaptic strength

    PubMed Central

    Krieg, Daniel; Triesch, Jochen

    2014-01-01

    Long-term synaptic plasticity is fundamental to learning and network function. It has been studied under various induction protocols and depends on firing rates, membrane voltage, and precise timing of action potentials. These protocols show different facets of a common underlying mechanism but they are mostly modeled as distinct phenomena. Here, we show that all of these different dependencies can be explained from a single computational principle. The objective is a sparse distribution of excitatory synaptic strength, which may help to reduce metabolic costs associated with synaptic transmission. Based on this objective we derive a stochastic gradient ascent learning rule which is of differential-Hebbian type. It is formulated in biophysical quantities and can be related to current mechanistic theories of synaptic plasticity. The learning rule accounts for experimental findings from all major induction protocols and explains a classic phenomenon of metaplasticity. Furthermore, our model predicts the existence of metaplasticity for spike-timing-dependent plasticity Thus, we provide a theory of long-term synaptic plasticity that unifies different induction protocols and provides a connection between functional and mechanistic levels of description. PMID:24624080

  14. Fertility, income distribution, and economic growth: theory and cross-country evidence.

    PubMed

    Galor, O; Zang, H

    1997-05-01

    The authors perform discriminatory, empirical tests of a theoretical model that predicts that family size adversely affects output per capita and nonsteady state growth rates. Neoclassical models posit that adverse output and nonsteady growth rates are affected by labor force growth (LFG) or population growth (PG). This study tests whether family size (FS) will be more significant than LFG or PG in explaining differences in economic growth (EG) rates across countries during 1960-88. A proxy variable for the public education system was used to separate government interventions on human capital formation from market forces. Data were obtained for 73 countries, which exclude centrally planned economies, oil-producing countries, and those with less than 1 million population. The empirical test is run with 58-country, 45-country, and 96-country samples to test for robustness and reliability. The empirical test supports the theoretical model. It demonstrates that equal distribution of income and smaller FS enhance EG. With income inequality, the effect of FS was significant, and the effect of the LFG rate or PG rate was insignificant. With a given FS, LFG was positively correlated with EG. A reduction of the net fertility rate by one point would increase the worker output growth rate by 0.25%, and the differences in growth rates between high- and low-fertility countries would be 1%. An increase in the income share of the bottom 60% would increase the growth rate of worker output by about 1%. Higher investments in public or private education would be conducive to growth.

  15. X-ray-absorption spectroscopy and n-body distribution functions in condensed matter. I. Theory

    NASA Astrophysics Data System (ADS)

    Filipponi, Adriano; di Cicco, Andrea; Natoli, Calogero Renzo

    1995-12-01

    The general theoretical framework underlying the GNXAS multiple-scattering (MS) data-analysis method for x-ray absorption spectroscopy (XAS) is presented. The main approximations leading to the reduction of the many-body process in that of a photoelectron scattering in an effective potential are summarized. The methods available to expand the extended x-ray-absorption fine-structure χ(k) into physically meaningful terms are described. In particular, emphasis is given to the definition of the irreducible n-body signals γ(n) that can be calculated directly by means of linear combinations of continued fractions, or by using their respective multiple-scattering series. It is found that even for an infinite system the expansion of the χ(k) signal in terms of γ(n) has a better convergence rate than the MS series. Simple expressions for performing the configurational averages of the structural signals in the presence of thermal and structural disorder are derived. These can be used for the structural analysis of molecular, crystalline, or moderately disordered systems. It is shown that in the case of highly disordered systems the expansion in terms of the γ(n) signals is the natural framework for the interpretation of the XAS signal. General equations for the ensemble-averaged χ(k) signal as a function of a series of integrals over the n-body n>~2 distribution functions gn are provided and the possible use of advanced strategies for the inversion of the structural information is suggested.

  16. Unveiling the species-rank abundance distribution by generalizing the Good-Turing sample coverage theory.

    PubMed

    Chao, Anne; Hsieh, T C; Chazdon, Robin L; Colwell, Robert K; Gotelli, Nicholas J

    2015-05-01

    Based on a sample of individuals, we focus on inferring the vector of species relative abundance of an entire assemblage and propose a novel estimator of the complete species-rank abundance distribution (RAD). Nearly all previous estimators of the RAD use the conventional "plug-in" estimator Pi (sample relative abundance) of the true relative abundance pi of species i. Because most biodiversity samples are incomplete, the plug-in estimators are applied only to the subset of species that are detected in the sample. Using the concept of sample coverage and its generalization, we propose a new statistical framework to estimate the complete RAD by separately adjusting the sample relative abundances for the set of species detected in the sample and estimating the relative abundances for the set of species undetected in the sample but inferred to be present in the assemblage. We first show that P, is a positively biased estimator of pi for species detected in the sample, and that the degree of bias increases with increasing relative rarity of each species. We next derive a method to adjust the sample relative abundance to reduce the positive bias inherent in j. The adjustment method provides a nonparametric resolution to the longstanding challenge of characterizing the relationship between the true relative abundance in the entire assemblage and the observed relative abundance in a sample. Finally, we propose a method to estimate the true relative abundances of the undetected species based on a lower bound of the number of undetected species. We then combine the adjusted RAD for the detected species and the estimated RAD for the undetected species to obtain the complete RAD estimator. Simulation results show that the proposed RAD curve can unveil the true RAD and is more accurate than the empirical RAD. We also extend our method to incidence data. Our formulas and estimators are illustrated using empirical data sets from surveys of forest spiders (for abundance data) and

  17. Pion production via proton synchrotron radiation in strong magnetic fields in relativistic field theory: Scaling relations and angular distributions

    DOE PAGES

    Maruyama, Tomoyuki; Cheoun, Myung-Ki; Kajino, Toshitaka; ...

    2016-03-26

    We study pion production by proton synchrotron radiation in the presence of a strong magnetic field when the Landau numbers of the initial and final protons are n(i, f) similar to 10(4)-10(5). We find in our relativistic field theory calculations that the pion decay width depends only on the field strength parameter which previously was only conjectured based upon semi-classical arguments. Moreover, we also find new results that the decay width satisfies a robust scaling relation, and that the polar angular distribution of emitted pion momenta is very narrow and can be easily obtained. This scaling implies that one canmore » infer the decay width in more realistic magnetic fields of 10(15) G, where n(i, f) similar to 10(12)-10(13), from the results for n(i, f) similar to 10(4)-10(5). The resultant pion intensity and angular distributions for realistic magnetic field strengths are presented and their physical implications discussed. (C) 2016 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). Funded by SCOAP(3).« less

  18. Could refuge theory and rivers acting as barriers explain the genetic variability distribution in the Atlantic Forest?

    PubMed

    Cazé, Ana Luiza R; Mäder, Geraldo; Nunes, Teonildes S; Queiroz, Luciano P; de Oliveira, Guilherme; Diniz-Filho, José Alexandre F; Bonatto, Sandro L; Freitas, Loreta B

    2016-08-01

    The Atlantic Forest is one of the most species-rich ecoregions in the world. The historical origins of this richness and the evolutionary processes that produced diversification and promoted speciation in this ecosystem remain poorly understood. In this context, focusing on Passiflora contracta, an endemic species from the Atlantic Forest distributed exclusively at sea level along forest edges, this study aimed to characterize the patterns of genetic variability and explore two hypotheses that attempt to explain the possible causes of the genetic diversity in this region: the refuge and riverine barrier theories. We employed Bayesian methods combined with niche modeling to identify genetically homogeneous groups, to determine the diversification age, and identify long-term climate stability areas to species survival. The analyses were performed using molecular markers from nuclear and plastid genomes, with samples collected throughout the entire geographic distribution of the species, and comparisons with congeners species. The results indicated that populations were genetically structured and provided evidence of demographic stability. The molecular markers indicated the existence of a clear structure and the presence of five homogeneous groups. Interestingly, the separation of the groups coincides with the geographical locations of local rivers, corroborating the hypothesis of rivers acting as barriers to gene flow in this species. The highest levels of genetic diversity and the areas identified as having long-term climate stability were found in the same region reported for other species as a possible refuge area during the climatic changes of the Quaternary. Copyright © 2016 Elsevier Inc. All rights reserved.

  19. Multidisciplinary design optimisation of a recurve bow based on applications of the autogenetic design theory and distributed computing

    NASA Astrophysics Data System (ADS)

    Fritzsche, Matthias; Kittel, Konstantin; Blankenburg, Alexander; Vajna, Sándor

    2012-08-01

    The focus of this paper is to present a method of multidisciplinary design optimisation based on the autogenetic design theory (ADT) that provides methods, which are partially implemented in the optimisation software described here. The main thesis of the ADT is that biological evolution and the process of developing products are mainly similar, i.e. procedures from biological evolution can be transferred into product development. In order to fulfil requirements and boundary conditions of any kind (that may change at any time), both biological evolution and product development look for appropriate solution possibilities in a certain area, and try to optimise those that are actually promising by varying parameters and combinations of these solutions. As the time necessary for multidisciplinary design optimisations is a critical aspect in product development, ways to distribute the optimisation process with the effective use of unused calculating capacity, can reduce the optimisation time drastically. Finally, a practical example shows how ADT methods and distributed optimising are applied to improve a product.

  20. Pion production via proton synchrotron radiation in strong magnetic fields in relativistic field theory: Scaling relations and angular distributions

    SciTech Connect

    Maruyama, Tomoyuki; Cheoun, Myung-Ki; Kajino, Toshitaka; Mathews, Grant J.

    2016-03-26

    We study pion production by proton synchrotron radiation in the presence of a strong magnetic field when the Landau numbers of the initial and final protons are n(i, f) similar to 10(4)-10(5). We find in our relativistic field theory calculations that the pion decay width depends only on the field strength parameter which previously was only conjectured based upon semi-classical arguments. Moreover, we also find new results that the decay width satisfies a robust scaling relation, and that the polar angular distribution of emitted pion momenta is very narrow and can be easily obtained. This scaling implies that one can infer the decay width in more realistic magnetic fields of 10(15) G, where n(i, f) similar to 10(12)-10(13), from the results for n(i, f) similar to 10(4)-10(5). The resultant pion intensity and angular distributions for realistic magnetic field strengths are presented and their physical implications discussed. (C) 2016 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). Funded by SCOAP(3).

  1. Effective medium theory based analytical models for the potential and field distributions in arrays of nanoscale junctions

    NASA Astrophysics Data System (ADS)

    Gurugubelli, Vijaya Kumar; Karmalkar, Shreepad

    2017-07-01

    Recently, we developed an Effective Medium Theory (EMT) for the Space-Charge Region electrostatics of Schottky and p-n junctions in arrays of nanofilms (NFs), nanowires, and nanotubes in a dielectric ambient and gave formulas for their junction depletion width and screening length characterizing the space-charge tail. In the present work, we develop this EMT further and derive simple formulas for the potential and field distributions in the semiconductor and dielectric media of the array. The formulas derived are validated with numerical simulations. It is shown that the potential and field distributions perpendicular to the junction plane in the array correspond to those in a bulk junction with an effective semiconductor medium, whose permittivity and doping are their weighted averages over the cross-sectional areas of the semiconductor and dielectric; the shapes of the cross-sections are immaterial. We also analyze a single NF junction, treating it as a limiting case of an array, and obtain the following key results. For negligible film thickness, the depletion width depends linearly on applied voltage and inverse of doping; the peak electric field depends linearly on doping and inverse of ambient permittivity and varies very gradually with applied voltage. These features of a thin film junction are remarkably different from the bulk junction, wherein the depletion width and peak field have a square-root dependence on applied voltage.

  2. Distribution of the largest aftershocks in branching models of triggered seismicity: theory of the universal Båth law.

    PubMed

    Saichev, A; Sornette, D

    2005-05-01

    Using the epidemic-type aftershock sequence (ETAS) branching model of triggered seismicity, we apply the formalism of generating probability functions to calculate exactly the average difference between the magnitude of a mainshock and the magnitude of its largest aftershock over all generations. This average magnitude difference is found empirically to be independent of the mainshock magnitude and equal to 1.2, a universal behavior known as Båth's law. Our theory shows that Båth's law holds only sufficiently close to the critical regime of the ETAS branching process. Allowing for error bars +/- 0.1 for Båth's constant value around 1.2, our exact analytical treatment of Båth's law provides new constraints on the productivity exponent alpha and the branching ratio n: 0.9 approximately < alpha < or =1. We propose a method for measuring alpha based on the predicted renormalization of the Gutenberg-Richter distribution of the magnitudes of the largest aftershock. We also introduce the "second Båth law for foreshocks:" the probability that a main earthquake turns out to be the foreshock does not depend on its magnitude rho.

  3. Program in C for studying characteristic properties of two-body interactions in the framework of spectral distribution theory

    NASA Astrophysics Data System (ADS)

    Launey, K. D.; Sarbadhicary, S.; Dytrych, T.; Draayer, J. P.

    2014-01-01

    We present a program in C that employs spectral distribution theory for studies of characteristic properties of a many-particle quantum-mechanical system and the underlying few-body interaction. In particular, the program focuses on two-body nuclear interactions given in a JT-coupled harmonic oscillator basis and calculates correlation coefficients, a measure of similarity of any two interactions, as well as Hilbert-Schmidt norms specifying interaction strengths. An important feature of the program is its ability to identify the monopole part (centroid) of a 2-body interaction, as well as its 'density-dependent' one-body and two-body part, thereby providing key information on the evolution of shell gaps and binding energies for larger nuclear systems. As additional features, we provide statistical measures for 'density-dependent' interactions, as well as a mechanism to express an interaction in terms of two other interactions. This, in turn, allows one to identify, e.g., established features of the nuclear interaction (such as pairing correlations) within a general Hamiltonian. The program handles the radial degeneracy for 'density-dependent' one-body interactions and together with an efficient linked list data structure, facilitates studies of nuclear interactions in large model spaces that go beyond valence-shell applications.

  4. A note on the relationship between the quadratic mean stand diameter and harmonic mean basal area under size-biased distribution theory

    Treesearch

    Jeffrey H. Gove

    2003-01-01

    This note seeks to extend the utility of size-biased distribution theory as applied to forestry through two relationships regarding the quadratic mean stand diameter. First, the quadratic mean stand diameter's relationship to the harmonic mean basal area for horizontal point sampling, which has been known algebraically from early on, is proved under size-biased...

  5. Adaptation of the Theodorsen theory to the representation of an airfoil as a combination of a lifting line and a thickness distribution

    NASA Technical Reports Server (NTRS)

    Barger, R. L.

    1975-01-01

    The theory provides a direct method for resolving an airfoil into a lifting line and a thickness distribution as well as a means of synthesizing thickness and lift components into a resultant airfoil and computing its aerodynamic characteristics. Specific applications of the technique are discussed.

  6. Mg++ and K+ Distribution in Frog Muscle and Egg: A Disproof of the Donnan Theory of Membrane Equilibrium Applied to the Living Cells,

    DTIC Science & Technology

    1979-01-01

    ELECTE! Mg++ and K+ Distribution in Frog Muscle and Egg: B A Disproof of the Donnan Theory of Membrane B Equilibrium Applied to the Living Cells GILBERT...19107 J ABSTRACT 1. We studied the equilibrium distribution of Mg** in the form of chlo- ride and pulfate at two temperatures (5* and 25°C) in frog ...vicinity of 90 jmoles/g/ fresh muscle cells. 4. We observed a similar rectilinear distribution of Mg** in frog ovarian eggs. As in muscle tissues, no major

  7. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein-Zernike self-consistent field approach

    NASA Astrophysics Data System (ADS)

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-07-01

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl- + CH3Cl → ClCH3 + Cl-) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

  8. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.

    PubMed

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-07-07

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl(-) + CH3Cl → ClCH3 + Cl(-)) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

  9. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

    SciTech Connect

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-07-07

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S{sub N}2 reaction (Cl{sup −} + CH{sub 3}Cl → ClCH{sub 3} + Cl{sup −}) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

  10. Inferring changes in water cycle dynamics of intensively managed landscapes via the theory of time-variant travel time distributions

    NASA Astrophysics Data System (ADS)

    Danesh-Yazdi, Mohammad; Foufoula-Georgiou, Efi; Karwan, Diana L.; Botter, Gianluca

    2016-10-01

    Climatic trends and anthropogenic changes in land cover and land use are impacting the hydrology and water quality of streams at the field, watershed, and regional scales in complex ways. In poorly drained agricultural landscapes, subsurface drainage systems have been successful in increasing crop productivity by removing excess soil moisture. However, their hydroecological consequences are still debated in view of the observed increased concentrations of nitrate, phosphorus, and pesticides in many streams, as well as altered runoff volumes and timing. In this study, we employ the recently developed theory of time-variant travel time distributions within the StorAge Selection function framework to quantify changes in water cycle dynamics resulting from the combined climate and land use changes. Our results from analysis of a subbasin in the Minnesota River Basin indicate a significant decrease in the mean travel time of water in the shallow subsurface layer during the growing season under current conditions compared to the pre-1970s conditions. We also find highly damped year-to-year fluctuations in the mean travel time, which we attribute to the "homogenization" of the hydrologic response due to artificial drainage. The dependence of the mean travel time on the spatial heterogeneity of some soil characteristics as well as on the basin scale is further explored via numerical experiments. Simulations indicate that the mean travel time is independent of scale for spatial scales larger than approximately 200 km2, suggesting that hydrologic data from larger basins may be used to infer the average of smaller-scale-driven changes in water cycle dynamics.

  11. 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.

  12. Comment on Pisarenko et al., "Characterization of the Tail of the Distribution of Earthquake Magnitudes by Combining the GEV and GPD Descriptions of Extreme Value Theory"

    NASA Astrophysics Data System (ADS)

    Raschke, Mathias

    2016-02-01

    In this short note, I comment on the research of Pisarenko et al. (Pure Appl. Geophys 171:1599-1624, 2014) regarding the extreme value theory and statistics in the case of earthquake magnitudes. The link between the generalized extreme value distribution (GEVD) as an asymptotic model for the block maxima of a random variable and the generalized Pareto distribution (GPD) as a model for the peaks over threshold (POT) of the same random variable is presented more clearly. Inappropriately, Pisarenko et al. (Pure Appl. Geophys 171:1599-1624, 2014) have neglected to note that the approximations by GEVD and GPD work only asymptotically in most cases. This is particularly the case with truncated exponential distribution (TED), a popular distribution model for earthquake magnitudes. I explain why the classical models and methods of the extreme value theory and statistics do not work well for truncated exponential distributions. Consequently, these classical methods should be used for the estimation of the upper bound magnitude and corresponding parameters. Furthermore, I comment on various issues of statistical inference in Pisarenko et al. and propose alternatives. I argue why GPD and GEVD would work for various types of stochastic earthquake processes in time, and not only for the homogeneous (stationary) Poisson process as assumed by Pisarenko et al. (Pure Appl. Geophys 171:1599-1624, 2014). The crucial point of earthquake magnitudes is the poor convergence of their tail distribution to the GPD, and not the earthquake process over time.

  13. Comparison of theory and in situ observations for electron and ion distributions in the near wake of the Explorer 31 and AE-C satellites

    NASA Technical Reports Server (NTRS)

    Samir, U.; Fontheim, E. G.

    1981-01-01

    Measurements of electron density, plasma potential, and mean ion mass from the Explorer 31 satellite, and measurements of ion current, plasma potential, and ion composition from the Atmosphere Explorer C satellite were used in a comparative study with Parker's theory regarding the charged particle distribution in the near wake of an ionospheric satellite (1976). It is shown that theory and experiment agree fairly well in the angle-of-attack range between 90 and 135 deg. In the maximum rarefaction zone (between 145 and 180 deg), however, the theoretical model overestimates the measured ion depletion by several orders of magnitude. A comparison between theory and the Explorer 31 electron measurements shows that the theory again overestimates the electron depletion. These discrepancies are mainly due to the use of a steady-state theory and a single ion equation (using a mean ion mass). Improved agreement between theory and experiment can be obtained by the use of the time-dependent Vlasov-Poisson equations with separate equations for the various ion species.

  14. A Meta-Analysis of Distributed Leadership from 2002 to 2013: Theory Development, Empirical Evidence and Future Research Focus

    ERIC Educational Resources Information Center

    Tian, Meng; Risku, Mika; Collin, Kaija

    2016-01-01

    This article provides a meta-analysis of research conducted on distributed leadership from 2002 to 2013. It continues the review of distributed leadership commissioned by the English National College for School Leadership (NCSL) ("Distributed Leadership: A Desk Study," Bennett et al., 2003), which identified two gaps in the research…

  15. A Meta-Analysis of Distributed Leadership from 2002 to 2013: Theory Development, Empirical Evidence and Future Research Focus

    ERIC Educational Resources Information Center

    Tian, Meng; Risku, Mika; Collin, Kaija

    2016-01-01

    This article provides a meta-analysis of research conducted on distributed leadership from 2002 to 2013. It continues the review of distributed leadership commissioned by the English National College for School Leadership (NCSL) ("Distributed Leadership: A Desk Study," Bennett et al., 2003), which identified two gaps in the research…

  16. Product Distributions for Distributed Optimization. Chapter 1

    NASA Technical Reports Server (NTRS)

    Bieniawski, Stefan R.; Wolpert, David H.

    2004-01-01

    With connections to bounded rational game theory, information theory and statistical mechanics, Product Distribution (PD) theory provides a new framework for performing distributed optimization. Furthermore, PD theory extends and formalizes Collective Intelligence, thus connecting distributed optimization to distributed Reinforcement Learning (FU). This paper provides an overview of PD theory and details an algorithm for performing optimization derived from it. The approach is demonstrated on two unconstrained optimization problems, one with discrete variables and one with continuous variables. To highlight the connections between PD theory and distributed FU, the results are compared with those obtained using distributed reinforcement learning inspired optimization approaches. The inter-relationship of the techniques is discussed.

  17. Orientation-dependent effects in Oort's theory of comet origin. II - Anisotropies in the distribution of long-period comet orbits.

    NASA Technical Reports Server (NTRS)

    Joss, P. C.

    1973-01-01

    The statistical significance of anisotropies in the distribution of orbital orientations among the long-period and nearly parabolic comets is evaluated. It is suggested that these anisotropies are not the result of observational selection effects. A numerical model for the distribution of orbital orientations is constructed, based on Oort's theory of comet origin and the assumption that the observed anisotropies are caused by multiple planetary perturbations over the course of many perihelion passages. The model, which is restricted to comets with perihelion distances less than 0.3 AU, does not predict any significant anisotropies.

  18. Bayesian analysis of systems with random chemical composition: renormalization-group approach to Dirichlet distributions and the statistical theory of dilution.

    PubMed

    Vlad, Marcel Ovidiu; Tsuchiya, Masa; Oefner, Peter; Ross, John

    2002-01-01

    We investigate the statistical properties of systems with random chemical composition and try to obtain a theoretical derivation of the self-similar Dirichlet distribution, which is used empirically in molecular biology, environmental chemistry, and geochemistry. We consider a system made up of many chemical species and assume that the statistical distribution of the abundance of each chemical species in the system is the result of a succession of a variable number of random dilution events, which can be described by using the renormalization-group theory. A Bayesian approach is used for evaluating the probability density of the chemical composition of the system in terms of the probability densities of the abundances of the different chemical species. We show that for large cascades of dilution events, the probability density of the composition vector of the system is given by a self-similar probability density of the Dirichlet type. We also give an alternative formal derivation for the Dirichlet law based on the maximum entropy approach, by assuming that the average values of the chemical potentials of different species, expressed in terms of molar fractions, are constant. Although the maximum entropy approach leads formally to the Dirichlet distribution, it does not clarify the physical origin of the Dirichlet statistics and has serious limitations. The random theory of dilution provides a physical picture for the emergence of Dirichlet statistics and makes it possible to investigate its validity range. We discuss the implications of our theory in molecular biology, geochemistry, and environmental science.

  19. Probability Theory

    NASA Astrophysics Data System (ADS)

    Jaynes, E. T.; Bretthorst, G. Larry

    2003-04-01

    Foreword; Preface; Part I. Principles and Elementary Applications: 1. Plausible reasoning; 2. The quantitative rules; 3. Elementary sampling theory; 4. Elementary hypothesis testing; 5. Queer uses for probability theory; 6. Elementary parameter estimation; 7. The central, Gaussian or normal distribution; 8. Sufficiency, ancillarity, and all that; 9. Repetitive experiments, probability and frequency; 10. Physics of 'random experiments'; Part II. Advanced Applications: 11. Discrete prior probabilities, the entropy principle; 12. Ignorance priors and transformation groups; 13. Decision theory: historical background; 14. Simple applications of decision theory; 15. Paradoxes of probability theory; 16. Orthodox methods: historical background; 17. Principles and pathology of orthodox statistics; 18. The Ap distribution and rule of succession; 19. Physical measurements; 20. Model comparison; 21. Outliers and robustness; 22. Introduction to communication theory; References; Appendix A. Other approaches to probability theory; Appendix B. Mathematical formalities and style; Appendix C. Convolutions and cumulants.

  20. Ion distributions, exclusion coefficients, and separation factors of electrolytes in a charged cylindrical nanopore: A partially perturbative density functional theory study

    NASA Astrophysics Data System (ADS)

    Peng, Bo; Yu, Yang-Xin

    2009-10-01

    The structural and thermodynamic properties for charge symmetric and asymmetric electrolytes as well as mixed electrolyte system inside a charged cylindrical nanopore are investigated using a partially perturbative density functional theory. The electrolytes are treated in the restricted primitive model and the internal surface of the cylindrical nanopore is considered to have a uniform charge density. The proposed theory is directly applicable to the arbitrary mixed electrolyte solution containing ions with the equal diameter and different valences. Large amount of simulation data for ion density distributions, separation factors, and exclusion coefficients are used to determine the range of validity of the partially perturbative density functional theory for monovalent and multivalent counterion systems. The proposed theory is found to be in good agreement with the simulations for both mono- and multivalent counterion systems. In contrast, the classical Poisson-Boltzmann equation only provides reasonable descriptions of monovalent counterion system at low bulk density, and is qualitatively and quantitatively wrong in the prediction for the multivalent counterion systems due to its neglect of the strong interionic correlations in these systems. The proposed density functional theory has also been applied to an electrolyte absorbed into a pore that is a model of the filter of a physiological calcium channel.

  1. A Matter of Low Self-Control? Exploring Differences Between Child Pornography Possessors and Child Pornography Producers/Distributers Using Self-Control Theory.

    PubMed

    Clevenger, Shelly L; Navarro, Jordana N; Jasinski, Jana L

    2016-09-01

    This study examined the demographic and background characteristic differences between those arrested for child pornography (CP) possession (only), or CP production/distribution, or an attempted or completed sexual exploitation of a minor (SEM) that involved the Internet in some capacity within the context of self-control theory using data from the second wave of the National Juvenile Online Victimization Study (N-JOV2). Results indicate few demographic similarities, which thereby suggest these are largely heterogeneous groupings of individuals. Results also indicate CP producers/distributers engaged in a greater number of behaviors indicative of low self-control compared with CP possessors. Specifically, offenders arrested for CP production/distribution were more likely to have (a) had problems with drugs/alcohol at the time of the crime and (b) been previously violent. In contrast, the only indicator of low self-control that reached statistical significance for CP possessors was the previous use of violence. Moreover, in contrast to CP producers/distributers, full-time employment and marital status may be important factors to consider in the likelihood of arrest for CP possessors, which is congruent with the tenets of self-control theory.

  2. Relationships between the distribution of O atoms on partially oxidized metal (Al, Ag, Cu, Ti, Zr, Hf) surfaces and the adsorption energy: A density-functional theory study

    NASA Astrophysics Data System (ADS)

    Houska, J.; Kozak, T.

    2017-06-01

    We investigate the oxidation of selected metal (Al, Ag, Cu, Ti, Zr, and Hf) surfaces by the density functional theory. We go through a wide range of (233 per metal) distributions of O atoms on a partially oxidized metal surface. First, we focus on the qualitative information whether the preferred distribution of O atoms is heterogeneous (stoichiometric oxide + metal) or homogeneous (substoichiometric oxide). We find that the former is energetically preferred, e.g., for Al, while the latter is energetically preferred, e.g., for Ti, Zr, and Hf. Second, we provide the quantitative values of adsorption energies corresponding to the energetically preferred O atom distributions for various partial coverages of various metals by O. Third, we discuss and show an example of implications of the aforementioned findings for the understanding and simulations of sputtering.

  3. A comparison of the experimental subsonic pressure distributions about several bodies of revolution with pressure distributions computed by means of the linearized theory

    NASA Technical Reports Server (NTRS)

    Matthews, Clarence W

    1953-01-01

    An analysis is made of the effects of compressibility on the pressure coefficients about several bodies of revolution by comparing experimentally determined pressure coefficients with corresponding pressure coefficients calculated by the use of the linearized equations of compressible flow. The results show that the theoretical methods predict the subsonic pressure-coefficient changes over the central part of the body but do not predict the pressure-coefficient changes near the nose. Extrapolation of the linearized subsonic theory into the mixed subsonic-supersonic flow region fails to predict a rearward movement of the negative pressure-coefficient peak which occurs after the critical stream Mach number has been attained. Two equations developed from a consideration of the subsonic compressible flow about a prolate spheroid are shown to predict, approximately, the change with Mach number of the subsonic pressure coefficients for regular bodies of revolution of fineness ratio 6 or greater.

  4. The Development of a Distributive Interactive Computing Model in Consumer Economics, Utilizing Jerome S. Bruner's Theory of Instruction.

    ERIC Educational Resources Information Center

    Morrison, James L.

    A computerized delivery system in consumer economics developed at the University of Delaware uses the PLATO system to provide a basis for analyzing consumer behavior in the marketplace. The 16 sequential lessons, part of the Consumer in the Marketplace Series (CMS), demonstrate consumer economic theory in layman's terms and are structured to focus…

  5. Fission fragment charge and mass distributions in 239Pu(n, f ) in the adiabatic nuclear energy density functional theory

    DOE PAGES

    Regnier, D.; Dubray, N.; Schunck, N.; ...

    2016-05-13

    Here, accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics.

  6. Effect of a Nonplanar Melt-Solid Interface On Lateral Compositional Distribution During Unidirectional Solidification of a Binary Alloy with a Constant Growth Velocity V. Pt. 1; Theory

    NASA Technical Reports Server (NTRS)

    Wang, Jai-Ching; Watring, D.; Lehoczky. S. L.; Su, C. H.; Gillies, D.; Szofran, F.; Sha, Y. G.; Sha, Y. G.

    1999-01-01

    Infrared detected materials, such as Hg(1-x)Cd(x)Te, Hg(1-x)Zn(x)Te have energy gaps almost linearly proportional to their composition. Due to the wide separation of liquidus and solidus curves of their phase diagram, there are compositional segregation in both of the axial and radial directions of these crystals grown in the Bridgman system unidirectionally with constant growth rate. It is important to understand the mechanisms, which affect lateral segregation such that large radially uniform composition crystal can be produced. Following Coriel, etc's treatment, we have developed a theory to study the effect of a curved melt-solid interface shape on lateral composition distribution. The model is considered to be a cylindrical system with azimuthal symmetry and a curved melt-solid interface shape which can be expressed as a linear combination of a series of Bessell's functions. The results show that melt-solid interface shape has a dominant effect on the lateral composition distribution of these systems. For small values of beta, the solute concentration at the melt-solid interface scales linearly with interface shape with a proportional constant of the produce of beta and (1 -k), where beta = VR/D, with V as growth velocity, R as the sample radius, D as the diffusion constant and k as the distribution constant. A detailed theory will be presented. A computer code has been developed and simulations have been performed and compared with experimental results. These will be published in another paper.

  7. Effect of a Nonplanar Melt-Solid Interface on Lateral Compositional Distribution during Unidirectional Solidification of a Binary Alloy with a Constant Growth Velocity V. Part 1; Theory

    NASA Technical Reports Server (NTRS)

    Wang, Jai-Ching; Watring, Dale A.; Lehoczky, Sandor L.; Su, Ching-Hua; Gillies, Don; Szofran, Frank

    1999-01-01

    Infrared detector materials, such as Hg(1-x)Cd(x)Te, Hg(1-x)Zn(x)Te have energy gaps almost linearly proportional to its composition. Due to the wide separation of liquidus and solidus curves of their phase diagram, there are compositional segregations in both of axial and radial directions of these crystals grown in the Bridgman system unidirectionally with constant growth rate. It is important to understand the mechanisms which affect lateral segregation such that large uniform radial composition crystal is possible. Following Coriell, etc's treatment, we have developed a theory to study the effect of a curved melt-solid interface shape on the lateral composition distribution. The system is considered to be cylindrical system with azimuthal symmetric with a curved melt-solid interface shape which can be expressed as a linear combination of a series of Bessell's functions. The results show that melt-solid interface shape has a dominate effect on lateral composition distribution of these systems. For small values of b, the solute concentration at the melt-solid interface scales linearly with interface shape with a proportional constant of the product of b and (1 - k), where b = VR/D, with V as growth velocity, R as sample radius, D as diffusion constant and k as distribution constant. A detailed theory will be presented. A computer code has been developed and simulations have been performed and compared with experimental results. These will be published in another paper.

  8. Effect of a Nonplanar Melt-Solid Interface on Lateral Compositional Distribution during Unidirectional Solidification of a Binary Alloy with a Constant Growth Velocity V. Part 1; Theory

    NASA Technical Reports Server (NTRS)

    Wang, Jai-Ching; Watring, Dale A.; Lehoczky, Sandor L.; Su, Ching-Hua; Gillies, Don; Szofran, Frank

    1999-01-01

    Infrared detector materials, such as Hg(1-x)Cd(x)Te, Hg(1-x)Zn(x)Te have energy gaps almost linearly proportional to its composition. Due to the wide separation of liquidus and solidus curves of their phase diagram, there are compositional segregations in both of axial and radial directions of these crystals grown in the Bridgman system unidirectionally with constant growth rate. It is important to understand the mechanisms which affect lateral segregation such that large uniform radial composition crystal is possible. Following Coriell, etc's treatment, we have developed a theory to study the effect of a curved melt-solid interface shape on the lateral composition distribution. The system is considered to be cylindrical system with azimuthal symmetric with a curved melt-solid interface shape which can be expressed as a linear combination of a series of Bessell's functions. The results show that melt-solid interface shape has a dominate effect on lateral composition distribution of these systems. For small values of b, the solute concentration at the melt-solid interface scales linearly with interface shape with a proportional constant of the product of b and (1 - k), where b = VR/D, with V as growth velocity, R as sample radius, D as diffusion constant and k as distribution constant. A detailed theory will be presented. A computer code has been developed and simulations have been performed and compared with experimental results. These will be published in another paper.

  9. Effect of a Nonplanar Melt-Solid Interface On Lateral Compositional Distribution During Unidirectional Solidification of a Binary Alloy with a Constant Growth Velocity V. Pt. 1; Theory

    NASA Technical Reports Server (NTRS)

    Wang, Jai-Ching; Watring, D.; Lehoczky. S. L.; Su, C. H.; Gillies, D.; Szofran, F.; Sha, Y. G.; Sha, Y. G.

    1999-01-01

    Infrared detected materials, such as Hg(1-x)Cd(x)Te, Hg(1-x)Zn(x)Te have energy gaps almost linearly proportional to their composition. Due to the wide separation of liquidus and solidus curves of their phase diagram, there are compositional segregation in both of the axial and radial directions of these crystals grown in the Bridgman system unidirectionally with constant growth rate. It is important to understand the mechanisms, which affect lateral segregation such that large radially uniform composition crystal can be produced. Following Coriel, etc's treatment, we have developed a theory to study the effect of a curved melt-solid interface shape on lateral composition distribution. The model is considered to be a cylindrical system with azimuthal symmetry and a curved melt-solid interface shape which can be expressed as a linear combination of a series of Bessell's functions. The results show that melt-solid interface shape has a dominant effect on the lateral composition distribution of these systems. For small values of beta, the solute concentration at the melt-solid interface scales linearly with interface shape with a proportional constant of the produce of beta and (1 -k), where beta = VR/D, with V as growth velocity, R as the sample radius, D as the diffusion constant and k as the distribution constant. A detailed theory will be presented. A computer code has been developed and simulations have been performed and compared with experimental results. These will be published in another paper.

  10. A useful relationship between epidemiology and queueing theory: the distribution of the number of infectives at the moment of the first detection.

    PubMed

    Trapman, Pieter; Bootsma, Martinus Christoffel Jozef

    2009-05-01

    In this paper we establish a relation between the spread of infectious diseases and the dynamics of so called M/G/1 queues with processor sharing. The relation between the spread of epidemics and branching processes, which is well known in epidemiology, and the relation between M/G/1 queues and birth death processes, which is well known in queueing theory, will be combined to provide a framework in which results from queueing theory can be used in epidemiology and vice versa. In particular, we consider the number of infectious individuals in a standard SIR epidemic model at the moment of the first detection of the epidemic, where infectious individuals are detected at a constant per capita rate. We use a result from the literature on queueing processes to show that this number of infectious individuals is geometrically distributed.

  11. Effect of Finite Span on the Airload Distributions for Oscillating Wings. 1 - Aerodynamic Theory of Oscillating Wings of Finite Span

    DTIC Science & Technology

    1947-03-01

    Reproduction Quality Notice This document is part of the Air Technical Index [ATI] collection. The ATI collection is over 50 years old and was...applications to specific problems are given in part II of this report. INTRODUCTION V» The present report d-3als with the linear aerodynamic theory...vation of this integral equation is an important part of the work. In this report the foregoing results are obtained in what appeare at present to be the

  12. Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation.

    PubMed

    Hättig, Christof; Hellweg, Arnim; Köhn, Andreas

    2006-03-14

    We present a parallel implementation of second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation (RI-MP2). The implementation is based on a recent improved sequential implementation of RI-MP2 within the Turbomole program package and employs the message passing interface (MPI) standard for communication between distributed memory nodes. The parallel implementation extends the applicability of canonical MP2 to considerably larger systems. Examples are presented for full geometry optimizations with up to 60 atoms and 3300 basis functions and MP2 energy calculations with more than 200 atoms and 7000 basis functions.

  13. Biodiversity and the Lotka-Volterra theory of species interactions: open systems and the distribution of logarithmic densities.

    PubMed

    Wilson, William G; Lundberg, Per

    2004-09-22

    Theoretical interest in the distributions of species abundances observed in ecological communities has focused recently on the results of models that assume all species are identical in their interactions with one another, and rely upon immigration and speciation to promote coexistence. Here we examine a one-trophic level system with generalized species interactions, including species-specific intraspecific and interspecific interaction strengths, and density-independent immigration from a regional species pool. Comparisons between results from numerical integrations and an approximate analytic calculation for random communities demonstrate good agreement, and both approaches yield abundance distributions of nearly arbitrary shape, including bimodality for intermediate immigration rates.

  14. The theory research of multi-user quantum access network with Measurement Device Independent quantum key distribution

    NASA Astrophysics Data System (ADS)

    Ji, Yi-Ming; Li, Yun-Xia; Shi, Lei; Meng, Wen; Cui, Shu-Min; Xu, Zhen-Yu

    2015-10-01

    Quantum access network can't guarantee the absolute security of multi-user detector and eavesdropper can get access to key information through time-shift attack and other ways. Measurement-device-independent quantum key distribution is immune from all the detection attacks, and accomplishes the safe sharing of quantum key. In this paper, that Measurement-device-independent quantum key distribution is used in the application of multi-user quantum access to the network is on the research. By adopting time-division multiplexing technology to achieve the sharing of multiuser detector, the system structure is simplified and the security of quantum key sharing is acquired.

  15. Optimal sampling theory and population modelling - Application to determination of the influence of the microgravity environment on drug distribution and elimination

    NASA Technical Reports Server (NTRS)

    Drusano, George L.

    1991-01-01

    The optimal sampling theory is evaluated in applications to studies related to the distribution and elimination of several drugs (including ceftazidime, piperacillin, and ciprofloxacin), using the SAMPLE module of the ADAPT II package of programs developed by D'Argenio and Schumitzky (1979, 1988) and comparing the pharmacokinetic parameter values with results obtained by traditional ten-sample design. The impact of the use of optimal sampling was demonstrated in conjunction with NONMEM (Sheiner et al., 1977) approach, in which the population is taken as the unit of analysis, allowing even fragmentary patient data sets to contribute to population parameter estimates. It is shown that this technique is applicable in both the single-dose and the multiple-dose environments. The ability to study real patients made it possible to show that there was a bimodal distribution in ciprofloxacin nonrenal clearance.

  16. Optimal sampling theory and population modelling - Application to determination of the influence of the microgravity environment on drug distribution and elimination

    NASA Technical Reports Server (NTRS)

    Drusano, George L.

    1991-01-01

    The optimal sampling theory is evaluated in applications to studies related to the distribution and elimination of several drugs (including ceftazidime, piperacillin, and ciprofloxacin), using the SAMPLE module of the ADAPT II package of programs developed by D'Argenio and Schumitzky (1979, 1988) and comparing the pharmacokinetic parameter values with results obtained by traditional ten-sample design. The impact of the use of optimal sampling was demonstrated in conjunction with NONMEM (Sheiner et al., 1977) approach, in which the population is taken as the unit of analysis, allowing even fragmentary patient data sets to contribute to population parameter estimates. It is shown that this technique is applicable in both the single-dose and the multiple-dose environments. The ability to study real patients made it possible to show that there was a bimodal distribution in ciprofloxacin nonrenal clearance.

  17. Using New Theory and Experimental Methods to Understand the Relative Controls of Storage, Antecedent Conditions and Precipitation Intensity on Transit Time Distributions through a Sloping Soil Lysimeter

    NASA Astrophysics Data System (ADS)

    Kim, M.; Pangle, L. A.; Cardoso, C.; Lora, M.; Wang, Y.; Harman, C. J.; Troch, P. A. A.

    2014-12-01

    Transit time distributions (TTD) are an efficient way of characterizing transport through the complex flow dynamics of a hydrologic system, and can serve as a basis for spatially-integrated solute transport modeling. Recently there has been progress in the development of a theory of time-variable TTDs that captures the effect of temporal variability in the timing of fluxes as well as changes in flow pathways. Furthermore, a new formulation of this theory allows the essential transport properties of a system to be parameterized by a physically meaningful time-variable probability distribution, the Ω function. This distribution determines how the age distribution of water in storage is sampled by the outflow. The form of the Ω function varies if the flow pathways change, but is not determined by the timing of fluxes (unlike the TTD). In this study, we use this theory to characterize transport by transient flows through a homogeneously packed 1 m3 sloping soil lysimeter. The transit time distribution associated with each of four irrigation periods (repeated daily for 24 days) are compared to examine the significance of changes in the Ω function due to variations in total storage, antecedent conditions, and precipitation intensity. We observe both the time-variable TTD and the Ω function experimentally by applying the PERTH method (Harman and Kim, 2014, GRL, 41, 1567-1575). The method allows us to observe multiple overlapping time-variable TTD in controlled experiments using only two conservative tracers. We hypothesize that both the TTD and the Ω function will vary in time, even in this small scale, because water will take different flow pathways depending on the initial state of the lysimeter and irrigation intensity. However, based on primarily modeling, we conjecture that major variability in the Ω function will be limited to a period during and immediately after each irrigation. We anticipate the Ω function is almost time-invariant (or scales simply with

  18. The Mean Distance to the nth Neighbour in a Uniform Distribution of Random Points: An Application of Probability Theory

    ERIC Educational Resources Information Center

    Bhattacharyya, Pratip; Chakrabarti, Bikas K.

    2008-01-01

    We study different ways of determining the mean distance (r[subscript n]) between a reference point and its nth neighbour among random points distributed with uniform density in a D-dimensional Euclidean space. First, we present a heuristic method; though this method provides only a crude mathematical result, it shows a simple way of estimating…

  19. The Theory of Distributed Practice as Related to Acquisition of Psychomotor Skills by Adolescents in a Selected Curricular Field.

    ERIC Educational Resources Information Center

    Drake, James Bob

    1981-01-01

    From results on the tensile strength and nick-break average jury evaluations test, it was concluded that with the same total practice time, different distributions of welding practice time intervals (15, 30, and 45 minutes) influence the quality of butt welds made by ninth-grade vocational agriculture students. (Author/SJL)

  20. Distributed multi-dimensional hidden Markov model: theory and application in multiple-object trajectory classification and recognition

    NASA Astrophysics Data System (ADS)

    Ma, Xiang; Schonfeld, Dan; Khokhar, Ashfaq

    2008-01-01

    In this paper, we propose a novel distributed causal multi-dimensional hidden Markov model (DHMM). The proposed model can represent, for example, multiple motion trajectories of objects and their interaction activities in a scene; it is capable of conveying not only dynamics of each trajectory, but also interactions information between multiple trajectories, which can be critical in many applications. We firstly provide a solution for non-causal, multi-dimensional hidden Markov model (HMM) by distributing the non-causal model into multiple distributed causal HMMs. We approximate the simultaneous solution of multiple HMMs on a sequential processor by an alternate updating scheme. Subsequently we provide three algorithms for the training and classification of our proposed model. A new Expectation-Maximization (EM) algorithm suitable for estimation of the new model is derived, where a novel General Forward-Backward (GFB) algorithm is proposed for recursive estimation of the model parameters. A new conditional independent subset-state sequence structure decomposition of state sequences is proposed for the 2D Viterbi algorithm. The new model can be applied to many other areas such as image segmentation and image classification. Simulation results in classification of multiple interacting trajectories demonstrate the superior performance and higher accuracy rate of our distributed HMM in comparison to previous models.

  1. Calculation of flow distribution in large radius ratio stages of axial flow turbines and comparison of theory and experiment

    NASA Technical Reports Server (NTRS)

    Herzog, J.

    1974-01-01

    A method of calculating stage parameters and flow distribution of axial turbines is described. The governing equations apply to space between the blade rows and are based on the assumption of rotationally symmetrical, compressible, adiabatic flow conditions. Results are presented for stage design and flow analysis calculations. Theoretical results from the calculation system are compared with experimental data from low pressure steam turbine tests.

  2. Checking the Appropriateness of Item Response Theory Models by Predicting the Distribution of Observed Scores: The Program EO-Fit.

    ERIC Educational Resources Information Center

    Ferrando, Pere J.; Lorenzo-Seva, Urbano

    2001-01-01

    Describes a Windows program for checking the suitability of unidimensional logistic item response models for binary and ordered polytomous responses with respect to a given set of data. The program is based on predicting the observed test score distributions from the item characteristic curves. (SLD)

  3. Rotational distributions following van der Waals molecule dissociation: comparison between experiment and theory for benzene-Ar.

    PubMed

    Sampson, Rebecca K; Bellm, Susan M; McCaffery, Anthony J; Lawrance, Warren D

    2005-02-15

    The translational energy release distribution for dissociation of benzene-Ar has been measured and, in combination with the 6(1)(0) rotational contour of the benzene product observed in emission, used to determine the rotational J,K distribution of 0(0) benzene products formed during dissociation from 6(1). Significant angular momentum is transferred to benzene on dissociation. The 0(0) rotational distribution peaks at J=31 and is skewed to low K:Javerage=27, (K)average=10.3. The average angle between the total angular momentum vector and the unique rotational axis is determined to be 68 degrees. This indicates that benzene is formed tumbling about in-plane axes rather than in a frisbeelike motion, consistent with Ar "pushing off" benzene from an off-center position above or below the plane. The J distribution is very well reproduced by angular momentum model calculations based on an equivalent rotor approach [A. J. McCaffery, M. A. Osborne, R. J. Marsh, W. D. Lawrance, and E. R. Waclawik, J. Chem. Phys. 121, 1694 (2004)], indicating that angular momentum constraints control the partitioning of energy between translation and rotation. Calculations for p-difluorobenzene-Ar suggest that the equivalent rotor model can provide a reasonable prediction of both J and K distributions in prolate (or near prolate) tops when dissociation leads to excitation about the unique, in-plane axis. Calculations for s-tetrazine-Ar require a small maximum impact parameter to reproduce the comparatively low J values seen for the s-tetrazine product. The three sets of calculations show that the maximum impact parameter is not necessarily equal to the bond length of the equivalent rotor and must be treated as a variable parameter. The success of the equivalent rotor calculations argues that angular momentum constraints control the partitioning between rotation and translation of the products.

  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. Theory and practice of perceptual video processing in broadcast encoders for cable, IPTV, satellite, and internet distribution

    NASA Astrophysics Data System (ADS)

    McCarthy, S.

    2014-02-01

    This paper describes the theory and application of a perceptually-inspired video processing technology that was recently incorporated into professional video encoders now being used by major cable, IPTV, satellite, and internet video service providers. We will present data that show that this perceptual video processing (PVP) technology can improve video compression efficiency by up to 50% for MPEG-2, H.264, and High Efficiency Video Coding (HEVC). The PVP technology described in this paper works by forming predicted eye-tracking attractor maps that indicate how likely it might be that a free viewing person would look at particular area of an image or video. We will introduce in this paper the novel model and supporting theory used to calculate the eye-tracking attractor maps. We will show how the underlying perceptual model was inspired by electrophysiological studies of the vertebrate retina, and will explain how the model incorporates statistical expectations about natural scenes as well as a novel method for predicting error in signal estimation tasks. Finally, we will describe how the eye-tracking attractor maps are created in real time and used to modify video prior to encoding so that it is more compressible but not noticeably different than the original unmodified video.

  6. The ideal of equal health revisited: definitions and measures of inequity in health should be better integrated with theories of distributive justice.

    PubMed

    Norheim, Ole Frithjof; Asada, Yukiko

    2009-11-18

    The past decade witnessed great progress in research on health inequities. The most widely cited definition of health inequity is, arguably, the one proposed by Whitehead and Dahlgren: "Health inequalities that are avoidable, unnecessary, and unfair are unjust." We argue that this definition is useful but in need of further clarification because it is not linked to broader theories of justice. We propose an alternative, pluralist notion of fair distribution of health that is compatible with several theories of distributive justice. Our proposed view consists of the weak principle of health equality and the principle of fair trade-offs. The weak principle of health equality offers an alternative definition of health equity to those proposed in the past. It maintains the all-encompassing nature of the popular Whitehead/Dahlgren definition of health equity, and at the same time offers a richer philosophical foundation. This principle states that every person or group should have equal health except when: (a) health equality is only possible by making someone less healthy, or (b) there are technological limitations on further health improvement. In short, health inequalities that are amenable to positive human intervention are unfair. The principle of fair trade-offs states that weak equality of health is morally objectionable if and only if: (c) further reduction of weak inequality leads to unacceptable sacrifices of average or overall health of the population, or (d) further reduction in weak health inequality would result in unacceptable sacrifices of other important goods, such as education, employment, and social security.

  7. Random matrix theory of singular values of rectangular complex matrices I: Exact formula of one-body distribution function in fixed-trace ensemble

    SciTech Connect

    Adachi, Satoshi Toda, Mikito Kubotani, Hiroto

    2009-11-15

    The fixed-trace ensemble of random complex matrices is the fundamental model that excellently describes the entanglement in the quantum states realized in a coupled system by its strongly chaotic dynamical evolution [see H. Kubotani, S. Adachi, M. Toda, Phys. Rev. Lett. 100 (2008) 240501]. The fixed-trace ensemble fully takes into account the conservation of probability for quantum states. The present paper derives for the first time the exact analytical formula of the one-body distribution function of singular values of random complex matrices in the fixed-trace ensemble. The distribution function of singular values (i.e. Schmidt eigenvalues) of a quantum state is so important since it describes characteristics of the entanglement in the state. The derivation of the exact analytical formula utilizes two recent achievements in mathematics, which appeared in 1990s. The first is the Kaneko theory that extends the famous Selberg integral by inserting a hypergeometric type weight factor into the integrand to obtain an analytical formula for the extended integral. The second is the Petkovsek-Wilf-Zeilberger theory that calculates definite hypergeometric sums in a closed form.

  8. The theory of propellers IV : thrust, energy, and efficiency formulas for single and dual rotating propellers with ideal circulation distribution

    NASA Technical Reports Server (NTRS)

    Theodorsen, Theodore

    1944-01-01

    Simple and exact expressions are given for the efficiency of single and dual rotating propellers with ideal circulation distribution as given by the Goldstein functions for single-rotating propellers and by the new functions for dual-rotating propellers from part I of the present series. The efficiency is shown to depend primarily on a defined load factor and, to a very small extent, on an axial loss factor. Tables and charts are included for practical use of the results.

  9. Coarse-grained theory to predict the concentration distribution of red blood cells in wall-bounded Couette flow at zero Reynolds number

    NASA Astrophysics Data System (ADS)

    Narsimhan, Vivek; Zhao, Hong; Shaqfeh, Eric S. G.

    2013-06-01

    We develop a coarse-grained theory to predict the concentration distribution of a suspension of vesicles or red blood cells in a wall-bound Couette flow. This model balances the wall-induced hydrodynamic lift on deformable particles with the flux due to binary collisions, which we represent via a second-order kinetic master equation. Our theory predicts a depletion of particles near the channel wall (i.e., the Fahraeus-Lindqvist effect), followed by a near-wall formation of particle layers. We quantify the effect of channel height, viscosity ratio, and shear-rate on the cell-free layer thickness (i.e., the Fahraeus-Lindqvist effect). The results agree with in vitro experiments as well as boundary integral simulations of suspension flows. Lastly, we examine a new type of collective particle motion for red blood cells induced by hydrodynamic interactions near the wall. These "swapping trajectories," coined by Zurita-Gotor et al. [J. Fluid Mech. 592, 447-469 (2007), 10.1017/S0022112007008701], could explain the origin of particle layering near the wall. The theory we describe represents a significant improvement in terms of time savings and predictive power over current large-scale numerical simulations of suspension flows.

  10. Methods and theory in bone modeling drift: comparing spatial analyses of primary bone distributions in the human humerus.

    PubMed

    Maggiano, Corey M; Maggiano, Isabel S; Tiesler, Vera G; Chi-Keb, Julio R; Stout, Sam D

    2016-01-01

    This study compares two novel methods quantifying bone shaft tissue distributions, and relates observations on human humeral growth patterns for applications in anthropological and anatomical research. Microstructural variation in compact bone occurs due to developmental and mechanically adaptive circumstances that are 'recorded' by forming bone and are important for interpretations of growth, health, physical activity, adaptation, and identity in the past and present. Those interpretations hinge on a detailed understanding of the modeling process by which bones achieve their diametric shape, diaphyseal curvature, and general position relative to other elements. Bone modeling is a complex aspect of growth, potentially causing the shaft to drift transversely through formation and resorption on opposing cortices. Unfortunately, the specifics of modeling drift are largely unknown for most skeletal elements. Moreover, bone modeling has seen little quantitative methodological development compared with secondary bone processes, such as intracortical remodeling. The techniques proposed here, starburst point-count and 45° cross-polarization hand-drawn histomorphometry, permit the statistical and populational analysis of human primary tissue distributions and provide similar results despite being suitable for different applications. This analysis of a pooled archaeological and modern skeletal sample confirms the importance of extreme asymmetry in bone modeling as a major determinant of microstructural variation in diaphyses. Specifically, humeral drift is posteromedial in the human humerus, accompanied by a significant rotational trend. In general, results encourage the usage of endocortical primary bone distributions as an indicator and summary of bone modeling drift, enabling quantitative analysis by direction and proportion in other elements and populations. © 2015 Anatomical Society.

  11. Experimental validation of a distribution theory based analysis of the effect of manufacturing tolerances on permanent magnet synchronous machines

    NASA Astrophysics Data System (ADS)

    Boscaino, V.; Cipriani, G.; Di Dio, V.; Corpora, M.; Curto, D.; Franzitta, V.; Trapanese, M.

    2017-05-01

    An experimental study on the effect of permanent magnet tolerances on the performances of a Tubular Linear Ferrite Motor is presented in this paper. The performances that have been investigated are: cogging force, end effect cogging force and generated thrust. It is demonstrated that: 1) the statistical variability of the magnets introduces harmonics in the spectrum of the cogging force; 2) the value of the end effect cogging force is directly linked to the values of then remanence field of the external magnets placed on the slider; 3) the generated thrust and its statistical distribution depend on the remanence field of the magnets placed on the translator.

  12. Toward the theory of stochastic condensation in clouds. Part 2: Analytical solutions of the gamma-distribution type

    SciTech Connect

    Khvorostyanov, V.I.; Curry, J.A.

    1999-12-01

    The kinetic equation of stochastic condensation derived in Part 1 is solved analytically under some simplifications. Analytical solutions of the gamma-distribution type are found using an analogy and methodology from quantum mechanics. In particular, formulas are derived for the index of the gamma distribution p and the relative dispersion of the droplet size spectra, which determines the rate of precipitation formation and cloud optical properties. An important feature of these solutions is that, although the equation for p includes many parameters that vary by several orders of magnitude, the expression for p leads to a dimensionless quantity of the order 1--10 for a wide variety of cloud types, and the relative dispersion {sigma}, is related directly to the meteorological factors (vertical velocity, turbulence coefficient, dry and moist adiabatic temperature lapse rates) and the properties of the cloud (droplet concentration and mean radius). The following observed behavior of the cloud size spectra is explained quantitatively by the analytical solutions: narrowing of drop size spectra with increased cooling rate, and broadening of drop size spectra with increasing turbulence. The application of these solutions is illustrated using an example of a typical stratus cloud and possible applications for the convective clouds are discussed. The predictions of this solution are compared with some other models and with observations in stratus and convective clouds. These analytical solutions can serve as a basis for the parameterization of the cloud microphysical and optical properties for use in cloud models and general circulation models.

  13. Learning rules for social foragers: implications for the producer-scrounger game and ideal free distribution theory.

    PubMed

    Beauchamp, G

    2000-11-07

    In population games, the optimal behaviour of a forager depends partly on courses of action selected by other individuals in the population. How individuals learn to allocate effort in foraging games involving frequency-dependent payoffs has been little examined. The performance of three different learning rules was investigated in several types of habitats in each of two population games. Learning rules allow individuals to weigh information about the past and the present and to choose among alternative patterns of behaviour. In the producer-scrounger game, foragers use producer to locate food patches and scrounger to exploit the food discoveries of others. In the ideal free distribution game, foragers that experience feeding interference from companions distribute themselves among heterogeneous food patches. In simulations of each population game, the use of different learning rules induced large variation in foraging behaviour, thus providing a tool to assess the relevance of each learning rule in experimental systems. Rare mutants using alternative learning rules often successfully invaded populations of foragers using other rules indicating that some learning rules are not stable when pitted against each other. Learning rules often closely approximated optimal behaviour in each population game suggesting that stimulus-response learning of contingencies created by foraging companions could be sufficient to perform at near-optimal level in two population games.

  14. A Complex Network Theory Approach for the Spatial Distribution of Fire Breaks in Heterogeneous Forest Landscapes for the Control of Wildland Fires

    PubMed Central

    Russo, Lucia; Russo, Paola; Siettos, Constantinos I.

    2016-01-01

    Based on complex network theory, we propose a computational methodology which addresses the spatial distribution of fuel breaks for the inhibition of the spread of wildland fires on heterogeneous landscapes. This is a two-level approach where the dynamics of fire spread are modeled as a random Markov field process on a directed network whose edge weights are determined by a Cellular Automata model that integrates detailed GIS, landscape and meteorological data. Within this framework, the spatial distribution of fuel breaks is reduced to the problem of finding network nodes (small land patches) which favour fire propagation. Here, this is accomplished by exploiting network centrality statistics. We illustrate the proposed approach through (a) an artificial forest of randomly distributed density of vegetation, and (b) a real-world case concerning the island of Rhodes in Greece whose major part of its forest was burned in 2008. Simulation results show that the proposed methodology outperforms the benchmark/conventional policy of fuel reduction as this can be realized by selective harvesting and/or prescribed burning based on the density and flammability of vegetation. Interestingly, our approach reveals that patches with sparse density of vegetation may act as hubs for the spread of the fire. PMID:27780249

  15. A Complex Network Theory Approach for the Spatial Distribution of Fire Breaks in Heterogeneous Forest Landscapes for the Control of Wildland Fires.

    PubMed

    Russo, Lucia; Russo, Paola; Siettos, Constantinos I

    2016-01-01

    Based on complex network theory, we propose a computational methodology which addresses the spatial distribution of fuel breaks for the inhibition of the spread of wildland fires on heterogeneous landscapes. This is a two-level approach where the dynamics of fire spread are modeled as a random Markov field process on a directed network whose edge weights are determined by a Cellular Automata model that integrates detailed GIS, landscape and meteorological data. Within this framework, the spatial distribution of fuel breaks is reduced to the problem of finding network nodes (small land patches) which favour fire propagation. Here, this is accomplished by exploiting network centrality statistics. We illustrate the proposed approach through (a) an artificial forest of randomly distributed density of vegetation, and (b) a real-world case concerning the island of Rhodes in Greece whose major part of its forest was burned in 2008. Simulation results show that the proposed methodology outperforms the benchmark/conventional policy of fuel reduction as this can be realized by selective harvesting and/or prescribed burning based on the density and flammability of vegetation. Interestingly, our approach reveals that patches with sparse density of vegetation may act as hubs for the spread of the fire.

  16. Two-state theory of binned photon statistics for a large class of waiting time distributions and its application to quantum dot blinking

    SciTech Connect

    Volkán-Kacsó, Sándor

    2014-06-14

    A theoretical method is proposed for the calculation of the photon counting probability distribution during a bin time. Two-state fluorescence and steady excitation are assumed. A key feature is a kinetic scheme that allows for an extensive class of stochastic waiting time distribution functions, including power laws, expanded as a sum of weighted decaying exponentials. The solution is analytic in certain conditions, and an exact and simple expression is found for the integral contribution of “bright” and “dark” states. As an application for power law kinetics, theoretical results are compared with experimental intensity histograms from a number of blinking CdSe/ZnS quantum dots. The histograms are consistent with distributions of intensity states around a “bright” and a “dark” maximum. A gap of states is also revealed in the more-or-less flat inter-peak region. The slope and to some extent the flatness of the inter-peak feature are found to be sensitive to the power-law exponents. Possible models consistent with these findings are discussed, such as the combination of multiple charging and fluctuating non-radiative channels or the multiple recombination center model. A fitting of the latter to experiment provides constraints on the interaction parameter between the recombination centers. Further extensions and applications of the photon counting theory are also discussed.

  17. The "chloride theory", a unifying hypothesis for renal handling and body fluid distribution in heart failure pathophysiology.

    PubMed

    Kataoka, Hajime

    2017-07-01

    Body fluid volume regulation is a complex process involving the interaction of various afferent (sensory) and neurohumoral efferent (effector) mechanisms. Historically, most studies focused on the body fluid dynamics in heart failure (HF) status through control of the balance of sodium, potassium, and water in the body, and maintaining arterial circulatory integrity is central to a unifying hypothesis of body fluid regulation in HF pathophysiology. The pathophysiologic background of the biochemical determinants of vascular volume in HF status, however, has not been known. I recently demonstrated that changes in vascular and red blood cell volumes are independently associated with the serum chloride concentration, but not the serum sodium concentration, during worsening HF and its recovery. Based on these observations and the established central role of chloride in the renin-angiotensin-aldosterone system, I propose a unifying hypothesis of the "chloride theory" for HF pathophysiology, which states that changes in the serum chloride concentration are the primary determinant of changes in plasma volume and the renin-angiotensin-aldosterone system under worsening HF and therapeutic resolution of worsening HF. Copyright © 2017 Elsevier Ltd. All rights reserved.

  18. Density functional theory study of defect energies and space charge distribution at a solid-oxide electrolyte surface

    NASA Astrophysics Data System (ADS)

    Han, Chu; Bongiorno, Angelo

    2014-03-01

    Yttrium-doped barium zirconate (BZY) is a proton conducting electrolyte forming a class of novel materials for new generation of solid oxide fuel cells, for hydrogen separation and purification, and for electrolysis of water. Here we use density functional theory calculations to compute the energy of protons and oxygen vacancies at the surface and in the bulk of lightly Y-doped BZY materials. We found that protons are energetically more stable at the surface termination than in the bulk of BZY by about 1 eV. In contrast, doubly-positively charged oxygen vacancies are found to form iso-energetic defects at both the terminal surface layer and in the bulk of BZY, while in the sub-surface region the defect energy raises by about 1 eV with respect to the value in the bulk. The energetic behavior of protons and oxygen vacancies in the near surface region of BZY is attributed to the competition of strain and electrostatic effects. Lattice model representations of BZY surfaces are then used in combination with Monte Carlo simulations to solve the Poisson-Boltzmann equation and investigate the implication of the results above on the structure of the space charge region at the surface of BZY materials.

  19. Myocardial temperature distribution under cw Nd:YAG laser irradiation in in vitro and in vivo situations: theory and experiment

    NASA Astrophysics Data System (ADS)

    Splinter, Robert; Littmann, Laszlo; Tuntelder, Jan R.; Svenson, Robert H.; Chuang, Chi Hui; Tatsis, George P.; Semenov, Serguei Y.; Nanney, Glenn A.

    1995-01-01

    Tissue samples ranging from 2 to 16 mm in thickness were irradiated at 1064 nm with energies ranging from 40 to 2400 J. Coagulation lesions of in vitro and in vivo experiments were subjected to temperature profiling and submitted for histology. Irreversible damage was calculated with the damage integral formalism, following the bioheat equation solved with Monte Carlo computer light-distribution simula-tions. Numerical temperature rise and coagulation depth compared well with the in vitro results. The in vivo data required a change in the optical properties based on integrating sphere measurements for high irradiance to make the experimental and numerical data converge. The computer model has successfully solved several light-tissue interaction situations in which scattering dominates over absorption.

  20. Distribution and diffusivity of a hydrophobic probe molecule in the interior of a membrane: theory and simulation.

    PubMed Central

    Huertas, M L; Cruz, V; Cascales, J J; Acuña, A U; García de la Torre, J

    1996-01-01

    We propose a simple model for the distribution of position and orientation and the diffusion of a hydrophobic probe molecule embedded in a membrane. The molecule experiences both a Maier-Saupe orienting potential as well as an enclosing potential of repulsion from the membrane walls. A statistical thermodynamics treatment of the model provides predictions of the location and orientation of the molecule within the membrane. In particular, we evaluate the order parameter of the molecule in terms of the model constants. The diffusivity of the probe is studied by Brownian dynamics simulation. For rotational diffusion, we check an available analytical approximate treatment that allows for the prediction of the dynamics in terms of equilibrium quantities. We also pay attention to quantities related to the initial and mean reorientational rate of the probe. For translational diffusion, we use the simulation results to analyze some general aspects of lateral and transversal diffusion. Images FIGURE 3 FIGURE 6 FIGURE 7 PMID:8874017

  1. Demonstration of three-dimensional deterministic radiation transport theory dose distribution analysis for boron neutron capture therapy.

    PubMed

    Nigg, D W; Randolph, P D; Wheeler, F J

    1991-01-01

    The Monte Carlo stochastic simulation technique has traditionally been the only well-recognized method for computing three-dimensional radiation dose distributions in connection with boron neutron capture therapy (BNCT) research. A deterministic approach to this problem would offer some advantages over the Monte Carlo method. This paper describes an application of a deterministic method to analytically simulate BNCT treatment of a canine head phantom using the epithermal neutron beam at the Brookhaven medical research reactor (BMRR). Calculations were performed with the TORT code from Oak Ridge National Laboratory (ORNL), an implementation of the discrete ordinates, or Sn method. Calculations were from first principles and used no empirical correction factors. The phantom surface was modeled by flat facets of approximately 1 cm2. The phantom interior was homogeneous. Energy-dependent neutron and photon scalar fluxes were calculated on a 32 x 16 x 22 mesh structure with 96 discrete directions in angular phase space. The calculation took 670 min on an Apollo DN10000 workstation. The results were subsequently integrated over energy to obtain full three-dimensional dose distributions. Isodose contours and depth-dose curves were plotted for several separate dose components of interest. Phantom measurements were made by measuring neutron activation (and therefore neutron flux) as a function of depth in copper-gold alloy wires that were inserted through catheters placed in holes drilled in the phantom. Measurements agreed with calculations to within about 15%. The calculations took about an order of magnitude longer than comparable Monte Carlo calculations but provided various conveniences, as well as a useful check.

  2. A new analytical method for characterizing nonlinear visual processes with stimuli of arbitrary distribution: Theory and applications.

    PubMed

    Hayashi, Ryusuke; Watanabe, Osamu; Yokoyama, Hiroki; Nishida, Shin'ya

    2017-06-01

    Characterization of the functional relationship between sensory inputs and neuronal or observers' perceptual responses is one of the fundamental goals of systems neuroscience and psychophysics. Conventional methods, such as reverse correlation and spike-triggered data analyses are limited in their ability to resolve complex and inherently nonlinear neuronal/perceptual processes because these methods require input stimuli to be Gaussian with a zero mean. Recent studies have shown that analyses based on a generalized linear model (GLM) do not require such specific input characteristics and have advantages over conventional methods. GLM, however, relies on iterative optimization algorithms and its calculation costs become very expensive when estimating the nonlinear parameters of a large-scale system using large volumes of data. In this paper, we introduce a new analytical method for identifying a nonlinear system without relying on iterative calculations and yet also not requiring any specific stimulus distribution. We demonstrate the results of numerical simulations, showing that our noniterative method is as accurate as GLM in estimating nonlinear parameters in many cases and outperforms conventional, spike-triggered data analyses. As an example of the application of our method to actual psychophysical data, we investigated how different spatiotemporal frequency channels interact in assessments of motion direction. The nonlinear interaction estimated by our method was consistent with findings from previous vision studies and supports the validity of our method for nonlinear system identification.

  3. Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations

    PubMed Central

    Rooman, Marianne; Wintjens, René

    2013-01-01

    DNA is subject to oxidative damage due to radiation or by-products of cellular metabolism, thereby creating electron holes that migrate along the DNA stacks. A systematic computational analysis of the dependence of the electronic properties of nucleobase stacks on sequence and conformation was performed here, on the basis of single- and double-stranded homo-nucleobase stacks of 1–10 bases or 1–8 base pairs in standard A-, B-, and Z-conformation. First, several levels of theory were tested for calculating the vertical ionization potentials of individual nucleobases; the M06-2X/6-31G* hybrid density functional theory method was selected by comparison with experimental data. Next, the vertical ionization potential, and the Mulliken charge and spin density distributions were calculated and considered on all nucleobase stacks. We found that (1) the ionization potential decreases with the number of bases, the lowest being reached by Gua≡Cyt tracts; (2) the association of two single strands into a double-stranded tract lowers the ionization potential significantly (3) differences in ionization potential due to sequence variation are roughly three times larger than those due to conformational modifications. The charge and spin density distributions were found (1) to be located toward the 5′-end for single-stranded Gua-stacks and toward the 3′-end for Cyt-stacks and basically delocalized over all bases for Ade- and Thy-stacks; (2) the association into double-stranded tracts empties the Cyt- and Thy-strands of most of the charge and all the spin density and concentrates them on the Gua- and Ade-strands. The possible biological implications of these results for transcription are discussed. PMID:23582046

  4. The ideal of equal health revisited: definitions and measures of inequity in health should be better integrated with theories of distributive justice

    PubMed Central

    2009-01-01

    The past decade witnessed great progress in research on health inequities. The most widely cited definition of health inequity is, arguably, the one proposed by Whitehead and Dahlgren: "Health inequalities that are avoidable, unnecessary, and unfair are unjust." We argue that this definition is useful but in need of further clarification because it is not linked to broader theories of justice. We propose an alternative, pluralist notion of fair distribution of health that is compatible with several theories of distributive justice. Our proposed view consists of the weak principle of health equality and the principle of fair trade-offs. The weak principle of health equality offers an alternative definition of health equity to those proposed in the past. It maintains the all-encompassing nature of the popular Whitehead/Dahlgren definition of health equity, and at the same time offers a richer philosophical foundation. This principle states that every person or group should have equal health except when: (a) health equality is only possible by making someone less healthy, or (b) there are technological limitations on further health improvement. In short, health inequalities that are amenable to positive human intervention are unfair. The principle of fair trade-offs states that weak equality of health is morally objectionable if and only if: (c) further reduction of weak inequality leads to unacceptable sacrifices of average or overall health of the population, or (d) further reduction in weak health inequality would result in unacceptable sacrifices of other important goods, such as education, employment, and social security. PMID:19922612

  5. Analytical Prediction of the Spatiotemporal Distribution of Chemoattractants around Their Source: Theory and Application to Complement-Mediated Chemotaxis

    PubMed Central

    Heinrich, Volkmar; Simpson, Wooten D.; Francis, Emmet A.

    2017-01-01

    -range, homing mechanism by which chemotaxing immune cells can implement a last-minute course correction toward pathogenic microbes. Thus, the integration of theory and experiments provides a sound mechanistic explanation of the primary role of complement-mediated chemotaxis within the hierarchy of immunotaxis, and why other chemotactic processes are required for the successful recruitment of immune cells over large distances. PMID:28603522

  6. Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

    SciTech Connect

    Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

    2016-05-11

    Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

  7. Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

    SciTech Connect

    Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

    2016-05-11

    Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

  8. Angular and Linear Velocity Estimation for a Re-Entry Vehicle Using Six Distributed Accelerometers: Theory, Simulation and Feasibility

    SciTech Connect

    Clark, G

    2003-04-28

    This report describes a feasibility study. We are interested in calculating the angular and linear velocities of a re-entry vehicle using six acceleration signals from a distributed accelerometer inertial measurement unit (DAIMU). Earlier work showed that angular and linear velocity calculation using classic nonlinear ordinary differential equation (ODE) solvers is not practically feasible, due to mathematical and numerical difficulties. This report demonstrates the theoretical feasibility of using model-based nonlinear state estimation techniques to obtain the angular and linear velocities in this problem. Practical numerical and calibration issues require additional work to resolve. We show that the six accelerometers in the DAIMU are not sufficient to provide observability, so additional measurements of the system states are required (e.g. from a Global Positioning System (GPS) unit). Given the constraint that our system cannot use GPS, we propose using the existing on-board 3-axis magnetometer to measure angular velocity. We further show that the six nonlinear ODE's for the vehicle kinematics can be decoupled into three ODE's in the angular velocity and three ODE's in the linear velocity. This allows us to formulate a three-state Gauss-Markov system model for the angular velocities, using the magnetometer signals in the measurement model. This re-formulated model is observable, allowing us to build an Extended Kalman Filter (EKF) for estimating the angular velocities. Given the angular velocity estimates from the EKF, the three ODE's for the linear velocity become algebraic, and the linear velocity can be calculated by numerical integration. Thus, we do not need direct measurements of the linear velocity to provide observability, and the technique is mathematically feasible. Using a simulation example, we show that the estimator adds value over the numerical ODE solver in the presence of measurement noise. Calculating the velocities in the presence of

  9. Rydberg gas theory of a glow discharge plasma: III. Formation, occupied state distributions, free energy, and kinetic control.

    PubMed

    Mason, Rod S; Douglas, Peter

    2010-04-21

    It has been suggested that Rydberg gas atoms are involved in conducting electricity through a steady state flowing afterglow (FAG) discharge plasma (R. S. Mason, D. J. Mitchell and P. M. Dickinson, Phys. Chem. Chem. Phys., 2010, DOI: ). From known properties of Rydberg atoms, a statistical model is developed here to find the distribution of levels (principal quantum number n) occupied in such a hypothetical Rydberg gas. It behaves non-ideally at positive column plasma densities, predicting 30 < n < 150, peaking at n approximately = 85. These values depend on assumptions concerning the power of n dependency of 'pressure ionization' and the free charge density. The occupied states are very long-lived and almost completely separated from the low n states by the low probability of intermediate levels. The effects of Rydberg gas (N(R)) and free charge densities are examined. The gas can exist in a deep free energy well (> 120 kJ mol(-1) below ionisation level when 10(10) < or = N(R) < or = 10(11) atoms cm(-3)) but this is approximately 11 kJ mol(-1) higher than that of the equivalent free ion-electron gas; therefore if it exists in preference to the classical form of the plasma, it is controlled by kinetic factors. A mechanism is suggested by which this could occur. Thus, whilst ionization by high energy electron impact occurs at the Cathode Fall-Negative Glow (NG) boundary as usual, excitation of Rydberg atoms becomes more probable, by electrons slowed by collision and deceleration at the opposite NG-Positive Column (PC) plasma boundary. The atoms become stabilized after passing into the PC, by collisionally induced (nlm) mixing of states and the removal of free charge by charge transfer (and hence the passage of electric current through the Rydberg gas). The coupling of Rydberg states with the ionization continuum is poor; therefore, if the rate of their charge transfer is greater than that of their ionization, the Rydberg gas will remain relatively charge free and

  10. Generalized Courant-Snyder Theory and Kapchinskij-Vladimirskij Distribution For High-intensity Beams In A Coupled Transverse Focusing Lattice

    SciTech Connect

    Hong QIn, Ronald Davidson

    2011-07-18

    The Courant-Snyder (CS) theory and the Kapchinskij-Vladimirskij (KV) distribution for high-intensity beams in a uncoupled focusing lattice are generalized to the case of coupled transverse dynamics. The envelope function is generalized to an envelope matrix, and the envelope equation becomes a matrix envelope equation with matrix operations that are non-commutative. In an uncoupled lattice, the KV distribution function, first analyzed in 1959, is the only known exact solution of the nonlinear Vlasov-Maxwell equations for high-intensity beams including self-fields in a self-consistent manner. The KV solution is generalized to high-intensity beams in a coupled transverse lattice using the generalized CS invariant. This solution projects to a rotating, pulsating elliptical beam in transverse configuration space. The fully self-consistent solution reduces the nonlinear Vlasov-Maxwell equations to a nonlinear matrix ordinary differential equation for the envelope matrix, which determines the geometry of the pulsating and rotating beam ellipse. These results provide us with a new theoretical tool to investigate the dynamics of high-intensity beams in a coupled transverse lattice. A strongly coupled lattice, a so-called N-rolling lattice, is studied as an example. It is found that strong coupling does not deteriorate the beam quality. Instead, the coupling induces beam rotation, and reduces beam pulsation.

  11. Generalized Courant-Snyder theory and Kapchinskij-Vladimirskij distribution for high-intensity beams in a coupled transverse focusing lattice

    SciTech Connect

    Qin Hong; Davidson, Ronald C.

    2011-05-15

    The Courant-Snyder (CS) theory and the Kapchinskij-Vladimirskij (KV) distribution for high-intensity beams in an uncoupled focusing lattice are generalized to the case of coupled transverse dynamics. The envelope function is generalized to an envelope matrix, and the envelope equation becomes a matrix envelope equation with matrix operations that are noncommutative. In an uncoupled lattice, the KV distribution function, first analyzed in 1959, is the only known exact solution of the nonlinear Vlasov-Maxwell equations for high-intensity beams including self-fields in a self-consistent manner. The KV solution is generalized to high-intensity beams in a coupled transverse lattice using the generalized CS invariant. This solution projects to a rotating, pulsating elliptical beam in transverse configuration space. The fully self-consistent solution reduces the nonlinear Vlasov-Maxwell equations to a nonlinear matrix ordinary differential equation for the envelope matrix, which determines the geometry of the pulsating and rotating beam ellipse. These results provide us with a new theoretical tool to investigate the dynamics of high-intensity beams in a coupled transverse lattice. A strongly coupled lattice, a so-called N-rolling lattice, is studied as an example. It is found that strong coupling does not deteriorate the beam quality. Instead, the coupling induces beam rotation and reduces beam pulsation.

  12. A random matrix/transition state theory for the probability distribution of state-specific unimolecular decay rates: Generalization to include total angular momentum conservation and other dynamical symmetries

    SciTech Connect

    Hernandez, R.; Miller, W.H.; Moore, C.B. ); Polik, W.F. )

    1993-07-15

    A previously developed random matrix/transition state theory (RM/TST) model for the probability distribution of state-specific unimolecular decay rates has been generalized to incorporate total angular momentum conservation and other dynamical symmetries. The model is made into a predictive theory by using a semiclassical method to determine the transmission probabilities of a nonseparable rovibrational Hamiltonian at the transition state. The overall theory gives a good description of the state-specific rates for the D[sub 2]CO[r arrow]D[sub 2]+CO unimolecular decay; in particular, it describes the dependence of the distribution of rates on total angular momentum [ital J]. Comparison of the experimental values with results of the RM/TST theory suggests that there is mixing among the rovibrational states.

  13. Three-dimensional distribution function theory for the prediction of protein-ligand binding sites and affinities: application to the binding of noble gases to hen egg-white lysozyme in aqueous solution.

    PubMed

    Imai, Takashi; Hiraoka, Ryusuke; Seto, Tomoyoshi; Kovalenko, Andriy; Hirata, Fumio

    2007-10-04

    The three-dimensional distribution function theory of molecular liquids is applied to lysozyme in mixtures of water and noble gases. The results indicate that the theory has the capability of predicting the protein-ligand binding sites and affinities. First, it is shown that the theory successfully reproduces the binding sites of xenon found by X-ray crystallography. Then, the ability of the theory to predict the size selectivity of noble gases is demonstrated. The effect of water on the selectivity is clarified by a theoretical analysis. Finally, it is demonstrated that the dose-response curve, which is employed in experiments for examining the binding affinity, is realized by the theory.

  14. On the distribution of DNA translocation times in solid-state nanopores: an analysis using Schrödinger’s first-passage-time theory

    NASA Astrophysics Data System (ADS)

    Y Ling, Daniel; Ling, Xinsheng Sean

    2013-09-01

    In this short paper, a correction is made to the recently proposed solution of Li and Talaga to a 1D biased diffusion model for linear DNA translocation, and a new analysis will be given to their data. It was pointed out by us recently that this 1D linear translocation model is equivalent to the one that was considered by Schrödinger for the Ehrenhaft-Millikan measurements on electron charge. Here, we apply Schrödinger’s first-passage-time distribution formula to the data set in Li and Talaga. It is found that Schrödinger’s formula can be used to describe the time distribution of DNA translocation in solid-state nanopores. These fittings yield two useful parameters: the drift velocity of DNA translocation and the diffusion constant of DNA inside the nanopore. The results suggest two regimes of DNA translocation: (I) at low voltages, there are clear deviations from Smoluchowski’s linear law of electrophoresis, which we attribute to the entropic barrier effects; (II) at high voltages, the translocation velocity is a linear function of the applied electric field. In regime II, the apparent diffusion constant exhibits a quadratic dependence on the applied electric field, suggesting a mechanism of Taylor-dispersion effect likely due the electro-osmotic flow field in the nanopore channel. This analysis yields a dispersion-free diffusion constant value of 11.2 nm2 μs-1 for the segment of DNA inside the nanopore, which is in quantitative agreement with the Stokes-Einstein theory. The implication of Schrödinger’s formula for DNA sequencing is discussed.

  15. Variational theory of complex rays applied to shell structures: in-plane inertia, quasi-symmetric ray distribution, and orthotropic materials

    NASA Astrophysics Data System (ADS)

    Cattabiani, Alessandro; Barbarulo, Andrea; Riou, Hervé; Ladevèze, Pierre

    2015-12-01

    Recently, interest of aerospace and automotive industries on medium-frequency vibrational behavior of composite shell structures has grown due to their high specific stiffness and fatigue resistance. Conventional methods such as the finite element method and the statistical energy analysis are not suitable for the medium-frequency bandwidth. Conversely, the variational theory of complex rays (VTCR) is taking place as an ad-hoc technique to tackle such frequency band. It is a Trefftz method based on a weak variational formulation. Equilibrium equations are met using exact solutions as shape functions. The variational problem imposes boundary conditions in weak form. The present paper extends VTCR to orthotropic shell structures. Moreover, several new enhancements are introduced. Now, we use a quasi-symmetric ray distribution which can greatly reduce computational costs, and addresses in-plane inertia which was neglected in previous works. Some relevant numerical examples are presented to show the strategy and results are compared with a FEM reference to study performances.

  16. Study of scattering from a sphere with an eccentrically located spherical inclusion by generalized Lorenz-Mie theory: internal and external field distribution.

    PubMed

    Wang, J J; Gouesbet, G; Han, Y P; Gréhan, G

    2011-01-01

    Based on the recent results in the generalized Lorenz-Mie theory, solutions for scattering problems of a sphere with an eccentrically located spherical inclusion illuminated by an arbitrary shaped electromagnetic beam in an arbitrary orientation are obtained. Particular attention is paid to the description and application of an arbitrary shaped beam in an arbitrary orientation to the scattering problem under study. The theoretical formalism is implemented in a homemade computer program written in FORTRAN. Numerical results concerning spatial distributions of both internal and external fields are displayed in different formats in order to properly display exemplifying results. More specifically, as an example, we consider the case of a focused fundamental Gaussian beam (TEM(00) mode) illuminating a glass sphere (having a real refractive index equal to 1.50) with an eccentrically located spherical water inclusion (having a real refractive index equal to 1.33). Displayed results are for various parameters of the incident electromagnetic beam (incident orientation, beam waist radius, location of the beam waist center) and of the scatterer system (location of the inclusion inside the host sphere and relative diameter of the inclusion to the host sphere).

  17. Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

    PubMed

    Verma, Pragya; Truhlar, Donald G

    2017-05-24

    Dipole moments are the first moment of electron density and are fundamental quantities that are often available from experiments. An exchange-correlation functional that leads to an accurate representation of the charge distribution of a molecule should accurately predict the dipole moments of the molecule. It is well known that Kohn-Sham density functional theory (DFT) is more accurate for the energetics of single-reference systems than for the energetics of multi-reference ones, but there has been less study of charge distributions. In this work, we benchmark 48 density functionals chosen with various combinations of ingredients, against accurate experimental data for dipole moments of 78 molecules, in particular 55 single-reference molecules and 23 multi-reference ones. We chose both organic and inorganic molecules, and within the category of inorganic molecules there are both main-group and transition-metal-containing molecules, with some of them being multi-reference. As one would expect, the multi-reference molecules are not as well described by single-reference DFT, and the functionals tested in this work do show larger mean unsigned errors (MUEs) for the 23 multi-reference molecules than the single-reference ones. Five of the 78 molecules have relatively large experimental error bars and were therefore not included in calculating the overall MUEs. For the 73 molecules not excluded, we find that three of the hybrid functionals, B97-1, PBE0, and TPSSh (each with less than or equal to 25% Hartree-Fock (HF) exchange), the range-separated hybrid functional, HSE06 (with HF exchange decreasing from 25% to 0 as interelectronic distance increases), and the hybrid functional, PW6B95 (with 28% HF exchange) are the best performing functionals with each yielding an MUE of 0.18 D. Perhaps the most significant finding of this study is that there exists great similarity among the success rate of various functionals in predicting dipole moments. In particular, of 39

  18. Calculation of the distributed loads on the blades of individual multiblade propellers in axial flow using linear and nonlinear lifting surface theories

    NASA Technical Reports Server (NTRS)

    Pesetskaya, N. N.; Timofeev, I. YA.; Shipilov, S. D.

    1988-01-01

    In recent years much attention has been given to the development of methods and programs for the calculation of the aerodynamic characteristics of multiblade, saber-shaped air propellers. Most existing methods are based on the theory of lifting lines. Elsewhere, the theory of a lifting surface is used to calculate screw and lifting propellers. In this work, methods of discrete eddies are described for the calculation of the aerodynamic characteristics of propellers using the linear and nonlinear theories of lifting surfaces.

  19. Calculation of the distributed loads on the blades of individual multiblade propellers in axial flow using linear and nonlinear lifting surface theories

    NASA Technical Reports Server (NTRS)

    Pesetskaya, N. N.; Timofeev, I. YA.; Shipilov, S. D.

    1988-01-01

    In recent years much attention has been given to the development of methods and programs for the calculation of the aerodynamic characteristics of multiblade, saber-shaped air propellers. Most existing methods are based on the theory of lifting lines. Elsewhere, the theory of a lifting surface is used to calculate screw and lifting propellers. In this work, methods of discrete eddies are described for the calculation of the aerodynamic characteristics of propellers using the linear and nonlinear theories of lifting surfaces.

  20. Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation.

    PubMed

    Silveira, Rodrigo L; Stoyanov, Stanislav R; Gusarov, Sergey; Skaf, Munir S; Kovalenko, Andriy

    2015-01-02

    Plant biomass recalcitrance, a major obstacle to achieving sustainable production of second generation biofuels, arises mainly from the amorphous cell-wall matrix containing lignin and hemicellulose assembled into a complex supramolecular network that coats the cellulose fibrils. We employed the statistical-mechanical, 3D reference interaction site model with the Kovalenko-Hirata closure approximation (or 3D-RISM-KH molecular theory of solvation) to reveal the supramolecular interactions in this network and provide molecular-level insight into the effective lignin-lignin and lignin-hemicellulose thermodynamic interactions. We found that such interactions are hydrophobic and entropy-driven, and arise from the expelling of water from the mutual interaction surfaces. The molecular origin of these interactions is carbohydrate-π and π-π stacking forces, whose strengths are dependent on the lignin chemical composition. Methoxy substituents in the phenyl groups of lignin promote substantial entropic stabilization of the ligno-hemicellulosic matrix. Our results provide a detailed molecular view of the fundamental interactions within the secondary plant cell walls that lead to recalcitrance.

  1. LIKELIHOOD RATIO TESTS OF HYPOTHESES ON MULTIVARIATE POPULATIONS, VOLUME 1, DISTRIBUTION THEORY--STATISTICAL MODELS FOR THE EVALUATION AND INTERPRETATION OF EDUCATIONAL CRITERIA, PART 4.

    ERIC Educational Resources Information Center

    SAW, J.G.

    THIS VOLUME DEALS WITH THE BIVARIATE NORMAL DISTRIBUTION. THE AUTHOR MAKES A DISTINCTION BETWEEN DISTRIBUTION AND DENSITY FROM WHICH HE DEVELOPS THE CONSEQUENCES OF THIS DISTINCTION FOR HYPOTHESIS TESTING. OTHER ENTRIES IN THIS SERIES ARE ED 003 044 AND ED 003 045. (JK)

  2. The Brazilian Air Force Uniform Distribution Process: Using Lean Thinking, Statistical Process Control and Theory of Constraints to Address Improvement Opportunities

    DTIC Science & Technology

    2015-03-26

    CONTROL AND THEORY OF CONSTRAINTS TO ADDRESS IMPROVEMENT OPPORTUNITIES THESIS MARCH 2015 Luciano Antonio Araujo dos Santos, Major, Brazilian...of Master of Science in Logistics and Supply Chain Management Luciano Antonio Araujo dos Santos Major, Brazilian Air Force March 2015... Araujo dos Santos Major, Brazilian Air Force Committee Membership: Dr. Jeffrey Ogden Chair Dr. Alan Johnson Member iv

  3. Fission fragment charge and mass distributions in 239Pu(n, f ) in the adiabatic nuclear energy density functional theory

    SciTech Connect

    Regnier, D.; Dubray, N.; Schunck, N.; Verriere, M.

    2016-05-13

    Here, accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics.

  4. Fission fragment charge and mass distributions in 239Pu(n, f ) in the adiabatic nuclear energy density functional theory

    SciTech Connect

    Regnier, D.; Dubray, N.; Schunck, N.; Verriere, M.

    2016-05-13

    Here, accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics.

  5. Mass extinction spectra and size distribution measurements of quartz and amorphous silica aerosol at 0.33-19 μm compared to modelled extinction using Mie, CDE, and T-matrix theories

    NASA Astrophysics Data System (ADS)

    Reed, Benjamin E.; Peters, Daniel M.; McPheat, Robert; Smith, Andrew J. A.; Grainger, R. G.

    2017-09-01

    Simultaneous measurements were made of the spectral extinction (from 0.33-19 μm) and particle size distribution of silica aerosol dispersed in nitrogen gas. Two optical systems were used to measure the extinction spectra over a wide spectral range: a Fourier transform spectrometer in the infrared and two diffraction grating spectrometers covering visible and ultraviolet wavelengths. The particle size distribution was measured using a scanning mobility particle sizer and an optical particle counter. The measurements were applied to one amorphous and two crsystalline silica (quartz) samples. In the infrared peak values of the mass extinction coefficient (MEC) of the crystalline samples were 1.63 ± 0.23 m2g-1 at 9.06 μm and 1.53 ± 0.26 m2g-1 at 9.14 μm with corresponding effective radii of 0.267 and 0.331 μm, respectively. For the amorphous sample the peak MEC value was 1.37 ± 0.18 m2g-1 at 8.98 μm and the effective radius of the particles was 0.374 μm. Using the measured size distribution and literature values of the complex refractive index as inputs, three scattering models were evaluated for modelling the extinction: Mie theory, the Rayleigh continuous distribution of ellipsoids (CDE) model, and T-matrix modelling of a distribution of spheroids. Mie theory provided poor fits to the infrared extinction of quartz (R2 < 0.19), although the discrepancies were significantly lower for Mie theory and the amorphous silica sample (R2 = 0.86). The CDE model provided improved fits in the infrared compared to Mie theory, with R2 > 0.82 for crsytalline sillica and R2 = 0.98 for amorphous silica. The T-matrix approach was able to fit the amorphous infrared extinction data with an R2 value of 0.995. Allowing for the possibility of reduced crystallinity in the milled crystal samples, using a mixture of amorphous and crystalline T-matrix cross-sections provided fits with R2 values greater than 0.97 for the infrared extinction of the crystalline samples.

  6. CIRCE2/DEKGEN2: A software package for facilitated optical analysis of 3-D distributed solar energy concentrators. Theory and user manual

    SciTech Connect

    Romero, V.J.

    1994-03-01

    CIRCE2 is a computer code for modeling the optical performance of three-dimensional dish-type solar energy concentrators. Statistical methods are used to evaluate the directional distribution of reflected rays from any given point on the concentrator. Given concentrator and receiver geometries, sunshape (angular distribution of incident rays from the sun), and concentrator imperfections such as surface roughness and random deviation in slope, the code predicts the flux distribution and total power incident upon the target. Great freedom exists in the variety of concentrator and receiver configurations that can be modeled. Additionally, provisions for shading and receiver aperturing are included.- DEKGEN2 is a preprocessor designed to facilitate input of geometry, error distributions, and sun models. This manual describes the optical model, user inputs, code outputs, and operation of the software package. A user tutorial is included in which several collectors are built and analyzed in step-by-step examples.

  7. Communication: direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O((3)P) + CH4 reactions.

    PubMed

    Czakó, Gábor

    2014-06-21

    Motivated by a recent experiment [H. Pan and K. Liu, J. Chem. Phys. 140, 191101 (2014)], we report a quasiclassical trajectory study of the O((3)P) + CH4(vk = 0, 1) → OH + CH3 [k = 1 and 3] reactions on an ab initio potential energy surface. The computed angular distributions and cross sections correlated to the OH(v = 0, 1) + CH3(v = 0) coincident product states can be directly compared to experiment for O + CH4(v3 = 0, 1). Both theory and experiment show that the ground-state reaction is backward scattered, whereas the angular distributions shift toward sideways and forward directions upon antisymmetric stretching (v3) excitation of the reactant. Theory predicts similar behavior for the O + CH4(v1 = 1) reaction. The simulations show that stretching excitation enhances the reaction up to about 15 kcal/mol collision energy, whereas the O + CH4(vk = 1) reactions produce smaller cross sections for OH(v = 1) + CH3(v = 0) than those of O + CH4(v = 0) → OH(v = 0) + CH3(v = 0). The former finding agrees with experiment and the latter awaits for confirmation. The computed cold OH rotational distributions of O + CH4(v = 0) are in good agreement with experiment.

  8. Communication: Direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O({sup 3}P) + CH{sub 4} reactions

    SciTech Connect

    Czakó, Gábor

    2014-06-21

    Motivated by a recent experiment [H. Pan and K. Liu, J. Chem. Phys. 140, 191101 (2014)], we report a quasiclassical trajectory study of the O({sup 3}P) + CH{sub 4}(v{sub k} = 0, 1) → OH + CH{sub 3} [k = 1 and 3] reactions on an ab initio potential energy surface. The computed angular distributions and cross sections correlated to the OH(v = 0, 1) + CH{sub 3}(v = 0) coincident product states can be directly compared to experiment for O + CH{sub 4}(v{sub 3} = 0, 1). Both theory and experiment show that the ground-state reaction is backward scattered, whereas the angular distributions shift toward sideways and forward directions upon antisymmetric stretching (v{sub 3}) excitation of the reactant. Theory predicts similar behavior for the O + CH{sub 4}(v{sub 1} = 1) reaction. The simulations show that stretching excitation enhances the reaction up to about 15 kcal/mol collision energy, whereas the O + CH{sub 4}(v{sub k} = 1) reactions produce smaller cross sections for OH(v = 1) + CH{sub 3}(v = 0) than those of O + CH{sub 4}(v = 0) → OH(v = 0) + CH{sub 3}(v = 0). The former finding agrees with experiment and the latter awaits for confirmation. The computed cold OH rotational distributions of O + CH{sub 4}(v = 0) are in good agreement with experiment.

  9. Communication: Direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O(3P) + CH4 reactions

    NASA Astrophysics Data System (ADS)

    Czakó, Gábor

    2014-06-01

    Motivated by a recent experiment [H. Pan and K. Liu, J. Chem. Phys. 140, 191101 (2014)], we report a quasiclassical trajectory study of the O(3P) + CH4(vk = 0, 1) → OH + CH3 [k = 1 and 3] reactions on an ab initio potential energy surface. The computed angular distributions and cross sections correlated to the OH(v = 0, 1) + CH3(v = 0) coincident product states can be directly compared to experiment for O + CH4(v3 = 0, 1). Both theory and experiment show that the ground-state reaction is backward scattered, whereas the angular distributions shift toward sideways and forward directions upon antisymmetric stretching (v3) excitation of the reactant. Theory predicts similar behavior for the O + CH4(v1 = 1) reaction. The simulations show that stretching excitation enhances the reaction up to about 15 kcal/mol collision energy, whereas the O + CH4(vk = 1) reactions produce smaller cross sections for OH(v = 1) + CH3(v = 0) than those of O + CH4(v = 0) → OH(v = 0) + CH3(v = 0). The former finding agrees with experiment and the latter awaits for confirmation. The computed cold OH rotational distributions of O + CH4(v = 0) are in good agreement with experiment.

  10. Calculation of composition distribution of ultrafine ion-H2O-H2SO4 clusters using a modified binary ion nucleation theory

    NASA Technical Reports Server (NTRS)

    Singh, J. J.; Smith, A. S.; Chan, L. Y.; Yue, G. K.

    1982-01-01

    Thomson's ion nucleation theory was modified to include the effects of curvature dependence of the microscopic surface tension of field dependent, nonlinear, dielectric properties of the liquid; and of sulfuric acid hydrate formation in binary mixtures of water and sulfuric acid vapors. The modified theory leads to a broadening of the ion cluster spectrum, and shifts it towards larger numbers of H2O and H2SO4 molecules. Whether there is more shifting towards larger numbers of H2O or H2SO4 molecules depends on the relative humidity and relative acidity of the mixture. Usually, a broadening of the spectrum is accompanied by a lowering of the mean cluster intensity. For fixed values of relative humidity and relative acidity, a similar broadening pattern is observed when the temperature is lowered. These features of the modified theory illustrate that a trace of sulfuric acid can facilitate the formation of ultrafine, stable, prenucleation ion clusters as well as the growth of the prenucleation ion clusters towards the critical saddle point conditions, even with low values of relative humidity and relative acidity.

  11. A multi-gate time-of-flight technique for estimation of temperature distribution in heated tissue: theory and computer simulation.

    PubMed

    Sun, Z; Ying, H

    1999-02-01

    Non-invasive determination of temperature distribution in biological media is important in many heating-related studies, such as thermal treatment. In this paper, we present an in vitro ultrasound technique for estimation of temperature distribution in heated tissue. Our technique consists of two major steps: (1) using multiple time gates to track echo signals scattered from tissue regions at different depths; (2) estimating temperature distribution based on heating-induced changes of arrival times of echo signals scattered from the targeted tissue regions. We use the conventional cross-correlation approach to track echoes. For temperature estimation, we have developed an iterative method that takes into account the influences of thermal expansion and heating-induced change in the speed of sound on the time of flight. We have introduced a concept of thermal sensitivity of the time of flight and used it to derive a theoretical formula that relates the achievable accuracy on the estimation of tissue temperature to seven parameters. The seven parameters are tissue thermal sensitivity of the time of flight, signal-to-noise ratio, bandwidth and center frequency of the signal, degree of signal decorrelation induced by changes in tissue physical properties during tissue heating, and widths and spacing of the time gates. We tested our technique by computer simulation, using a random discrete scatterer model and temperature distribution data acquired in our laser heating experiments on prostate tissue of live dog. Simulation results showed that our technique could accurately estimate the temperature distribution in the heated tissue. Our technique is fast in terms of computation and could be used as a research tool for in vitro real-time monitoring of temperature distribution in tissue under hyperthermal heating.

  12. Racemic fluids of hard molecules

    NASA Astrophysics Data System (ADS)

    Vatamanu, J.; Cann, N. M.

    2001-05-01

    The structure in four racemic fluids is explored using two integral equation theories: the reference interaction site method (RISM) [D. Chandler and H. C. Andersen, J. Chem. Phys. 57, 1930 (1972)] and the diagrammatically correct theory of Chandler, Silbey, and Ladanyi (CSL) [D. Chandler, R. Silbey, and B. M. Ladanyi, Mol. Phys. 46, 1335 (1982)]. Discrimination is measured by comparison of site pair distributions for sites on identical molecules with the corresponding distributions for sites on mirror-image molecules. We find that discrimination is largest for distributions between the smallest sites in the molecules. Between racemates, those consisting of more asymmetrical chiral molecules (i.e., with a bigger range of site sizes and bond lengths) show the largest discrimination. The indirect correlation function is shown to be nondiscriminating in racemates. Further, exact relationships between like-like and like-unlike differences in the other pair functions have been obtained. From these, the importance of the bridge functions in discrimination is evident. The CSL theory always satisfies the exact relationships, even with approximate bridge diagrams. RISM theory cannot satisfy these exact limits regardless of density and closure relation. We have found that RISM theory predicts qualitatively incorrect pair distributions at low densities, but that the difference in the distributions is more accurate. All bridge diagrams which contribute to O(ρo) have been enumerated and evaluated. Inclusion of these diagrams into the CSL theory leads to exact results at low density. However, we find that the inclusion of the ρo diagrams has dramatically improved the quality of the CSL theory at all densities.

  13. A hybrid density functional theory study of the anion distribution and applied electronic properties of the LaTiO2N semiconductor photocatalyst.

    PubMed

    Wang, Xin; Li, Zhaosheng; Zou, Zhigang

    2015-07-15

    Although the crystallographic space group has been determined, detailed first principles calculations of the LaTiO2N semiconductor photocatalyst crystal have not been performed because of the nitrogen/oxygen sosoloid-like anion distribution. In this study, based on the Heyd-Scuseria-Ernzerhof method and experimental anion content, we present the possibility of determining detailed information about the LaTiO2N sosoloid-like anion distribution by dividing the anions into possible primitive cells. The detailed information about the anion distribution based on the characteristics of the energetically acceptable primitive cell structures suggests that the LaTiO2N structure is composed of aperiodic stacks of six building-block primitive cells, the non-vacancy primitive cells are located at the surface as effective photoreaction sites, and vacancy structures are located in the bulk. The surface oxide-rich structures increase the near-surface conduction band minimum rise and strengthen photoelectron transport to the bulk, while the content of the bulk vacancy structures should be balanced because of being out of photoreactions. This study is expected to provide a different perspective to understanding the LaTiO2N sosoloid-like anion distribution.

  14. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.

    PubMed

    Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro

    2014-12-09

    We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.

  15. Investigation of the full spectrum phonon lifetime in thin silicon films from the bulk spectral phonon mean-free-path distribution by using kinetic theory

    NASA Astrophysics Data System (ADS)

    Jin, Jae Sik

    2017-03-01

    Phonon dynamics in nanostructures is critically important to thermoelectric and optoelectronic devices because it determines the transport and other crucial properties. However, accurately evaluating the phonon lifetimes is extremely difficult. This study reports on the development of a new semi-empirical method to estimate the full-spectrum phonon lifetimes in thin silicon films at room temperature based on the experimental data on the phonon mean-free-path spectrum in bulk silicon and a phenomenological consideration of phonon transport in thin films. The bulk of this work describes the theory and the validation; then, we discuss the trend of the phonon lifetimes in thin silicon films when their thicknesses decrease.

  16. Angular distribution for electron excitation of the 4(2)S yields 4(2)P transition in Zn II - Comparison of experiment and theory

    NASA Technical Reports Server (NTRS)

    Chutjian, A.; Msezane, A. Z.; Henry, R. J. W.

    1983-01-01

    Differential electron-scattering cross sections for inelastic excitation of an ion have been measured for the first time. Experiments were carried out in a cross electron-ion beam geometry for the 4(2)S yields 4(2)P transition in Zn II at 75 eV. In addition, differential cross sections were calculated at energies between 15 and 100 eV in a five-state close-coupling approximation in which 4s, 4p, 3d(9)4s(2), 5s, and 4 d states were included. Agreement in shape between theory and experiment at 75 eV is excellent.

  17. Uranyl Solvation by a Three-Dimensional Reference Interaction Site Model.

    PubMed

    Matveev, Alexei; Li, Bo; Rösch, Notker

    2015-08-13

    We report an implementation of the three-dimensional reference interaction site model (3D RISM) that in particular addresses the treatment of the long-range Coulomb field of charged species, represented by point charges and/or a distributed charge density. A comparison of 1D and 3D results for atomic ions demonstrates a reasonable accuracy, even for a moderate size of the unit cell and a moderate grid resolution. In an application to uranyl complexes with 4-6 explicit aqua ligands and an implicit bulk solvent modeled by RISM, we show that the 3D technique is not susceptible to the deficiencies of the 1D technique exposed in our previous work [Li, Matveev, Krüger, Rösch, Comp. Theor. Chem. 2015, 1051, 151]. The 3D method eliminates the artificial superposition of explicit aqua ligands and the RISM medium and predicts essentially the same values for uranyl and uranyl-water bond lengths as a state-of-the-art polarizable continuum model. With the first solvation shell treated explicitly, the observables are nearly independent of the order of the closure relationship used when solving the set of integral equations for the various distribution functions. Furthermore, we calculated the activation barrier of water exchange with a hybrid approach that combines the 3D RISM model for the bulk aqueous solvent and a quantum mechanical description (at the level of electronic density functional theory) of uranyl interacting with explicitly represented water molecules. The calculated result agrees very well with experiment and the best theoretical estimates.

  18. String Theory and Gauge Theories

    SciTech Connect

    Maldacena, Juan

    2009-02-20

    We will see how gauge theories, in the limit that the number of colors is large, give string theories. We will discuss some examples of particular gauge theories where the corresponding string theory is known precisely, starting with the case of the maximally supersymmetric theory in four dimensions which corresponds to ten dimensional string theory. We will discuss recent developments in this area.

  19. First estimates of volume distribution of HF-pump enhanced emissions at 6300 and 5577 Å: a comparison between observations and theory

    NASA Astrophysics Data System (ADS)

    Gustavsson, B.; Kosch, M.; Wong, A.; Pedersen, T.; Heinselman, C.; Mutiso, C.; Bristow, B.; Hughes, J.; Wang, W.

    2008-12-01

    We present bi-static observations of radio-wave induced optical emissions at 6300 and 5577 Å from a night-time radio-induced optical emission ionospheric pumping experiment at the HIPAS (Fairbanks) facility in Alaska. The optical observations were made at HIPAS and from HAARP located 285 km south-east. From these observations the altitude distribution of the emissions is estimated with tomography-like methods. These estimates are compared with theoretical models. Other diagnostics used to support the theoretical calculations include the new Poker Flat AMISR UHF radar near HIPAS. We find that the altitude distribution of the emissions agree with electron transport modeling with a source of accelerated electrons located 20 km below the upper-hybrid altitude.

  20. Distributed Optimization

    NASA Technical Reports Server (NTRS)

    Macready, William; Wolpert, David

    2005-01-01

    We demonstrate a new framework for analyzing and controlling distributed systems, by solving constrained optimization problems with an algorithm based on that framework. The framework is ar. information-theoretic extension of conventional full-rationality game theory to allow bounded rational agents. The associated optimization algorithm is a game in which agents control the variables of the optimization problem. They do this by jointly minimizing a Lagrangian of (the probability distribution of) their joint state. The updating of the Lagrange parameters in that Lagrangian is a form of automated annealing, one that focuses the multi-agent system on the optimal pure strategy. We present computer experiments for the k-sat constraint satisfaction problem and for unconstrained minimization of NK functions.

  1. Time-variable transit time distributions and transport: Theory and application to storage-dependent transport of chloride in a watershed

    NASA Astrophysics Data System (ADS)

    Harman, Ciaran J.

    2015-01-01

    Transport processes and pathways through many hydrodynamic systems vary over time, often driven by variations in total water storage. This paper develops a very general approach to modeling unsteady transport through an arbitrary control volume (such as a watershed) that accounts for temporal variability in the underlying transport dynamics. Controls on the selection of discharge from stored water are encapsulated in probability distributions ΩQ>(ST,t>) of age-ranked storage ST (the volume of water in storage ranked from youngest to oldest). This framework is applied to a long-term record of rainfall and streamflow chloride in a small, humid watershed at Plynlimon, UK. While a time-invariant gamma distribution for ΩQ produced a good fit to data, the fit was significantly improved when the distribution was allowed to vary with catchment storage. However, the variation was inverse to that of a "well-mixed" system where storage has a pure dilution effect. Discharge at high storage was predicted to contain a larger fraction of recent event water than at low storage. The effective volume of storage involved in transport was 3411 mm at mean catchment wetness, but declined by 71 mm per 1 mm of additional catchment storage, while the fraction of event water in discharge increased by 1.4%. This "inverse storage effect" is sufficient to reproduce the observed long-memory 1/f fractal spectral structure of stream chloride. Metrics quantifying the strength and direction of storage effects are proposed as useful signatures, and point toward a unified framework for observing and modeling coupled watershed flow and transport.

  2. Vertical motion of a charged colloidal particle near an AC polarized electrode with a nonuniform potential distribution: theory and experimental evidence.

    PubMed

    Fagan, Jeffrey A; Sides, Paul J; Prieve, Dennis C

    2004-06-08

    Electroosmotic flow in the vicinity of a colloidal particle suspended over an electrode accounts for observed changes in the average height of the particle when the electrode passes alternating current at 100 Hz. The main findings are (1) electroosmotic flow provides sufficient force to move the particle and (2) a phase shift between the purely electrical force on the particle and the particle's motion provides evidence of an E2 force acting on the particle. The electroosmotic force in this case arises from the boundary condition applied when faradaic reactions occur on the electrode. The presence of a potential-dependent electrode reaction moves the likely distribution of electrical current at the electrode surface toward uniform current density around the particle. In the presence of a particle the uniform current density is associated with a nonuniform potential; thus, the electric field around the particle has a nonzero radial component along the electrode surface, which interacts with unbalanced charge in the diffuse double layer on the electrode to create a flow pattern and impose an electroosmotic-flow-based force on the particle. Numerical solutions are presented for these additional height-dependent forces on the particle as a function of the current distribution on the electrode and for the time-dependent probability density of a charged colloidal particle near a planar electrode with a nonuniform electrical potential boundary condition. The electrical potential distribution on the electrode, combined with a phase difference between the electric field in solution and the electrode potential, can account for the experimentally observed motion of particles in ac electric fields in the frequency range from approximately 10 to 200 Hz.

  3. Retrieval of droplet-size density distribution from multiple-field-of-view cross-polarized lidar signals: theory and experimental validation.

    PubMed

    Roy, G; Bissonnette, L; Bastille, C; Vallée, G

    1999-08-20

    Multiple-field-of-view (MFOV) secondary-polarization lidar signals are used to calculate the particle-size density distribution (PSD) at the base of a cloud. At the cloud base, multiple scattering is weak and single backscattering is predominant by many orders of magnitude. Because secondary polarization is a direct measure of multiple scattering, it is therefore advantageous to use secondary polarization. A mathematical relation among the PSD, the lidar fields of view, the scattering angles, and the angular depolarization is derived to facilitate use of secondary polarization. The model is supported by experimental MFOV lidar measurements carried out in a controlled environment, and its limitations and restrictions are discussed.

  4. Geographical Theories.

    ERIC Educational Resources Information Center

    Golledge, Reginald G.

    1996-01-01

    Discusses the origin of theories in geography and particularly the development of location theories. Considers the influence of economic theory on agricultural land use, industrial location, and geographic location theories. Explores a set of interrelated activities that show how the marketing process illustrates process theory. (MJP)

  5. Theoretical insights into nucleation of CO2 and CH4 hydrates for CO2 capture and storage.

    PubMed

    Wang, Xin; Sang, David K; Chen, Jian; Mi, Jianguo

    2014-12-28

    We present a hybrid three-dimensional (3D) theoretical approach, the density functional theory (DFT) integrated with the reference interaction site model (RISM), to investigate the nucleation of CO2 and CH4 hydrates. Within the theoretical framework, the 3D-RISM is applied to describe gas density distributions in hydrate cages, and the 3D-DFT is used to describe the interfacial structure and properties of the two hydrates, as well as their nucleation. The crystal-liquid phase equilibria of CO2 and CH4 hydrates are predicted by the hybrid 3D-DFT-RISM, and compared with the available experimental data to examine the theoretical model. In particular, the local and interfacial structure and properties, the critical nucleus radii and free-energy barriers at moderate concentration supersaturation are presented to analyze their nucleation. The formation enthalpies for the two hydrates are calculated to evaluate the possibility of CO2 storage by CH4-CO2 replacement in hydrate.

  6. A scaling theory for the size distribution of emitted dust aerosols suggests climate models underestimate the size of the global dust cycle.

    PubMed

    Kok, Jasper F

    2011-01-18

    Mineral dust aerosols impact Earth's radiation budget through interactions with clouds, ecosystems, and radiation, which constitutes a substantial uncertainty in understanding past and predicting future climate changes. One of the causes of this large uncertainty is that the size distribution of emitted dust aerosols is poorly understood. The present study shows that regional and global circulation models (GCMs) overestimate the emitted fraction of clay aerosols (< 2 μm diameter) by a factor of ∼2-8 relative to measurements. This discrepancy is resolved by deriving a simple theoretical expression of the emitted dust size distribution that is in excellent agreement with measurements. This expression is based on the physics of the scale-invariant fragmentation of brittle materials, which is shown to be applicable to dust emission. Because clay aerosols produce a strong radiative cooling, the overestimation of the clay fraction causes GCMs to also overestimate the radiative cooling of a given quantity of emitted dust. On local and regional scales, this affects the magnitude and possibly the sign of the dust radiative forcing, with implications for numerical weather forecasting and regional climate predictions in dusty regions. On a global scale, the dust cycle in most GCMs is tuned to match radiative measurements, such that the overestimation of the radiative cooling of a given quantity of emitted dust has likely caused GCMs to underestimate the global dust emission rate. This implies that the deposition flux of dust and its fertilizing effects on ecosystems may be substantially larger than thought.

  7. Structural-acoustic model of a rectangular plate-cavity system with an attached distributed mass and internal sound source: Theory and experiment

    NASA Astrophysics Data System (ADS)

    Pirnat, Miha; Čepon, Gregor; Boltežar, Miha

    2014-03-01

    In this paper three approaches are combined to develop a structural-acoustic model of a rectangular plate-cavity system with an attached distributed mass and internal sound source. The first approach results from a recently presented analysis based on the Rayleigh-Ritz method and is used to circumvent the difficulties in obtaining the natural frequencies and mode shapes of a plate with an attached, distributed mass. Furthermore, different plate boundary conditions can be accommodated. The resulting mode shapes are defined as continuous functions; this is advantageous as they can be directly used in the second approach, i.e., the classic modal-interaction approach in order to obtain the coupled equations of the system. Finally, in the third approach a group of point sources emitting a pressure pulse in the time domain is used to model an internal sound source. For the validation of the developed model an experiment was conducted in two configurations using a simply supported aluminium plate and a clamped plate coupled with a plexiglas box containing a loudspeaker. Good agreement was found between the analytical and experimental data.

  8. Educational Theory

    ERIC Educational Resources Information Center

    Schubert, Leo

    1973-01-01

    Briefly describes two antagonistic learning theories: the Association Theory proposed by Skinner and the Field or Cognitive Theory supported by Piaget. Suggests the need for consistency in theoretical approach in the teaching of science at the college level. (JR)

  9. Two-component density functional theory within the projector augmented-wave approach: Accurate and self-consistent computations of positron lifetimes and momentum distributions

    NASA Astrophysics Data System (ADS)

    Wiktor, Julia; Jomard, Gérald; Torrent, Marc

    2015-09-01

    Many techniques have been developed in the past in order to compute positron lifetimes in materials from first principles. However, there is still a lack of a fast and accurate self-consistent scheme that could handle accurately the forces acting on the ions induced by the presence of the positron. We will show in this paper that we have reached this goal by developing the two-component density functional theory within the projector augmented-wave (PAW) method in the open-source code abinit. This tool offers the accuracy of the all-electron methods with the computational efficiency of the plane-wave ones. We can thus deal with supercells that contain few hundreds to thousands of atoms to study point defects as well as more extended defects clusters. Moreover, using the PAW basis set allows us to use techniques able to, for instance, treat strongly correlated systems or spin-orbit coupling, which are necessary to study heavy elements, such as the actinides or their compounds.

  10. An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories

    NASA Astrophysics Data System (ADS)

    Liu, Jian; Miller, William H.

    2011-03-01

    We have reformulated and generalized our recent work [J. Liu and W. H. Miller, J. Chem. Phys. 126, 234110 (2007)] into an approach for generating a family of trajectory-based dynamics methods in the phase space formulation of quantum mechanics. The approach (equilibrium Liouville dynamics) is in the spirit of Liouville's theorem in classical mechanics. The trajectory-based dynamics is able to conserve the quantum canonical distribution for the thermal equilibrium system and approaches classical dynamics in the classical (ℏ → 0), high temperature (β → 0), and harmonic limits. Equilibrium Liouville dynamics provides the framework for the development of novel theoretical/computational tools for studying quantum dynamical effects in large/complex molecular systems.

  11. The Normal-Theory and Asymptotic Distribution-Free (ADF) Covariance Matrix of Standardized Regression Coefficients: Theoretical Extensions and Finite Sample Behavior.

    PubMed

    Jones, Jeff A; Waller, Niels G

    2015-06-01

    Yuan and Chan (Psychometrika, 76, 670-690, 2011) recently showed how to compute the covariance matrix of standardized regression coefficients from covariances. In this paper, we describe a method for computing this covariance matrix from correlations. Next, we describe an asymptotic distribution-free (ADF; Browne in British Journal of Mathematical and Statistical Psychology, 37, 62-83, 1984) method for computing the covariance matrix of standardized regression coefficients. We show that the ADF method works well with nonnormal data in moderate-to-large samples using both simulated and real-data examples. R code (R Development Core Team, 2012) is available from the authors or through the Psychometrika online repository for supplementary materials.

  12. An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories.

    PubMed

    Liu, Jian; Miller, William H

    2011-03-14

    We have reformulated and generalized our recent work [J. Liu and W. H. Miller, J. Chem. Phys. 126, 234110 (2007)] into an approach for generating a family of trajectory-based dynamics methods in the phase space formulation of quantum mechanics. The approach (equilibrium Liouville dynamics) is in the spirit of Liouville's theorem in classical mechanics. The trajectory-based dynamics is able to conserve the quantum canonical distribution for the thermal equilibrium system and approaches classical dynamics in the classical (ℏ → 0), high temperature (β → 0), and harmonic limits. Equilibrium Liouville dynamics provides the framework for the development of novel theoretical∕computational tools for studying quantum dynamical effects in large∕complex molecular systems.

  13. The Power of Micro Urban Structures, Theory of EEPGC - the Micro Urban Energy Distribution Model as a Planning Tool for Sustainable City Development

    NASA Astrophysics Data System (ADS)

    Tkáč, Štefan

    2015-11-01

    To achieve the smart growth and equitable development in the region, urban planners should consider also lateral energies represented by the energy urban models like further proposed EEPGC focused on energy distribution via connections among micro-urban structures, their onsite renewable resources and the perception of micro-urban structures as decentralized energy carriers based on pre industrialized era. These structures are still variously bound when part of greater patterns. After the industrial revolution the main traded goods became energy in its various forms. The EEPGC is focused on sustainable energy transportation distances between the villages and the city, described by the virtual "energy circles". This more human scale urbanization, boost the economy in micro-urban areas, rising along with clean energy available in situ that surely gives a different perspective to human quality of life in contrast to overcrowded multicultural mega-urban structures facing generations of problems and struggling to survive as a whole.

  14. Exact relativistic kinetic theory of the full unstable spectrum of an electron-beam-plasma system with Maxwell-Juettner distribution functions

    SciTech Connect

    Bret, A.; Gremillet, L.; Benisti, D.

    2010-03-15

    Following a recent Letter by Bret et al. [Phys. Rev. Lett. 100, 205008 (2008)], we present a detailed report of the entire unstable k spectrum of a relativistic collisionless beam-plasma system within a fully kinetic framework. In contrast to a number of previously published studies, our linear analysis makes use of smooth momentum distribution functions of the Maxwell-Juettner form. The three competing classes of instabilities, namely, two-stream, filamentation, and oblique modes, are dealt with in a unified manner, no approximation being made regarding the beam-plasma densities, temperatures, and drift energies. We investigate the hierarchy between the competing modes, paying particular attention to the relatively poorly known quasielectrostatic oblique modes in the regime where they govern the system. The properties of the fastest growing oblique modes are examined in terms of the system parameters and compared to those of the dominant two-stream and filamentation modes.

  15. Toward Connecting Core-Collapse Supernova Theory with Observations: Nucleosynthetic Yields and Distribution of Elements in a 15 M⊙ Blue Supergiant Progenitor with SN 1987A Energetics

    NASA Astrophysics Data System (ADS)

    Plewa, Tomasz; Handy, Timothy; Odrzywolek, Andrzej

    2014-03-01

    We compute and discuss the process of nucleosynthesis in a series of core-collapse explosion models of a 15 solar mass, blue supergiant progenitor. We obtain nucleosynthetic yields and study the evolution of the chemical element distribution from the moment of core bounce until young supernova remnant phase. Our models show how the process of energy deposition due to radioactive decay modifies the dynamics and the core ejecta structure on small and intermediate scales. The results are compared against observations of young supernova remnants including Cas A and the recent data obtained for SN 1987A. The work has been supported by the NSF grant AST-1109113 and DOE grant DE-FG52-09NA29548. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the U.S. DoE under Contract No. DE-AC02-05CH11231.

  16. Distributional Ecology of New Guinea Birds: Recent ecological and biogeographical theories can be tested on the bird communities of New Guinea.

    PubMed

    Diamond, J M

    1973-02-23

    The concepts by which MacArthur and Wilson have transformed the science of ecology in the past decade, and the results of ecological studies such as mine on New Guinea bird communities, have implications for conservation policies. For example, primary tropical rain forest, the most species-rich and ecologically complex habitat on earth, has for millions of years served as the ultimate evolutionary source of the world's dominant plant and animal groups. Throughout the tropics today, the rain forests are being destroyed at a rate such that little will be left in a few decades. When the rain forests have been reduced to isolated tracts separated by open country, the distribution of obligate rain forest species will come to resemble bird distributions on New Guinea land-bridge islands after severing of the land bridges. The smaller the tract, the more rapidly will forest species tend to disappear and be replaced by the widespread second-growth species that least need protection (13). This ominous process is illustrated by Barro Colorado Island, a former hill in Panama that became an island when construction of the Panama Canal flooded surrounding valleys to create Gatun Lake. In the succeeding 60 years several forest bird species have already disappeared from Barro Colorado and been unable to recolonize across the short intervening water gap from the forest on the nearby shore of Gatun Lake. The consequences of the species-area relation (Fig. 1) should be taken into consideration during the planning of tropical rain forest parks (13). In a geographical area that is relatively homogeneous with regard to the fauna, one large park would be preferable to an equivalent area in the form of several smaller parks. Continuous nonforest strips through the park (for example, wide highway swaths) would convert one rain forest "island" into two half-size islands and should be avoided. If other considerations require that an area be divided into several small parks, connecting them

  17. A scaling theory for the size distribution of emitted dust aerosols suggests climate models underestimate the size of the global dust cycle

    PubMed Central

    Kok, Jasper F.

    2011-01-01

    Mineral dust aerosols impact Earth’s radiation budget through interactions with clouds, ecosystems, and radiation, which constitutes a substantial uncertainty in understanding past and predicting future climate changes. One of the causes of this large uncertainty is that the size distribution of emitted dust aerosols is poorly understood. The present study shows that regional and global circulation models (GCMs) overestimate the emitted fraction of clay aerosols (< 2 μm diameter) by a factor of ∼2–8 relative to measurements. This discrepancy is resolved by deriving a simple theoretical expression of the emitted dust size distribution that is in excellent agreement with measurements. This expression is based on the physics of the scale-invariant fragmentation of brittle materials, which is shown to be applicable to dust emission. Because clay aerosols produce a strong radiative cooling, the overestimation of the clay fraction causes GCMs to also overestimate the radiative cooling of a given quantity of emitted dust. On local and regional scales, this affects the magnitude and possibly the sign of the dust radiative forcing, with implications for numerical weather forecasting and regional climate predictions in dusty regions. On a global scale, the dust cycle in most GCMs is tuned to match radiative measurements, such that the overestimation of the radiative cooling of a given quantity of emitted dust has likely caused GCMs to underestimate the global dust emission rate. This implies that the deposition flux of dust and its fertilizing effects on ecosystems may be substantially larger than thought. PMID:21189304

  18. Kinetic theory for charge-exchange spectroscopy: Effects of magnetic and electric fields on the distribution function after charge-exchange

    SciTech Connect

    Burrell, K. H.; Munoz Burgos, J. M.

    2012-07-15

    In plasmas equipped with neutral beam injection, excitation of atomic spectral lines via charge-exchange with neutral atoms is the basis of one of the standard plasma diagnostic techniques for ion density, temperature, and velocity. In order to properly interpret the spectroscopic results, one must consider the effects of the energy dependence of the charge-exchange cross-section as well as the motion of the ion after charge-exchange during the period when it is still in the excited state. This motion is affected by the electric and magnetic fields in the plasma. The present paper gives results for the velocity distribution function of the excited state ions and considers in detail the cross-section and ion motion effects on the post charge-exchange velocity. The expression for this velocity in terms of the charge-exchange cross-section and the pre charge-exchange velocity allows that latter velocity to be determined. The present paper is the first to consider the effect of the electric as well as the magnetic field and demonstrates that electric field and diamagnetic terms appear in the expression for the inferred velocity. The present formulation also leads to a novel technique for assessing the effect of the energy dependence of the charge-exchange cross-section on the inferred ion temperature.

  19. Angular distribution of different vibrational components of the X and B states reached after resonant Auger decay of core-excited H2O: Experiment and theory

    NASA Astrophysics Data System (ADS)

    Hjelte, I.; Karlsson, L.; Svensson, S.; De Fanis, A.; Carravetta, V.; Saito, N.; Kitajima, M.; Tanaka, H.; Yoshida, H.; Hiraya, A.; Koyano, I.; Ueda, K.; Piancastelli, M. N.

    2005-02-01

    Vibrationally resolved spectra have been obtained for the lowest-lying cationic states XB12,AA12, and BB22 of the water molecule reached after participator resonant Auger decay of core-excited states. The angular distribution has been measured of the first four vibrational components of the X state in the photon energy regions including the O 1s →4a1 and the O 1s→2b2 core excitations, and for different portions of the vibrational envelope of the B state in the photon energy region including the O 1s→2b2 core excitation. For the X state, a large relative spread in β values of the different vibrational components is observed across both resonances. For the B state, a very different trend is observed for the high binding energy side and the low binding energy side of the related spectral feature as a function of photon energy. A theoretical method based on the scattering K matrix has been used to calculate both the photoabsorption spectrum and the β values, by taking both interference between direct and resonant photoemission and vibrational/lifetime interference into account. The numerical results show qualitative agreement with the trends detected in the experimental values and explain the conspicuous variations of the β values primarily in terms of coupling between direct and resonant photoemission by interaction terms of different sign for different final vibrational states.

  20. Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach

    DOE PAGES

    Stratford, Joshua M.; Mayo, Martin; Allan, Phoebe K.; ...

    2017-05-04

    Here, the alloying mechanism of high-capacity tin anodes for sodium-ion batteries is investigated using a combined theoretical and experimental approach. Ab initio random structure searching (AIRSS) and high-throughput screening using a species-swap method provide insights into a range of possible sodium–tin structures. These structures are linked to experiments using both average and local structure probes in the form of operando pair distribution function analysis, X-ray diffraction, and 23Na solid-state nuclear magnetic resonance (ssNMR), along with ex situ 119Sn ssNMR. Through this approach, we propose structures for the previously unidentified crystalline and amorphous intermediates. The first electrochemical process of sodium insertionmore » into tin results in the conversion of crystalline tin into a layered structure consisting of mixed Na/Sn occupancy sites intercalated between planar hexagonal layers of Sn atoms (approximate stoichiometry NaSn3). Following this, NaSn2, which is predicted to be thermodynamically stable by AIRSS, forms; this contains hexagonal layers closely related to NaSn3, but has no tin atoms between the layers. NaSn2 is broken down into an amorphous phase of approximate composition Na1.2Sn. Reverse Monte Carlo refinements of an ab initio molecular dynamics model of this phase show that the predominant tin connectivity is chains. Further reaction with sodium results in the formation of structures containing Sn–Sn dumbbells, which interconvert through a solid-solution mechanism. These structures are based upon Na5–xSn2, with increasing occupancy of one of its sodium sites commensurate with the amount of sodium added. ssNMR results indicate that the final product, Na15Sn4, can store additional sodium atoms as an off-stoichiometry compound (Na15+xSn4) in a manner similar to Li15Si4.« less

  1. On the relationship between band broadening and the particle-size distribution of the packing material in liquid chromatography: theory and practice.

    PubMed

    Gritti, Fabrice; Farkas, Tivadar; Heng, Josuah; Guiochon, Georges

    2011-11-11

    The influence of the particle size distribution (PSD) on the band broadening and the efficiency of packed columns is investigated on both theoretical and practical viewpoints. Each of the classical contributions to mass transfer kinetics, those due to longitudinal diffusion, eddy dispersion, and solid-liquid mass transfer resistance are measured and analyzed in terms of their expected and observed intensity as a function of the PSD of mixtures of the commercially available packing materials, 5 and 3 μm Luna-C₁₈ particles (Phenomenex, Torrance, CA, USA). Six 4.6 mm × 150 mm columns were packed with different mixtures of these two materials. The efficiencies of these columns were measured for a non-retained and a retained analytes in a mixture of acetonitrile and water. The longitudinal diffusion coefficient was directly measured by the peak parking method. The solid-liquid mass transfer coefficient was measured from the combination of the peak parking method, the best model of effective diffusion coefficient and the actual PSDs of the different particle mixtures measured by Coulter counter experiments. The eddy diffusion term was measured according to a recently developed protocol, by numerical integration of the peak profiles. Our results clearly show that the PSD has no measurable impact on any of the coefficients of the van Deemter equation. On the contrary and surprisingly, adding a small fraction of large particles to a batch of small particles can improve the quality of the packing of the fine particles. Our results indirectly confirm that the success of sub-3 μm shell particles is due to the roughness of their external surface, which contributes to eliminate most of the nefarious wall effects.

  2. Near-Infrared Faint Galaxies in the Subaru Deep Field: Comparing the Theory with Observations for Galaxy Counts, Colors, and Size Distributions to K ~ 24.5

    NASA Astrophysics Data System (ADS)

    Totani, Tomonori; Yoshii, Yuzuru; Maihara, Toshinori; Iwamuro, Fumihide; Motohara, Kentaro

    2001-10-01

    Galaxy counts in the K band, (J-K) colors, and apparent size distributions of faint galaxies in the Subaru Deep Field (SDF) down to K~24.5 were studied in detail. Special attention has been paid to take into account various selection effects, including the cosmological dimming of surface brightness, to avoid any systematic bias that may be the origin of controversy in previously published results. We also tried to be very careful about systematic model uncertainties; we present a comprehensive survey of these systematic uncertainties and dependence on various parameters, and we have shown that the dominant factors to determine galaxy counts in this band are cosmology and number evolution. We found that the pure luminosity evolution (PLE) model is very consistent with all the SDF data down to K~22.5, without any evidence for number or size evolution in a low-density, Λ-dominated flat universe, which is now favored by various cosmological observations. On the other hand, a number evolution of galaxies with η~2, when invoked as the luminosity conserving mergers as φ*~(1+z)η and L*~(1+z)-η for all types of galaxies, is necessary to explain the data in the Einstein-de Sitter universe. If the popular Λ-dominated universe is taken for granted, our result then gives a strong constraint on the number evolution of giant elliptical or early-type galaxies to z~1-2 that must be met by any models in the hierarchically clustering universe, since such galaxies are the dominant population in this magnitude range (K<~22.5). A number evolution with η~1 is already difficult to reconcile with the data in this universe. On the other hand, number evolution of late-type galaxies and/or dwarf galaxies, which has been suggested by previous studies of optical galaxies, is allowed from the data. In the fainter magnitude range of K>~22.5, we found a slight excess of observed counts over the prediction of the PLE model when elliptical galaxies are treated as a single population. We

  3. A Transversely Isotropic Thermoelastic Theory

    NASA Technical Reports Server (NTRS)

    Arnold, S. M.

    1989-01-01

    A continuum theory is presented for representing the thermoelastic behavior of composites that can be idealized as transversely isotropic. This theory is consistent with anisotropic viscoplastic theories being developed presently at NASA Lewis Research Center. A multiaxial statement of the theory is presented, as well as plane stress and plane strain reductions. Experimental determination of the required material parameters and their theoretical constraints are discussed. Simple homogeneously stressed elements are examined to illustrate the effect of fiber orientation on the resulting strain distribution. Finally, the multiaxial stress-strain relations are expressed in matrix form to simplify and accelerate implementation of the theory into structural analysis codes.

  4. Packaging Theory.

    ERIC Educational Resources Information Center

    Williams, Jeffrey

    1994-01-01

    Considers the recent flood of anthologies of literary criticism and theory as exemplifications of the confluence of pedagogical concerns, economics of publishing, and other historical factors. Looks specifically at how these anthologies present theory. Cites problems with their formatting theory and proposes alternative ways of organizing theory…

  5. In defence of the right shift theory.

    PubMed

    Annett, M

    1996-02-01

    The right shift (RS) theory of a gene for left-cerebral dominance which increases the probability of right-handedness is outlined, together with two proposed alternatives, the 1985a genetic theory of McManus and the 1993 developmental instability theory of Yeo and Gangestad. Similarities and differences among the three theories are reviewed. Both of the genetic theories can predict the distribution of handedness in families and in twins more efficiently than the developmental instability theory, and the RS theory better than the McManus theory.

  6. Grounded theory.

    PubMed

    Harris, Tina

    2015-04-29

    Grounded theory is a popular research approach in health care and the social sciences. This article provides a description of grounded theory methodology and its key components, using examples from published studies to demonstrate practical application. It aims to demystify grounded theory for novice nurse researchers, by explaining what it is, when to use it, why they would want to use it and how to use it. It should enable nurse researchers to decide if grounded theory is an appropriate approach for their research, and to determine the quality of any grounded theory research they read.

  7. A Computability Theory for Distributed Systems.

    DTIC Science & Technology

    1986-03-13

    the following two elementary properties. * [p] is an equivalence relation over system computations. * For z a prefix of V, there is an event on p...assumption. C1 CO ’ We note that the two conditions in the last sentence of the theorem are not exclusive. Con-Obserration I. Any occurrence of "P" in a...Basic Tense Logic, in D. Gab- 10~th POPL (1983) 141-1,54. bay and F. Guenthner (eds.) Handbook of [MP31 Manna, Z., Pnueli, A. - Verification of Con

  8. Investigations on average and local structures of Li(Li1/6Mn1/2Ni1/6Co1/6)O2 by the pair distribution function and the density functional theory

    NASA Astrophysics Data System (ADS)

    Idemoto, Yasushi; Akatsuka, Kazumasa; Kitamura, Naoto

    2015-12-01

    We synthesize Li(Li1/6Mn1/2Ni1/6Co1/6)O2 with a coprecipitation method, and study the electrochemical properties and the atomic configuration by means of galvanostatic charge-discharge test, neutron total scatterings, and the density functional theory calculation. From the average-structure analysis using the Bragg profile, that is, the Rietveld analysis, it is found that the sample has the Li2MnO3-type layered structure (space group; C2/m) and Ni and Co exist at both the two sites (4g and 2b sites) in the transition-metal layer. The DFT calculation indicates that there is a local atomic ordering denoted as LiMn6 in the transition-metal layer in the same way as Li2MnO3. Moreover, such a local structure can explain a reduced pair distribution function, G(r), derived from neutron total scatterings. Detailed investigation on the G(r) also suggests a local distortion along the c axis perpendicular to the layer.

  9. Multielectron effects in the photoelectron momentum distribution of noble-gas atoms driven by visible-to-infrared-frequency laser pulses: A time-dependent density-functional-theory approach

    NASA Astrophysics Data System (ADS)

    Murakami, Mitsuko; Zhang, G. P.; Chu, Shih-I.

    2017-05-01

    We present the photoelectron momentum distributions (PMDs) of helium, neon, and argon atoms driven by a linearly polarized, visible (527-nm) or near-infrared (800-nm) laser pulse (20 optical cycles in duration) based on the time-dependent density-functional theory (TDDFT) under the local-density approximation with a self-interaction correction. A set of time-dependent Kohn-Sham equations for all electrons in an atom is numerically solved using the generalized pseudospectral method. An effect of the electron-electron interaction driven by a visible laser field is not recognizable in the helium and neon PMDs except for a reduction of the overall photoelectron yield, but there is a clear difference between the PMDs of an argon atom calculated with the frozen-core approximation and TDDFT, indicating an interference of its M -shell wave functions during the ionization. Furthermore, we find that the PMDs of degenerate p states are well separated in intensity when driven by a near-infrared laser field, so that the single-active-electron approximation can be adopted safely.

  10. Toward a true spatial model evaluation in distributed hydrological modeling: Kappa statistics, Fuzzy theory, and EOF-analysis benchmarked by the human perception and evaluated against a modeling case study

    NASA Astrophysics Data System (ADS)

    Koch, Julian; Jensen, Karsten Høgh; Stisen, Simon

    2015-02-01

    The hydrological modeling community is aware that the validation of distributed hydrological models has to move beyond aggregated performance measures, like hydrograph assessment by means of Nash-Suitcliffe efficiency toward a true spatial model validation. Remote sensing facilitates continuous data and can be measured on a similar spatial scale as the predictive scale of the hydrological model thereby it can serve as suitable data for the spatial validation. The human perception is often described as a very reliable and well-trained source for pattern comparison, which this study wants to exploit. A web-based survey that is interpreted based on approximately 200 replies reflects the consensus of the human perception on map comparisons of a reference map and 12 synthetic perturbations. The resulting similarity ranking can be used as a reference to benchmark various spatial performance metrics. This study promotes Fuzzy theory as a suitable approach because it considers uncertainties related to both location and value in the simulated map. Additionally, an EOF-analysis (Empirical Orthogonal Function) is conducted to decompose the map comparison into its similarities and dissimilarities. A modeling case study serves to further examine the metrics capability to assess the goodness of fit between simulated and observed land surface temperature maps. The EOF-analysis unambiguously identifies a systematic depth to groundwater table-related model deficiency. Kappa statistic extended by Fuzziness is a suitable and commonly applied measure for map comparison. However, its apparent bias sensitivity limits it's capability as a diagnostic tool to detect the distinct deficiency.

  11. Combined linear theory/impact theory method for analysis and design of high speed configurations

    NASA Technical Reports Server (NTRS)

    Brooke, D.; Vondrasek, D. V.

    1980-01-01

    Pressure distributions on a wing body at Mach 4.63 are calculated. The combined theory is shown to give improved predictions over either linear theory or impact theory alone. The combined theory is also applied in the inverse design mode to calculate optimum camber slopes at Mach 4.63. Comparisons with optimum camber slopes obtained from unmodified linear theory show large differences. Analysis of the results indicate that the combined theory correctly predicts the effect of thickness on the loading distributions at high Mach numbers, and that finite thickness wings optimized at high Mach numbers using unmodified linear theory will not achieve the minimum drag characteristics for which they are designed.

  12. Intelligent Distributed Systems

    DTIC Science & Technology

    2015-10-23

    in graph theory. We have developed an algorithm which solves the distributed averaging problem on tree graphs in finite time. We developed an...take place in a periodic gossiping process does not effect the rate of convergence if the underlying graph is a tree [26]. We have explained how to...solve the distributed averaging problem on tree graphs in finite time [8]. We have demonstrated that it is possible to improve the rate of convergence

  13. Sparse distributed memory

    NASA Technical Reports Server (NTRS)

    Kanerva, Pentti

    1988-01-01

    Theoretical models of the human brain and proposed neural-network computers are developed analytically. Chapters are devoted to the mathematical foundations, background material from computer science, the theory of idealized neurons, neurons as address decoders, and the search of memory for the best match. Consideration is given to sparse memory, distributed storage, the storage and retrieval of sequences, the construction of distributed memory, and the organization of an autonomous learning system.

  14. Sparse distributed memory

    SciTech Connect

    Kanerva, P.

    1988-01-01

    Theoretical models of the human brain and proposed neural-network computers are developed analytically. Chapters are devoted to the mathematical foundations, background material from computer science, the theory of idealized neurons, neurons as address decoders, and the search of memory for the best match. Consideration is given to sparse memory, distributed storage, the storage and retrieval of sequences, the construction of distributed memory, and the organization of an autonomous learning system. 63 refs.

  15. Sparse distributed memory

    NASA Technical Reports Server (NTRS)

    Kanerva, Pentti

    1988-01-01

    Theoretical models of the human brain and proposed neural-network computers are developed analytically. Chapters are devoted to the mathematical foundations, background material from computer science, the theory of idealized neurons, neurons as address decoders, and the search of memory for the best match. Consideration is given to sparse memory, distributed storage, the storage and retrieval of sequences, the construction of distributed memory, and the organization of an autonomous learning system.

  16. Confabulation Theory

    NASA Astrophysics Data System (ADS)

    Solari, Soren; Smith, Andrew; Minnett, Rupert; Hecht-Nielsen, Robert

    2008-06-01

    Confabulation Theory [Hecht-Nielsen R. Confabulation theory. Springer-Verlag; 2007] is the first comprehensive theory of human and animal cognition. Here, we briefly describe Confabulation Theory and discuss experimental results that suggest the theory is correct. Simply put, Confabulation Theory proposes that thinking is like moving. In humans, the theory postulates that there are roughly 4000 thalamocortical modules, the “muscles of thought”. Each module performs an internal competition ( confabulation) between its symbols, influenced by inputs delivered via learned axonal associations with symbols in other modules. In each module, this competition is controlled, as in an individual muscle, by a single graded (i.e., analog) thought control signal. The final result of this confabulation process is a single active symbol, the expression of which also results in launching of action commands that trigger and control subsequent movements and/or thought processes. Modules are manipulated in groups under coordinated, event-contingent control, in a similar manner to our 700 muscles. Confabulation Theory hypothesizes that the control of thinking is a direct evolutionary outgrowth of the control of movement. Establishing a complete understanding of Confabulation Theory will require launching and sustaining a massive new phalanx of confabulation neuroscience research.

  17. Game theory.

    PubMed

    Dufwenberg, Martin

    2011-03-01

    Game theory is a toolkit for examining situations where decision makers influence each other. I discuss the nature of game-theoretic analysis, the history of game theory, why game theory is useful for understanding human psychology, and why game theory has played a key role in the recent explosion of interest in the field of behavioral economics. WIREs Cogni Sci 2011 2 167-173 DOI: 10.1002/wcs.119 For further resources related to this article, please visit the WIREs website.

  18. Graph Theory

    SciTech Connect

    Sanfilippo, Antonio P.

    2005-12-27

    Graph theory is a branch of discrete combinatorial mathematics that studies the properties of graphs. The theory was pioneered by the Swiss mathematician Leonhard Euler in the 18th century, commenced its formal development during the second half of the 19th century, and has witnessed substantial growth during the last seventy years, with applications in areas as diverse as engineering, computer science, physics, sociology, chemistry and biology. Graph theory has also had a strong impact in computational linguistics by providing the foundations for the theory of features structures that has emerged as one of the most widely used frameworks for the representation of grammar formalisms.

  19. Distributed Cognition and Distributed Morality: Agency, Artifacts and Systems.

    PubMed

    Heersmink, Richard

    2017-04-01

    There are various philosophical approaches and theories describing the intimate relation people have to artifacts. In this paper, I explore the relation between two such theories, namely distributed cognition and distributed morality theory. I point out a number of similarities and differences in these views regarding the ontological status they attribute to artifacts and the larger systems they are part of. Having evaluated and compared these views, I continue by focussing on the way cognitive artifacts are used in moral practice. I specifically conceptualise how such artifacts (a) scaffold and extend moral reasoning and decision-making processes, (b) have a certain moral status which is contingent on their cognitive status, and (c) whether responsibility can be attributed to distributed systems. This paper is primarily written for those interested in the intersection of cognitive and moral theory as it relates to artifacts, but also for those independently interested in philosophical debates in extended and distributed cognition and ethics of (cognitive) technology.

  20. Areal Theory

    NASA Astrophysics Data System (ADS)

    Curtright, Thomas

    2002-07-01

    New features are described for models with multi-particle area-dependent potentials, in any number of dimensions. The corresponding many-body field theories are investigated for classical configurations. Some explicit solutions are given, and some conjectures are made about chaos in such field theories.

  1. Collaboration Theory

    ERIC Educational Resources Information Center

    Colbry, Stephanie; Hurwitz, Marc; Adair, Rodger

    2014-01-01

    Theories of collaboration exist at the interfirm and intergroup level, but not the intragroup or team level. Team interactions are often framed in terms of leadership and followership, a categorization which may, or may not, accurately reflect the dynamics of intragroup interactions. To create a grounded theory of collaboration, the Farmer's…

  2. Schooling and Income Distribution

    ERIC Educational Resources Information Center

    Marin, Alan; Psacharopoulos, George

    1976-01-01

    Analyzes the relationship between years of schooling and income distribution, based on human capital theory. (Available from North-Holland Publishing Company, P.O. Box 211, Amsterdam, the Netherlands; $13.50 annually, plus $4.00 postage and handling) (JG)

  3. Tensions in Distributed Leadership

    ERIC Educational Resources Information Center

    Ho, Jeanne; Ng, David

    2017-01-01

    Purpose: This article proposes the utility of using activity theory as an analytical lens to examine the theoretical construct of distributed leadership, specifically to illuminate tensions encountered by leaders and how they resolved these tensions. Research Method: The study adopted the naturalistic inquiry approach of a case study of an…

  4. 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.

  5. Distributed processing; distributed functions?

    PubMed Central

    Fox, Peter T.; Friston, Karl J.

    2016-01-01

    After more than twenty years busily mapping the human brain, what have we learned from neuroimaging? This review (coda) considers this question from the point of view of structure–function relationships and the two cornerstones of functional neuroimaging; functional segregation and integration. Despite remarkable advances and insights into the brain’s functional architecture, the earliest and simplest challenge in human brain mapping remains unresolved: We do not have a principled way to map brain function onto its structure in a way that speaks directly to cognitive neuroscience. Having said this, there are distinct clues about how this might be done: First, there is a growing appreciation of the role of functional integration in the distributed nature of neuronal processing. Second, there is an emerging interest in data-driven cognitive ontologies, i.e., that are internally consistent with functional anatomy. We will focus this review on the growing momentum in the fields of functional connectivity and distributed brain responses and consider this in the light of meta-analyses that use very large data sets to disclose large-scale structure–function mappings in the human brain. PMID:22245638

  6. Equilibrium theory of island biogeography: A review

    Treesearch

    Angela D. Yu; Simon A. Lei

    2001-01-01

    The topography, climatic pattern, location, and origin of islands generate unique patterns of species distribution. The equilibrium theory of island biogeography creates a general framework in which the study of taxon distribution and broad island trends may be conducted. Critical components of the equilibrium theory include the species-area relationship, island-...

  7. Empirical Laws, Theory Construction and Bibliometrics.

    ERIC Educational Resources Information Center

    O'Connor, Daniel O.; Voos, Henry

    1981-01-01

    Examines the properties of bibliometric distributions (application of mathematics and statistical methods to books and other written communications) in a nontechnical manner, covering similarities of the Lotka, Bradford, and Zipf distributions, the relationship between empirical laws and theories, and bibliometric concepts and theory construction.…

  8. Distributed Logics

    DTIC Science & Technology

    2014-10-03

    introduce distributed logics. Distributed logics lift the distribution structure of a distributed system directly into the logic, thereby parameterizing...the logic by the distribution structure itself. Each domain supports a “local modal logic.” The connections between domains are realized as...There are also multi- agent logic systems [12]. What distinguishes distributed logics from these are that the morphisms, i.e., the nbd maps, have

  9. Circuit theory of non-equilibrium superconductivity

    NASA Astrophysics Data System (ADS)

    Nazarov, Yuli V.

    2001-04-01

    We give here a short account of a recently developed circuit theory of superconductivity. The theory accounts for decoherence between electrons and holes, twofold nature of the distribution function in the superconducting state and includes arbitrary connectors. We give a simple example and discuss numerical implementation of the theory.

  10. Predictive Game Theory

    NASA Technical Reports Server (NTRS)

    Wolpert, David H.

    2005-01-01

    Probability theory governs the outcome of a game; there is a distribution over mixed strat.'s, not a single "equilibrium". To predict a single mixed strategy must use our loss function (external to the game's players. Provides a quantification of any strategy's rationality. Prove rationality falls as cost of computation rises (for players who have not previously interacted). All extends to games with varying numbers of players.

  11. Activity Theory.

    ERIC Educational Resources Information Center

    Koschmann, Timothy; Roschelle, Jeremy; Nardi, Bonnie A.

    1998-01-01

    Includes three articles that discuss activity theory, based on "Context and Consciousness." Topics include human-computer interaction; computer interfaces; hierarchical structuring; mediation; contradictions and development; failure analysis; and designing educational technology. (LRW)

  12. Activity Theory.

    ERIC Educational Resources Information Center

    Koschmann, Timothy; Roschelle, Jeremy; Nardi, Bonnie A.

    1998-01-01

    Includes three articles that discuss activity theory, based on "Context and Consciousness." Topics include human-computer interaction; computer interfaces; hierarchical structuring; mediation; contradictions and development; failure analysis; and designing educational technology. (LRW)

  13. Statistical Physics for Adaptive Distributed Control

    NASA Technical Reports Server (NTRS)

    Wolpert, David H.

    2005-01-01

    A viewgraph presentation on statistical physics for distributed adaptive control is shown. The topics include: 1) The Golden Rule; 2) Advantages; 3) Roadmap; 4) What is Distributed Control? 5) Review of Information Theory; 6) Iterative Distributed Control; 7) Minimizing L(q) Via Gradient Descent; and 8) Adaptive Distributed Control.

  14. Novel circuit theory of Andreev reflection

    NASA Astrophysics Data System (ADS)

    Nazarov, Yuli V.

    1999-05-01

    We review here a novel circuit theory of superconductivity. The existing circuit theory of Andreev reflection has been revised to account for decoherence between electrons and holes and the twofold nature of the distribution function. The description of arbitrary connectors has been elaborated on. In this way one can cope with most of the factors that limited the applicability of the old circuit theory. We give a simple example and discuss numerical implementation of the theory.

  15. What makes distributed practice effective?

    PubMed Central

    Benjamin, Aaron S.; Tullis, Jonathan

    2010-01-01

    The advantages provided to memory by the distribution of multiple practice or study opportunities are among the most powerful effects in memory research. In this paper, we critically review the class of theories that presume contextual or encoding variability as the sole basis for the advantages of distributed practice, and recommend an alternative approach based on the idea that some study events remind learners of other study events. Encoding variability theory encounters serious challenges in two important phenomena that we review here: superadditivity and nonmonotonicity. The bottleneck in such theories lies in the assumption that mnemonic benefits arise from the increasing independence, rather than interdependence, of study opportunities. The reminding model accounts for many basic results in the literature on distributed practice, readily handles data that are problematic for encoding variability theories, including superadditivity and nonmonotonicity, and provides a unified theoretical framework for understanding the effects of repetition and the effects of associative relationships on memory. PMID:20580350

  16. Effective theories of universal theories

    SciTech Connect

    Wells, James D.; Zhang, Zhengkang

    2016-01-20

    It is well-known but sometimes overlooked that constraints on the oblique parameters (most notably S and T parameters) are generally speaking only applicable to a special class of new physics scenarios known as universal theories. The oblique parameters should not be associated with Wilson coefficients in a particular operator basis in the effective field theory (EFT) framework, unless restrictions have been imposed on the EFT so that it describes universal theories. Here, we work out these restrictions, and present a detailed EFT analysis of universal theories. We find that at the dimension-6 level, universal theories are completely characterized by 16 parameters. They are conveniently chosen to be: 5 oblique parameters that agree with the commonly-adopted ones, 4 anomalous triple-gauge couplings, 3 rescaling factors for the h3, hff, hV V vertices, 3 parameters for hV V vertices absent in the Standard Model, and 1 four-fermion coupling of order yf2. Furthermore, all these parameters are defined in an unambiguous and basis-independent way, allowing for consistent constraints on the universal theories parameter space from precision electroweak and Higgs data.

  17. Effective theories of universal theories

    DOE PAGES

    Wells, James D.; Zhang, Zhengkang

    2016-01-20

    It is well-known but sometimes overlooked that constraints on the oblique parameters (most notably S and T parameters) are generally speaking only applicable to a special class of new physics scenarios known as universal theories. The oblique parameters should not be associated with Wilson coefficients in a particular operator basis in the effective field theory (EFT) framework, unless restrictions have been imposed on the EFT so that it describes universal theories. Here, we work out these restrictions, and present a detailed EFT analysis of universal theories. We find that at the dimension-6 level, universal theories are completely characterized by 16more » parameters. They are conveniently chosen to be: 5 oblique parameters that agree with the commonly-adopted ones, 4 anomalous triple-gauge couplings, 3 rescaling factors for the h3, hff, hV V vertices, 3 parameters for hV V vertices absent in the Standard Model, and 1 four-fermion coupling of order yf2. Furthermore, all these parameters are defined in an unambiguous and basis-independent way, allowing for consistent constraints on the universal theories parameter space from precision electroweak and Higgs data.« less

  18. Unification Principle and a Geometric Field Theory

    NASA Astrophysics Data System (ADS)

    Wanas, Mamdouh I.; Osman, Samah N.; El-Kholy, Reham I.

    2015-08-01

    In the context of the geometrization philosophy, a covariant field theory is constructed. The theory satisfies the unification principle. The field equations of the theory are constructed depending on a general differential identity in the geometry used. The Lagrangian scalar used in the formalism is neither curvature scalar nor torsion scalar, but an alloy made of both, the W-scalar. The physical contents of the theory are explored depending on different methods. The analysis shows that the theory is capable of dealing with gravity, electromagnetism and material distribution with possible mutual interactions. The theory is shown to cover the domain of general relativity under certain conditions.

  19. Weibel instability with nonextensive distribution

    SciTech Connect

    Qiu, Hui-Bin; Liu, Shi-Bing

    2013-10-15

    Weibel instability in plasma, where the ion distribution is isotropic and the electron component of the plasma possesses the anisotropic temperature distribution, is investigated based on the kinetic theory in context of nonextensive statistics mechanics. The instability growth rate is shown to be dependent on the nonextensive parameters of both electron and ion, and in the extensive limit, the result in Maxwellian distribution plasma is recovered. The instability growth rate is found to be enhanced as the nonextensive parameter of electron increases.

  20. The Distributive Issue in Latin America.

    ERIC Educational Resources Information Center

    Figueroa, Adolfo

    1996-01-01

    Presents the central features of an economic theory of social equilibrium based on the theory of distributive equilibrium. Uses the situation in Latin America in the 1980s and 1990s to test the validity of the theory. Argues that excessive inequality cripples sustained growth and democratic movements. (MJP)

  1. Conference on Operator Theory, Wavelet Theory and Control Theory

    DTIC Science & Technology

    1993-09-30

    Bourbaki 662 (1985-1986). [9] Meyer, Y., Ondelettes et operateurs I, Hermann editeurs des sciences et des arts, 1990. [10] Natanson, I. P., Theory of...OPERATOR THEORY , WAVELET THEORY & CONTROL THEORY (U)F 6. AUTHOR(S) 2304/ES Professor Xingde Dai F49620-93-1-0180 7. PERFORMING ORGANIZATION NAME(S) AND...1STRIBUTION IS UNLIMITED UTL 13. ABSTRACT (Maximum 200 words) The conference on Interaction Between Operator Theory , Wavelet Theory and Control Theory

  2. Estimating Bias Error Distributions

    NASA Technical Reports Server (NTRS)

    Liu, Tian-Shu; Finley, Tom D.

    2001-01-01

    This paper formulates the general methodology for estimating the bias error distribution of a device in a measuring domain from less accurate measurements when a minimal number of standard values (typically two values) are available. A new perspective is that the bias error distribution can be found as a solution of an intrinsic functional equation in a domain. Based on this theory, the scaling- and translation-based methods for determining the bias error distribution arc developed. These methods are virtually applicable to any device as long as the bias error distribution of the device can be sufficiently described by a power series (a polynomial) or a Fourier series in a domain. These methods have been validated through computational simulations and laboratory calibration experiments for a number of different devices.

  3. Control Theory.

    ERIC Educational Resources Information Center

    Toso, Robert B.

    2000-01-01

    Inspired by William Glasser's Reality Therapy ideas, Control Theory (CT) is a disciplinary approach that stresses people's ability to control only their own behavior, based on internal motivations to satisfy five basic needs. At one North Dakota high school, CT-trained teachers are the program's best recruiters. (MLH)

  4. Control Theory.

    ERIC Educational Resources Information Center

    Toso, Robert B.

    2000-01-01

    Inspired by William Glasser's Reality Therapy ideas, Control Theory (CT) is a disciplinary approach that stresses people's ability to control only their own behavior, based on internal motivations to satisfy five basic needs. At one North Dakota high school, CT-trained teachers are the program's best recruiters. (MLH)

  5. Leadership Theories.

    ERIC Educational Resources Information Center

    Sferra, Bobbie A.; Paddock, Susan C.

    This booklet describes various theoretical aspects of leadership, including the proper exercise of authority, effective delegation, goal setting, exercise of control, assignment of responsibility, performance evaluation, and group process facilitation. It begins by describing the evolution of general theories of leadership from historic concepts…

  6. Random matrix theory within superstatistics.

    PubMed

    Abul-Magd, A Y

    2005-12-01

    We propose a generalization of the random matrix theory following the basic prescription of the recently suggested concept of superstatistics. Spectral characteristics of systems with mixed regular-chaotic dynamics are expressed as weighted averages of the corresponding quantities in the standard theory assuming that the mean level spacing itself is a stochastic variable. We illustrate the method by calculating the level density, the nearest-neighbor-spacing distributions, and the two-level correlation functions for systems in transition from order to chaos. The calculated spacing distribution fits the resonance statistics of random binary networks obtained in a recent numerical experiment.

  7. Information Theory - The Bridge Connecting Bounded Rational Game Theory and Statistical Physics

    NASA Technical Reports Server (NTRS)

    Wolpert, David H.

    2005-01-01

    A long-running difficulty with conventional game theory has been how to modify it to accommodate the bounded rationality of all red-world players. A recurring issue in statistical physics is how best to approximate joint probability distributions with decoupled (and therefore far more tractable) distributions. This paper shows that the same information theoretic mathematical structure, known as Product Distribution (PD) theory, addresses both issues. In this, PD theory not only provides a principle formulation of bounded rationality and a set of new types of mean field theory in statistical physics; it also shows that those topics are fundamentally one and the same.

  8. Dentistry and distributive justice.

    PubMed

    Dharamsi, Shafik; MacEntee, Michael I

    2002-07-01

    There is a growing concern in most countries to address the problem of inequities in health-care within the context of financial restraints on the public purse and the realities of health professions that are influenced strongly by the economic priorities of free-market economies. Dental professionals, like other health professionals, are well aware that the public expects oral health-related services that are effective, accessible, available and affordable. Yet, there is remarkably little reference in the literature to the theories of distributive justice that might offer guidance on how an equitable oral health service could be achieved. This paper considers three prominent theories of distributive justice--libertarianism, egalitarianism and contractarianism--within the controversial context of basic care and quality of life. The discussion leads towards a socially responsible, egalitarian perspective on prevention augmented by a social contract for curative care with the aim of providing maximum benefit to the least advantaged in society.

  9. Leptokurtic portfolio theory

    NASA Astrophysics Data System (ADS)

    Kitt, R.; Kalda, J.

    2006-03-01

    The question of optimal portfolio is addressed. The conventional Markowitz portfolio optimisation is discussed and the shortcomings due to non-Gaussian security returns are outlined. A method is proposed to minimise the likelihood of extreme non-Gaussian drawdowns of the portfolio value. The theory is called Leptokurtic, because it minimises the effects from “fat tails” of returns. The leptokurtic portfolio theory provides an optimal portfolio for investors, who define their risk-aversion as unwillingness to experience sharp drawdowns in asset prices. Two types of risks in asset returns are defined: a fluctuation risk, that has Gaussian distribution, and a drawdown risk, that deals with distribution tails. These risks are quantitatively measured by defining the “noise kernel” — an ellipsoidal cloud of points in the space of asset returns. The size of the ellipse is controlled with the threshold parameter: the larger the threshold parameter, the larger return are accepted for investors as normal fluctuations. The return vectors falling into the kernel are used for calculation of fluctuation risk. Analogously, the data points falling outside the kernel are used for the calculation of drawdown risks. As a result the portfolio optimisation problem becomes three-dimensional: in addition to the return, there are two types of risks involved. Optimal portfolio for drawdown-averse investors is the portfolio minimising variance outside the noise kernel. The theory has been tested with MSCI North America, Europe and Pacific total return stock indices.

  10. Algebraic Theories and (Infinity,1)-Categories

    NASA Astrophysics Data System (ADS)

    Cranch, James

    2010-11-01

    We adapt the classical framework of algebraic theories to work in the setting of (infinity,1)-categories developed by Joyal and Lurie. This gives a suitable approach for describing highly structured objects from homotopy theory. A central example, treated at length, is the theory of E_infinity spaces: this has a tidy combinatorial description in terms of span diagrams of finite sets. We introduce a theory of distributive laws, allowing us to describe objects with two distributing E_infinity stuctures. From this we produce a theory of E_infinity ring spaces. We also study grouplike objects, and produce theories modelling infinite loop spaces (or connective spectra), and infinite loop spaces with coherent multiplicative structure (or connective ring spectra). We use this to construct the units of a grouplike E_infinity ring space in a natural manner. Lastly we provide a speculative pleasant description of the K-theory of monoidal quasicategories and quasicategories with ring-like structures.

  11. Potential theory of radiation

    NASA Technical Reports Server (NTRS)

    Chiu, Huei-Huang

    1989-01-01

    A theoretical method is being developed by which the structure of a radiation field can be predicted by a radiation potential theory, similar to a classical potential theory. The introduction of a scalar potential is justified on the grounds that the spectral intensity vector is irrotational. The vector is also solenoidal in the limits of a radiation field in complete radiative equilibrium or in a vacuum. This method provides an exact, elliptic type equation that will upgrade the accuracy and the efficiency of the current CFD programs required for the prediction of radiation and flow fields. A number of interesting results emerge from the present study. First, a steady state radiation field exhibits an optically modulated inverse square law distribution character. Secondly, the unsteady radiation field is structured with two conjugate scalar potentials. Each is governed by a Klein-Gordon equation with a frictional force and a restoring force. This steady potential field structure and the propagation of radiation potentials are consistent with the well known results of classical electromagnetic theory. The extension of the radiation potential theory for spray combustion and hypersonic flow is also recommended.

  12. MFIX documentation theory guide

    SciTech Connect

    Syamlal, M.; Rogers, W.; O`Brien, T.J.

    1993-12-01

    This report describes the MFIX (Multiphase Flow with Interphase exchanges) computer model. MFIX is a general-purpose hydrodynamic model that describes chemical reactions and heat transfer in dense or dilute fluid-solids flows, flows typically occurring in energy conversion and chemical processing reactors. MFIX calculations give detailed information on pressure, temperature, composition, and velocity distributions in the reactors. With such information, the engineer can visualize the conditions in the reactor, conduct parametric studies and what-if experiments, and, thereby, assist in the design process. The MFIX model, developed at the Morgantown Energy Technology Center (METC), has the following capabilities: mass and momentum balance equations for gas and multiple solids phases; a gas phase and two solids phase energy equations; an arbitrary number of species balance equations for each of the phases; granular stress equations based on kinetic theory and frictional flow theory; a user-defined chemistry subroutine; three-dimensional Cartesian or cylindrical coordinate systems; nonuniform mesh size; impermeable and semi-permeable internal surfaces; user-friendly input data file; multiple, single-precision, binary, direct-access, output files that minimize disk storage and accelerate data retrieval; and extensive error reporting. This report, which is Volume 1 of the code documentation, describes the hydrodynamic theory used in the model: the conservation equations, constitutive relations, and the initial and boundary conditions. The literature on the hydrodynamic theory is briefly surveyed, and the bases for the different parts of the model are highlighted.

  13. Theory Survey or Survey Theory?

    ERIC Educational Resources Information Center

    Dean, Jodi

    2010-01-01

    Matthew Moore's survey of political theorists in U.S. American colleges and universities is an impressive contribution to political science (Moore 2010). It is the first such survey of political theory as a subfield, the response rate is very high, and the answers to the survey questions provide new information about how political theorists look…

  14. Theory Survey or Survey Theory?

    ERIC Educational Resources Information Center

    Dean, Jodi

    2010-01-01

    Matthew Moore's survey of political theorists in U.S. American colleges and universities is an impressive contribution to political science (Moore 2010). It is the first such survey of political theory as a subfield, the response rate is very high, and the answers to the survey questions provide new information about how political theorists look…

  15. Adaptive Motivation Theory

    DTIC Science & Technology

    1985-06-01

    working taxonomy with the following categories: Need Theory, Reinforcement Theory, Balance Theory, Expectancy Theory and Goal Setting Theory. This taxonomy...that must be met in order to create positive emotional states or eliminate tension. Reinforcement theory 6 !A Variously known as incentive theory, S-R...theory, the associationist approach, behaviorism or reinforcement theory, this groups of theories includes those approaches which pay particular

  16. Whole Trait Theory

    PubMed Central

    Fleeson, William; Jayawickreme, Eranda

    2014-01-01

    Personality researchers should modify models of traits to include mechanisms of differential reaction to situations. Whole Trait Theory does so via five main points. First, the descriptive side of traits should be conceptualized as density distributions of states. Second, it is important to provide an explanatory account of the Big 5 traits. Third, adding an explanatory account to the Big 5 creates two parts to traits, an explanatory part and a descriptive part, and these two parts should be recognized as separate entities that are joined into whole traits. Fourth, Whole Trait Theory proposes that the explanatory side of traits consists of social-cognitive mechanisms. Fifth, social-cognitive mechanisms that produce Big-5 states should be identified. PMID:26097268

  17. Helicopter theory

    NASA Technical Reports Server (NTRS)

    Johnson, W.

    1980-01-01

    A comprehensive presentation is made of the engineering analysis methods used in the design, development and evaluation of helicopters. After an introduction covering the fundamentals of helicopter rotors, configuration and operation, rotary wing history, and the analytical notation used in the text, the following topics are discussed: (1) vertical flight, including momentum, blade element and vortex theories, induced power, vertical drag and ground effect; (2) forward flight, including in addition to momentum and vortex theory for this mode such phenomena as rotor flapping and its higher harmonics, tip loss and root cutout, compressibility and pitch-flap coupling; (3) hover and forward flight performance assessment; (4) helicopter rotor design; (5) rotary wing aerodynamics; (6) rotary wing structural dynamics, including flutter, flap-lag dynamics ground resonance and vibration and loads; (7) helicopter aeroelasticity; (8) stability and control (flying qualities); (9) stall; and (10) noise.

  18. Stochastic Coupled Cluster Theory

    NASA Astrophysics Data System (ADS)

    Thom, Alex J. W.

    2010-12-01

    We describe a stochastic coupled cluster theory which represents excitation amplitudes as discrete excitors in the space of excitation amplitudes. Reexpressing the coupled cluster (CC) equations as the dynamics of excitors in this space, we show that a simple set of rules suffices to evolve a distribution of excitors to sample the CC solution and correctly evaluate the CC energy. These rules are not truncation specific and this method can calculate CC solutions to an arbitrary level of truncation. We present results of calculation on the neon atom, and nitrogen and water molecules showing the ability to recover both truncated and full CC results.

  19. Superpositions of probability distributions

    NASA Astrophysics Data System (ADS)

    Jizba, Petr; Kleinert, Hagen

    2008-09-01

    Probability distributions which can be obtained from superpositions of Gaussian distributions of different variances v=σ2 play a favored role in quantum theory and financial markets. Such superpositions need not necessarily obey the Chapman-Kolmogorov semigroup relation for Markovian processes because they may introduce memory effects. We derive the general form of the smearing distributions in v which do not destroy the semigroup property. The smearing technique has two immediate applications. It permits simplifying the system of Kramers-Moyal equations for smeared and unsmeared conditional probabilities, and can be conveniently implemented in the path integral calculus. In many cases, the superposition of path integrals can be evaluated much easier than the initial path integral. Three simple examples are presented, and it is shown how the technique is extended to quantum mechanics.

  20. Partonic Transverse Momentum Distributions

    SciTech Connect

    Rossi, Patrizia

    2010-08-04

    In recent years parton distributions have been generalized to account also for transverse degrees of freedom and new sets of more general distributions, Transverse Momentum Dependent (TMD) parton distributions and fragmentation functions were introduced. Different experiments worldwide (HERMES, COMPASS, CLAS, JLab-Hall A) have measurements of TMDs in semi-inclusive DIS processes as one of their main focuses of research. TMD studies are also an important part of the present and future Drell-Yan experiments at RICH and JPARC and GSI, respectively, Studies of TMDs are also one of the main driving forces of the Jefferson Lab (JLab) 12 GeV upgrade project. Progress in phenomenology and theory is flourishing as well. In this talk an overview of the latest developments in studies of TMDs will be given and newly released results, ongoing activities, as well as planned near term and future measurements will be discussed.

  1. Density functional theory for Yukawa fluids.

    PubMed

    Hatlo, Marius M; Banerjee, Priyanka; Forsman, Jan; Lue, Leo

    2012-08-14

    We develop an approximate field theory for particles interacting with a generalized Yukawa potential. This theory improves and extends a previous splitting field theory, originally developed for counterions around a fixed charge distribution. The resulting theory bridges between the second virial approximation, which is accurate at low particle densities, and the mean-field approximation, accurate at high densities. We apply this theory to charged, screened ions in bulk solution, modeled to interact with a Yukawa potential; the theory is able to accurately reproduce the thermodynamic properties of the system over a broad range of conditions. The theory is also applied to "dressed counterions," interacting with a screened electrostatic potential, contained between charged plates. It is found to work well from the weak coupling to the strong coupling limits. The theory is able to reproduce the counterion profiles and force curves for closed and open systems obtained from Monte Carlo simulations.

  2. Decompression Theory.

    DTIC Science & Technology

    1980-06-25

    new experiments at 30 m ( 4 ATA) is appropriate for comparing N2 and He with respect to half times and surfacing ratios. Table 4 demonstrates the...THEORY C4 i t44 4 ’I9 41-*1 ai4 p80 7 10 009 UM"tUBNC*nm N4MDOf 29WS (DT) 6-25-80 The Seventeenth Undersea Medical Society Workshop DECOMPRESSION...Hamilton, Jr., Ph.D. Edward L Beckman, M.D. Hamilton Research Ltd. University of Hawaii 80 Grove Street School of Medicine Tarrytown, New York 10591

  3. Distribute What?

    ERIC Educational Resources Information Center

    Brown, Wayne A.

    1989-01-01

    Distributed Data Processing, linking a central processing unit to remote computer sites, allows end users more control over their own destiny. Schools have distributed hardware and software but not talent. The primary goal of these staff experts should be to educate users as fully as they can. (MLW)

  4. Probing the Adsorption Behavior of 4,5-Diazafluoren-9-one and Its Schiff Base Derivatives on SIlver and Gold Nanosurfaces Using Raman Spectroscopy, Density Functional Theory and Potential Energy Distribution Calculations

    NASA Astrophysics Data System (ADS)

    McCoy, Rhonda Patrice

    4,5-Diazafluoren-9-one (DAFO) is an aromatic ketone synthesized by oxidizing 1,10-phenanthroline with potassium permanganate. In this present study, the Raman spectra of DAFO in the solid and solution states were recorded in the 100-2000 cm-1 spectral region using 1064, 633, 532, and 514 nm excitation sources. A normal mode analysis of DAFO was performed using density functional theory; the BLYP and B3LYP functionals, each with the 6-31G(d) and 6-311(d) basis sets were employed. The fundamental modes on the Raman spectrum of DAFO were assigned with the appropriate symmetry element using the BLYP functional and 6-31G(d) basis set. The vibrational modes were described and quantified by potential energy distribution calculations. The Raman frequencies for the solid and solution spectra were compared; the observed frequency shifts are attributed to hydrogen bonding or dipole-dipole interactions occurring between the solvent and DAFO ligand. To further assess solute-solvent interactions the UV-vis spectra of DAFO was obtained in hydrogen bonding, polar aprotic, and non-polar solvents. The fine structure of the band observed at lambda max becomes more resolved as solvent polarity decreases, therefore confirming solute-solvent interactions in polar solvents. A silver complex of DAFO was synthesized with the intent of understanding how coordination affected the Raman frequencies. The bands assigned to pyridine ring bending, nu(C=N), and nu(C=O) were shifted because of coordination. These shifts have been attributed to the molecule being perturbed because of coordination. Therefore, the Ag-DAFO complex was analyzed by X-Ray diffraction and the molecular geometries of the free and coordinated ligand were compared. The resolved crystalline structure revealed the silver ion coordinated DAFO using the lone pairs of electrons from the nitrogens in the pyridine ring. Analysis of the molecular geometry revealed the C=O bond increases in double bond character and the C5-C14 bond

  5. Wavelet theory and its applications

    SciTech Connect

    Faber, V.; Bradley, JJ.; Brislawn, C.; Dougherty, R.; Hawrylycz, M.

    1996-07-01

    This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). We investigated the theory of wavelet transforms and their relation to Laboratory applications. The investigators have had considerable success in the past applying wavelet techniques to the numerical solution of optimal control problems for distributed- parameter systems, nonlinear signal estimation, and compression of digital imagery and multidimensional data. Wavelet theory involves ideas from the fields of harmonic analysis, numerical linear algebra, digital signal processing, approximation theory, and numerical analysis, and the new computational tools arising from wavelet theory are proving to be ideal for many Laboratory applications. 10 refs.

  6. Optical Theory Improvements to Space Domain Awareness

    DTIC Science & Technology

    2016-09-15

    OPTICAL THEORY IMPROVEMENTS TO SPACE DOMAIN AWARENESS DISSERTATION Tyler J. Hardy, Captain, USAF AFIT-ENG-DS-16-S-011 DEPARTMENT OF THE AIR FORCE AIR...copyright protection in the United States. AFIT-ENG-DS-16-S-011 OPTICAL THEORY IMPROVEMENTS TO SPACE DOMAIN AWARENESS DISSERTATION Presented to the...APPROVED FOR PUBLIC RELEASE; DISTRIBUTION UNLIMITED AFIT-ENG-DS-16-S-011 OPTICAL THEORY IMPROVEMENTS TO SPACE DOMAIN AWARENESS Tyler J. Hardy, BSEE

  7. Feature-Based Binding and Phase Theory

    ERIC Educational Resources Information Center

    Antonenko, Andrei

    2012-01-01

    Current theories of binding cannot provide a uniform account for many facts associated with the distribution of anaphors, such as long-distance binding effects and the subject-orientation of monomorphemic anaphors. Further, traditional binding theory is incompatible with minimalist assumptions. In this dissertation I propose an analysis of…

  8. Scale covariant gravitation. V. Kinetic theory

    SciTech Connect

    Hsieh, S.; Canuto, V.M.

    1981-09-01

    In this paper we construct a scale covariant kinetic theory for particles and photons. The mathematical framework of the theory is given by the tangent bundle of a Weyl manifold. The Liouville equation is then derived. Solutions corresponding to equilibrium distributions are presented and shown to yield thermodynamic results identical to the ones obtained previously.

  9. Studies in clustering theory

    NASA Astrophysics Data System (ADS)

    Stell, George

    In recent years the properties of percolation models have been studied intensively. The purpose of our project was to develop a general theory of percolation and clustering between particles of arbitrary size and shape, with arbitrary correlations between them. The goal of such a theory includes the treatment of continuum percolation as well as a novel treatment of lattice percolation. We made substantial progress toward this goal. The quantities basic to a description of clustering, the mean cluster size, mean number of clusters, etc., were developed. Concise formulas were given for the terms in such series, and proved, at least for sufficiently low densities, that the series are absolutely convergent. These series can now be used to construct Pade approximants that will allow one to probe the percolation transition. A scaled-particle theory of percolation was developed which gives analytic approximants for the mean number of clusters in a large class of two and three dimensional percolation models. Although this quantity is essential in many applications, e.g., explaining colligative properties, and interpreting low-angle light-scattering data, no systematic studies of it have been done before this work. Recently carried out detailed computer simulations show that the mean number of clusters is given to high accuracy by several of there approximations. Extensions of this work will allow calculation of the complete cluster size distribution.

  10. Kinetic mean-field theories

    NASA Astrophysics Data System (ADS)

    Karkheck, John; Stell, George

    1981-08-01

    A kinetic mean-field theory for the evolution of the one-particle distribution function is derived from maximizing the entropy. For a potential with a hard-sphere core plus tail, the resulting theory treats the hard-core part as in the revised Enskog theory. The tail, weighted by the hard-sphere pair distribution function, appears linearly in a mean-field term. The kinetic equation is accompanied by an entropy functional for which an H theorem was proven earlier. The revised Enskog theory is obtained by setting the potential tail to zero, the Vlasov equation is obtained by setting the hard-sphere diameter to zero, and an equation of the Enskog-Vlasov type is obtained by effecting the Kac limit on the potential tail. At equilibrium, the theory yields a radial distribution function that is given by the hard-sphere reference system and thus furnishes through the internal energy a thermodynamic description which is exact to first order in inverse temperature. A second natural route to thermodynamics (from the momentum flux which yields an approximate equation of state) gives somewhat different results; both routes coincide and become exact in the Kac limit. Our theory furnishes a conceptual basis for the association in the heuristically based modified Enskog theory (MET) of the contact value of the radial distribution function with the ''thermal pressure'' since this association follows from our theory (using either route to thermodynamics) and moreover becomes exact in the Kac limit. Our transport theory is readily extended to the general case of a soft repulsive core, e.g., as exhibited by the Lennard-Jones potential, via by-now-standard statistical-mechanical methods involving an effective hard-core potential, thus providing a self-contained statistical-mechanical basis for application to such potentials that is lacking in the standard versions of the MET. We obtain very good agreement with experiment for the thermal conductivity and shear viscosity of several

  11. Distributed Intelligence.

    ERIC Educational Resources Information Center

    McLagan, Patricia A.

    2003-01-01

    Distributed intelligence occurs when people in an organization take responsibility for creating innovations, solving problems, and making decisions. Organizations that have it excel in their markets and the global environment. (Author/JOW)

  12. Sparse distributed memory overview

    NASA Technical Reports Server (NTRS)

    Raugh, Mike

    1990-01-01

    The Sparse Distributed Memory (SDM) project is investigating the theory and applications of massively parallel computing architecture, called sparse distributed memory, that will support the storage and retrieval of sensory and motor patterns characteristic of autonomous systems. The immediate objectives of the project are centered in studies of the memory itself and in the use of the memory to solve problems in speech, vision, and robotics. Investigation of methods for encoding sensory data is an important part of the research. Examples of NASA missions that may benefit from this work are Space Station, planetary rovers, and solar exploration. Sparse distributed memory offers promising technology for systems that must learn through experience and be capable of adapting to new circumstances, and for operating any large complex system requiring automatic monitoring and control. Sparse distributed memory is a massively parallel architecture motivated by efforts to understand how the human brain works. Sparse distributed memory is an associative memory, able to retrieve information from cues that only partially match patterns stored in the memory. It is able to store long temporal sequences derived from the behavior of a complex system, such as progressive records of the system's sensory data and correlated records of the system's motor controls.

  13. Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study.

    PubMed

    Arifin; Puripat, Maneeporn; Yokogawa, Daisuke; Parasuk, Vudhichai; Irle, Stephan

    2016-01-30

    Isomerization and transformation of glucose and fructose to 5-hydroxymethylfurfural (HMF) in both ionic liquids (ILs) and water has been studied by the reference interaction site model self-consistent field spatial electron density distribution (RISM-SCF-SEDD) method coupled with ab initio electronic structure theory, namely coupled cluster single, double, and perturbative triple excitation (CCSD(T)). Glucose isomerization to fructose has been investigated via cyclic and open chain mechanisms. In water, the calculations support the cyclic mechanism of glucose isomerization; with the predicted activation free energy is 23.8 kcal mol(-1) at experimental condition. Conversely, open ring mechanism is more favorable in ILs with the energy barrier is 32.4 kcal mol(-1) . Moreover, the transformation of fructose into HMF via cyclic mechanism is reasonable; the calculated activation barriers are 16.0 and 21.5 kcal mol(-1) in aqueous and ILs solutions, respectively. The solvent effects of ILs could be explained by the decomposition of free energies and radial distribution functions of solute-solvent that are produced by RISM-SCF-SEDD.

  14. Sparse distributed memory

    NASA Technical Reports Server (NTRS)

    Denning, Peter J.

    1989-01-01

    Sparse distributed memory was proposed be Pentti Kanerva as a realizable architecture that could store large patterns and retrieve them based on partial matches with patterns representing current sensory inputs. This memory exhibits behaviors, both in theory and in experiment, that resemble those previously unapproached by machines - e.g., rapid recognition of faces or odors, discovery of new connections between seemingly unrelated ideas, continuation of a sequence of events when given a cue from the middle, knowing that one doesn't know, or getting stuck with an answer on the tip of one's tongue. These behaviors are now within reach of machines that can be incorporated into the computing systems of robots capable of seeing, talking, and manipulating. Kanerva's theory is a break with the Western rationalistic tradition, allowing a new interpretation of learning and cognition that respects biology and the mysteries of individual human beings.

  15. The Distribution of Segregation in Atlanta

    ERIC Educational Resources Information Center

    Meade, Anthony

    1972-01-01

    A prediction from ecological theory relating the distribution of residential segregation between inner and outer zones of a metropolitan area to conditions of population growth, expansion, etc. was tested using 1960 data on the Atlanta standard metropolitan statistical area. (JM)

  16. The Distribution of Segregation in Atlanta

    ERIC Educational Resources Information Center

    Meade, Anthony

    1972-01-01

    A prediction from ecological theory relating the distribution of residential segregation between inner and outer zones of a metropolitan area to conditions of population growth, expansion, etc. was tested using 1960 data on the Atlanta standard metropolitan statistical area. (JM)

  17. Magnetron theory

    NASA Astrophysics Data System (ADS)

    Riyopoulos, Spilios

    1996-03-01

    A guiding center fluid theory is applied to model steady-state, single mode, high-power magnetron operation. A hub of uniform, prescribed density, feeds the current spokes. The spoke charge follows from the continuity equation and the incompressibility of the guiding center flow. Included are the spoke self-fields (DC and AC), obtained by an expansion around the unperturbed (zero-spoke charge) flow in powers of ν/V1, ν, and V1 being the effective charge density and AC amplitude. The spoke current is obtained as a nonlinear function of the detuning from the synchronous (Buneman-Hartree, BH) voltage Vs; the spoke charge is included in the self-consistent definition of Vs. It is shown that there is a DC voltage region of width ‖V-Vs‖˜V1, where the spoke width is constant and the spoke current is simply proportional to the AC voltage. The magnetron characteristic curves are ``flat'' in that range, and are approximated by a linear expansion around Vs. The derived formulas differ from earlier results [J. F. Hull, in Cross Field Microwave Devices, edited by E. Okress (Academic, New York, 1961), pp. 496-527] in (a) there is no current cutoff at synchronism; the tube operates well below as well above the BH voltage; (b) the characteristics are single valued within the synchronous voltage range; (c) the hub top is not treated as virtual cathode; and (d) the hub density is not equal to the Brillouin density; comparisons with tube measurements show the best agreement for hub density near half the Brillouin density. It is also shown that at low space charge and low power the gain curve is symmetric relative to the voltage (frequency) detuning. While symmetry is broken at high-power/high space charge magnetron operation, the BH voltage remains between the current cutoff voltages.

  18. Quantum theory of positronium formation at surfaces

    SciTech Connect

    Shindo, S.; Ishii, A.

    1987-06-01

    A quantum-mechanical theory of positronium formation at surfaces is presented. The neutralization probability of positrons implanted into solids escaping from a surface is calculated. The theory of the resonant neutralization of ions at a surface is improved for positrons by taking into account the quantum effect of the motion of the positrons near the surface. The angular distributions and the energy distributions of the emitted positronium are calculated. We give the relationship of the positronium energy distribution and the density of states at the surface.

  19. Analyzing Test-Taking Behavior: Decision Theory Meets Psychometric Theory.

    PubMed

    Budescu, David V; Bo, Yuanchao

    2015-12-01

    We investigate the implications of penalizing incorrect answers to multiple-choice tests, from the perspective of both test-takers and test-makers. To do so, we use a model that combines a well-known item response theory model with prospect theory (Kahneman and Tversky, Prospect theory: An analysis of decision under risk, Econometrica 47:263-91, 1979). Our results reveal that when test-takers are fully informed of the scoring rule, the use of any penalty has detrimental effects for both test-takers (they are always penalized in excess, particularly those who are risk averse and loss averse) and test-makers (the bias of the estimated scores, as well as the variance and skewness of their distribution, increase as a function of the severity of the penalty).

  20. Distributed Leadership.

    ERIC Educational Resources Information Center

    Lashway, Larry

    2003-01-01

    School-reform efforts in recent years have stressed, and expanded, the leadership role of the principal. But in the view of many analysts, the task of transforming a school is too complex for one person to accomplish alone. Consequently, a new model of leadership is developing: distributed leadership. This Research Roundup summarizes five…