Diagrammatic expansion for positive density-response spectra: Application to the electron gas

NASA Astrophysics Data System (ADS)

Uimonen, A.-M.; Stefanucci, G.; Pavlyukh, Y.; van Leeuwen, R.

2015-03-01

In a recent paper [Phys. Rev. B 90, 115134 (2014), 10.1103/PhysRevB.90.115134] we put forward a diagrammatic expansion for the self-energy which guarantees the positivity of the spectral function. In this work we extend the theory to the density-response function. We write the generic diagram for the density-response spectrum as the sum of "partitions." In a partition the original diagram is evaluated using time-ordered Green's functions on the left half of the diagram, antitime-ordered Green's functions on the right half of the diagram, and lesser or greater Green's function gluing the two halves. As there exists more than one way to cut a diagram in two halves, to every diagram corresponds more than one partition. We recognize that the most convenient diagrammatic objects for constructing a theory of positive spectra are the half-diagrams. Diagrammatic approximations obtained by summing the squares of half-diagrams do indeed correspond to a combination of partitions which, by construction, yield a positive spectrum. We develop the theory using bare Green's functions and subsequently extend it to dressed Green's functions. We further prove a connection between the positivity of the spectral function and the analytic properties of the polarizability. The general theory is illustrated with several examples and then applied to solve the long-standing problem of including vertex corrections without altering the positivity of the spectrum. In fact already the first-order vertex diagram, relevant to the study of gradient expansion, Friedel oscillations, etc., leads to spectra which are negative in certain frequency domain. We find that the simplest approximation to cure this deficiency is given by the sum of the zeroth-order bubble diagram, the first-order vertex diagram, and a partition of the second-order ladder diagram. We evaluate this approximation in the three-dimensional homogeneous electron gas and show the positivity of the spectrum for all frequencies and densities.

Field theoretic approach to roughness corrections

NASA Astrophysics Data System (ADS)

Wu, Hua Yao; Schaden, Martin

2012-02-01

We develop a systematic field theoretic description of roughness corrections to the Casimir free energy of a massless scalar field in the presence of parallel plates with mean separation a. Roughness is modeled by specifying a generating functional for correlation functions of the height profile. The two-point correlation function being characterized by its variance, σ2, and correlation length, ℓ. We obtain the partition function of a massless scalar quantum field interacting with the height profile of the surface via a δ-function potential. The partition function is given by a holographic reduction of this model to three coupled scalar fields on a two-dimensional plane. The original three-dimensional space with a flat parallel plate at a distance a from the rough plate is encoded in the nonlocal propagators of the surface fields on its boundary. Feynman rules for this equivalent 2+1-dimensional model are derived and its counterterms constructed. The two-loop contribution to the free energy of this model gives the leading roughness correction. The effective separation, aeff, to a rough plate is measured to a plane that is displaced a distance ρ∝σ2/ℓ from the mean of its profile. This definition of the separation eliminates corrections to the free energy of order 1/a4 and results in unitary scattering matrices. We obtain an effective low-energy model in the limit ℓ≪a. It determines the scattering matrix and equivalent planar scattering surface of a very rough plate in terms of the single length scale ρ. The Casimir force on a rough plate is found to always weaken with decreasing correlation length ℓ. The two-loop approximation to the free energy interpolates between the free energy of the effective low-energy model and that of the proximity force approximation - the force on a very rough plate with σ≳0.5ℓ being weaker than on a planar Dirichlet surface at any separation.

Gauge field entanglement in Kitaev's honeycomb model

NASA Astrophysics Data System (ADS)

Dóra, Balázs; Moessner, Roderich

2018-01-01

A spin fractionalizes into matter and gauge fermions in Kitaev's spin liquid on the honeycomb lattice. This follows from a Jordan-Wigner mapping to fermions, allowing for the construction of a minimal entropy ground-state wave function on the cylinder. We use this to calculate the entanglement entropy by choosing several distinct partitionings. First, by partitioning an infinite cylinder into two, the -ln2 topological entanglement entropy is reconfirmed. Second, the reduced density matrix of the gauge sector on the full cylinder is obtained after tracing out the matter degrees of freedom. This allows for evaluating the gauge entanglement Hamiltonian, which contains infinitely long-range correlations along the symmetry axis of the cylinder. The matter-gauge entanglement entropy is (Ny-1 )ln2 , with Ny the circumference of the cylinder. Third, the rules for calculating the gauge sector entanglement of any partition are determined. Rather small correctly chosen gauge partitions can still account for the topological entanglement entropy in spite of long-range correlations in the gauge entanglement Hamiltonian.

Molecular-sieve chromatography and electrophoresis in polyacrylamide gels

PubMed Central

Morris, C. J. O. R.; Morris, Peggy

1971-01-01

1. The absolute electrophoretic mobilities of eight proteins have been measured at pH8.76, I 0.05, in polyacrylamide gels of 20 different compositions at 10°C. 2. The partition coefficients of these proteins have been determined chromatographically under the same conditions by using columns of granulated polyacrylamide gel prepared simultaneously. 3. The electrophoretic mobilities are an exponential function of the gel concentrations when the latter are corrected for water uptake. The constants of this function have been determined by curvefitting methods. They have been shown to be related to the free solution mobility and to the mean molecular radius respectively. 4. The reduced mobilities have been shown to be a linear function of the partition coefficients by statistical analyses. 5. The physical significance of the relation between electrophoretic mobility and chromatographic phase distribution in gel media is discussed in the context of these results. PMID:5135238

Nikitin et al, ;Methane high-temperature partition function from contact transformations and variational calculations;, Journal of Quantitative Spectroscopy & Radiative Transfer Vol 167 (2015) pp. 53-63

NASA Astrophysics Data System (ADS)

Nikitin, A. V.; Krishna, B. M.; Rey, M.; Tashkun, S. A.; Tyuterev, Vl. G.

2017-09-01

Table 4 of Ref [1] did not contain enough digits to reproduce the fitted Q(T) values for practical applications. The corrected table is given below. This does not affect other Tables and Figures or the conclusions of [1].

Harnessing the Bethe free energy†

PubMed Central

Bapst, Victor

2016-01-01

ABSTRACT A wide class of problems in combinatorics, computer science and physics can be described along the following lines. There are a large number of variables ranging over a finite domain that interact through constraints that each bind a few variables and either encourage or discourage certain value combinations. Examples include the k‐SAT problem or the Ising model. Such models naturally induce a Gibbs measure on the set of assignments, which is characterised by its partition function. The present paper deals with the partition function of problems where the interactions between variables and constraints are induced by a sparse random (hyper)graph. According to physics predictions, a generic recipe called the “replica symmetric cavity method” yields the correct value of the partition function if the underlying model enjoys certain properties [Krzkala et al., PNAS (2007) 10318–10323]. Guided by this conjecture, we prove general sufficient conditions for the success of the cavity method. The proofs are based on a “regularity lemma” for probability measures on sets of the form Ωn for a finite Ω and a large n that may be of independent interest. © 2016 Wiley Periodicals, Inc. Random Struct. Alg., 49, 694–741, 2016 PMID:28035178

Reduced partition function ratios of iron and oxygen in goethite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blanchard, M.; Dauphas, N.; Hu, M. Y.

2015-02-01

First-principles calculations based on the density functional theory (DFT) with or without the addition of a Hubbard U correction, are performed on goethite in order to determine the iron and oxygen reduced partition function ratios (beta-factors). The calculated iron phonon density of states (pDOS), force constant and beta-factor are compared with reevaluated experimental beta-factors obtained from Nuclear Resonant Inelastic X-ray Scattering (NRIXS) measurements. The reappraisal of old experimental data is motivated by the erroneous previous interpretation of the low- and high-energy ends of the NRIXS spectrum of goethite and jarosite samples (Dauphas et al., 2012). Here the NRIXS data aremore » analyzed using the SciPhon software that corrects for non-constant baseline. New NRIXS measurements also demonstrate the reproducibility of the results. Unlike for hematite and pyrite, a significant discrepancy remains between DFT, NRIXS and the existing Mossbauer-derived data. Calculations suggest a slight overestimation of the NRIXS signal possibly related to the baseline definition. The intrinsic features of the samples studied by NRIXS and Mossbauer spectroscopy may also contribute to the discrepancy (e. g., internal structural and/or chemical defects, microstructure, surface contribution). As for oxygen, DFT results indicate that goethite and hematite have similar beta-factors, which suggests almost no fractionation between the two minerals at equilibrium.« less

Statistical model of a flexible inextensible polymer chain: The effect of kinetic energy.

PubMed

Pergamenshchik, V M; Vozniak, A B

2017-01-01

Because of the holonomic constraints, the kinetic energy contribution in the partition function of an inextensible polymer chain is difficult to find, and it has been systematically ignored. We present the first thermodynamic calculation incorporating the kinetic energy of an inextensible polymer chain with the bending energy. To explore the effect of the translation-rotation degrees of freedom, we propose and solve a statistical model of a fully flexible chain of N+1 linked beads which, in the limit of smooth bending, is equivalent to the well-known wormlike chain model. The partition function with the kinetic and bending energies and correlations between orientations of any pair of links and velocities of any pair of beads are found. This solution is precise in the limits of small and large rigidity-to-temperature ratio b/T. The last exact solution is essential as even very "harmless" approximation results in loss of the important effects when the chain is very rigid. For very high b/T, the orientations of different links become fully correlated. Nevertheless, the chain does not go over into a hard rod even in the limit b/T→∞: While the velocity correlation length diverges, the correlations themselves remain weak and tend to the value ∝T/(N+1). The N dependence of the partition function is essentially determined by the kinetic energy contribution. We demonstrate that to obtain the correct energy and entropy in a constrained system, the T derivative of the partition function has to be applied before integration over the constraint-setting variable.

Statistical model of a flexible inextensible polymer chain: The effect of kinetic energy

NASA Astrophysics Data System (ADS)

Pergamenshchik, V. M.; Vozniak, A. B.

2017-01-01

Because of the holonomic constraints, the kinetic energy contribution in the partition function of an inextensible polymer chain is difficult to find, and it has been systematically ignored. We present the first thermodynamic calculation incorporating the kinetic energy of an inextensible polymer chain with the bending energy. To explore the effect of the translation-rotation degrees of freedom, we propose and solve a statistical model of a fully flexible chain of N +1 linked beads which, in the limit of smooth bending, is equivalent to the well-known wormlike chain model. The partition function with the kinetic and bending energies and correlations between orientations of any pair of links and velocities of any pair of beads are found. This solution is precise in the limits of small and large rigidity-to-temperature ratio b /T . The last exact solution is essential as even very "harmless" approximation results in loss of the important effects when the chain is very rigid. For very high b /T , the orientations of different links become fully correlated. Nevertheless, the chain does not go over into a hard rod even in the limit b /T →∞ : While the velocity correlation length diverges, the correlations themselves remain weak and tend to the value ∝T /(N +1 ). The N dependence of the partition function is essentially determined by the kinetic energy contribution. We demonstrate that to obtain the correct energy and entropy in a constrained system, the T derivative of the partition function has to be applied before integration over the constraint-setting variable.

Conformal partition functions of critical percolation from D 3 thermodynamic Bethe Ansatz equations

NASA Astrophysics Data System (ADS)

Morin-Duchesne, Alexi; Klümper, Andreas; Pearce, Paul A.

2017-08-01

Using the planar Temperley-Lieb algebra, critical bond percolation on the square lattice can be reformulated as a loop model. In this form, it is incorporated as {{ L}}{{ M}}(2, 3) in the Yang-Baxter integrable family of logarithmic minimal models {{ L}}{{ M}}( p, p\\prime) . We consider this model of percolation in the presence of boundaries and with periodic boundary conditions. Inspired by Kuniba, Sakai and Suzuki, we rewrite the recently obtained infinite Y-system of functional equations. In this way, we obtain nonlinear integral equations in the form of a closed finite set of TBA equations described by a D 3 Dynkin diagram. Following the methods of Klümper and Pearce, we solve the TBA equations for the conformal finite-size corrections. For the ground states of the standard modules on the strip, these agree with the known central charge c  =  0 and conformal weights Δ1, s for \\renewcommand≥≥slant} s\\in {{ Z}≥slant 1} with Δr, s=\\big((3r-2s){\\hspace{0pt}}^2-1\\big)/24 . For the periodic case, the finite-size corrections agree with the conformal weights Δ0, s , Δ1, s with \\renewcommand{≥{≥slant} s\\in\\frac{1}{2}{{ Z}≥slant 0} . These are obtained analytically using Rogers dilogarithm identities. We incorporate all finite excitations by formulating empirical selection rules for the patterns of zeros of all the eigenvalues of the standard modules. We thus obtain the conformal partition functions on the cylinder and the modular invariant partition function (MIPF) on the torus. By applying q-binomial and q-Narayana identities, it is shown that our refined finitized characters on the strip agree with those of Pearce, Rasmussen and Zuber. For percolation on the torus, the MIPF is a non-diagonal sesquilinear form in affine u(1) characters given by the u(1) partition function Z2, 3(q)=Z2, 3{Circ}(q) . The u(1) operator content is {{ N}}Δ, \\barΔ=1 for Δ=\\barΔ=-\\frac{1}{24}, \\frac{35}{24} and {{ N}}Δ, \\barΔ=2 for Δ=\\barΔ=\\frac{1}{8}, \\frac{1}{3}, \\frac{5}{8} and (Δ, \\barΔ)=(0, 1), (1, 0) . This result is compatible with the general conjecture of Pearce and Rasmussen, namely Zp, p\\prime(q)=Z{Proj}p, p\\prime(q)+np, p\\prime Z{Min}p, p\\prime(q) with np, p\\prime\\in {{ Z}} , where the minimal partition function is Z{Min}2, 3(q)=1 and the lattice derivation fixes n 2,3  =  -1.

Finite-size effects for anisotropic 2D Ising model with various boundary conditions

NASA Astrophysics Data System (ADS)

Izmailian, N. Sh

2012-12-01

We analyze the exact partition function of the anisotropic Ising model on finite M × N rectangular lattices under four different boundary conditions (periodic-periodic (pp), periodic-antiperiodic (pa), antiperiodic-periodic (ap) and antiperiodic-antiperiodic (aa)) obtained by Kaufman (1949 Phys. Rev. 76 1232), Wu and Hu (2002 J. Phys. A: Math. Gen. 35 5189) and Kastening (2002 Phys. Rev. E 66 057103)). We express the partition functions in terms of the partition functions Zα, β(J, k) with (α, β) = (0, 0), (1/2, 0), (0, 1/2) and (1/2, 1/2), J is an interaction coupling and k is an anisotropy parameter. Based on such expressions, we then extend the algorithm of Ivashkevich et al (2002 J. Phys. A: Math. Gen. 35 5543) to derive the exact asymptotic expansion of the logarithm of the partition function for all boundary conditions mentioned above. Our result is f = fbulk + ∑∞p = 0fp(ρ, k)S-p - 1, where f is the free energy of the system, fbulk is the free energy of the bulk, S = MN is the area of the lattice and ρ = M/N is the aspect ratio. All coefficients in this expansion are expressed through analytical functions. We have introduced the effective aspect ratio ρeff = ρ/sinh 2Jc and show that for pp and aa boundary conditions all finite size correction terms are invariant under the transformation ρeff → 1/ρeff. This article is part of ‘Lattice models and integrability’, a special issue of Journal of Physics A: Mathematical and Theoretical in honour of F Y Wu's 80th birthday.

A partitioned correlation function interaction approach for describing electron correlation in atoms

NASA Astrophysics Data System (ADS)

Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.

2013-04-01

The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR function, the variational degrees of freedom in the relative mixing coefficients of the CSFs building the PCFs are inhibited. The constraints on the mixing coefficients lead to small off-sets in computed properties such as hyperfine structure, isotope shift and transition rates, with respect to the correct values. By (partially) deconstraining the mixing coefficients one converges to the correct limits and keeps the tremendous advantage of improved convergence rates that comes from the use of several orbital sets. Reducing ultimately each PCF to a single CSF with its own orbital basis leads to a non-orthogonal CI approach. Various perspectives of the new method are given.

A statistical mechanical approach to restricted integer partition functions

NASA Astrophysics Data System (ADS)

Zhou, Chi-Chun; Dai, Wu-Sheng

2018-05-01

The main aim of this paper is twofold: (1) suggesting a statistical mechanical approach to the calculation of the generating function of restricted integer partition functions which count the number of partitions—a way of writing an integer as a sum of other integers under certain restrictions. In this approach, the generating function of restricted integer partition functions is constructed from the canonical partition functions of various quantum gases. (2) Introducing a new type of restricted integer partition functions corresponding to general statistics which is a generalization of Gentile statistics in statistical mechanics; many kinds of restricted integer partition functions are special cases of this restricted integer partition function. Moreover, with statistical mechanics as a bridge, we reveal a mathematical fact: the generating function of restricted integer partition function is just the symmetric function which is a class of functions being invariant under the action of permutation groups. Using this approach, we provide some expressions of restricted integer partition functions as examples.

Assessing Many-Body Effects of Water Self-Ions. I: OH-(H2O) n Clusters.

PubMed

Egan, Colin K; Paesani, Francesco

2018-04-10

The importance of many-body effects in the hydration of the hydroxide ion (OH - ) is investigated through a systematic analysis of the many-body expansion of the interaction energy carried out at the CCSD(T) level of theory, extrapolated to the complete basis set limit, for the low-lying isomers of OH - (H 2 O) n clusters, with n = 1-5. This is accomplished by partitioning individual fragments extracted from the whole clusters into "groups" that are classified by both the number of OH - and water molecules and the hydrogen bonding connectivity within each fragment. With the aid of the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method, this structure-based partitioning is found to largely correlate with the character of different many-body interactions, such as cooperative and anticooperative hydrogen bonding, within each fragment. This analysis emphasizes the importance of a many-body representation of inductive electrostatics and charge transfer in modeling OH - hydration. Furthermore, the rapid convergence of the many-body expansion of the interaction energy also suggests a rigorous path for the development of analytical potential energy functions capable of describing individual OH - -water many-body terms, with chemical accuracy. Finally, a comparison between the reference CCSD(T) many-body interaction terms with the corresponding values obtained with various exchange-correlation functionals demonstrates that range-separated, dispersion-corrected, hybrid functionals exhibit the highest accuracy, while GGA functionals, with or without dispersion corrections, are inadequate to describe OH - -water interactions.

Examining and Elaborating upon the Nature of Elementary Prospective Teachers' Conceptions of Partitive Division with Fractions

ERIC Educational Resources Information Center

Jansen, Amanda; Hohensee, Charles

2016-01-01

The purpose of this study was to examine and elaborate upon elementary prospective teachers' (PSTs) conceptions of partitive division with fractions. We examined the degree to which PSTs' conceptions were connected (i.e., capable of translating between representations correctly; aware that partitive division generates a unit rate for its quotient)…

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.

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.

Methods for selecting fixed-effect models for heterogeneous codon evolution, with comments on their application to gene and genome data.

PubMed

Bao, Le; Gu, Hong; Dunn, Katherine A; Bielawski, Joseph P

2007-02-08

Models of codon evolution have proven useful for investigating the strength and direction of natural selection. In some cases, a priori biological knowledge has been used successfully to model heterogeneous evolutionary dynamics among codon sites. These are called fixed-effect models, and they require that all codon sites are assigned to one of several partitions which are permitted to have independent parameters for selection pressure, evolutionary rate, transition to transversion ratio or codon frequencies. For single gene analysis, partitions might be defined according to protein tertiary structure, and for multiple gene analysis partitions might be defined according to a gene's functional category. Given a set of related fixed-effect models, the task of selecting the model that best fits the data is not trivial. In this study, we implement a set of fixed-effect codon models which allow for different levels of heterogeneity among partitions in the substitution process. We describe strategies for selecting among these models by a backward elimination procedure, Akaike information criterion (AIC) or a corrected Akaike information criterion (AICc). We evaluate the performance of these model selection methods via a simulation study, and make several recommendations for real data analysis. Our simulation study indicates that the backward elimination procedure can provide a reliable method for model selection in this setting. We also demonstrate the utility of these models by application to a single-gene dataset partitioned according to tertiary structure (abalone sperm lysin), and a multi-gene dataset partitioned according to the functional category of the gene (flagellar-related proteins of Listeria). Fixed-effect models have advantages and disadvantages. Fixed-effect models are desirable when data partitions are known to exhibit significant heterogeneity or when a statistical test of such heterogeneity is desired. They have the disadvantage of requiring a priori knowledge for partitioning sites. We recommend: (i) selection of models by using backward elimination rather than AIC or AICc, (ii) use a stringent cut-off, e.g., p = 0.0001, and (iii) conduct sensitivity analysis of results. With thoughtful application, fixed-effect codon models should provide a useful tool for large scale multi-gene analyses.

Instantons on ALE spaces and orbifold partitions

NASA Astrophysics Data System (ADS)

Dijkgraaf, Robbert; Sułkowski, Piotr

2008-03-01

We consider Script N = 4 theories on ALE spaces of Ak-1 type. As is well known, their partition functions coincide with Ak-1 affine characters. We show that these partition functions are equal to the generating functions of some peculiar classes of partitions which we introduce under the name 'orbifold partitions'. These orbifold partitions turn out to be related to the generalized Frobenius partitions introduced by G. E. Andrews some years ago. We relate the orbifold partitions to the blended partitions and interpret explicitly in terms of a free fermion system.

Continuum limit of electrostatic gyrokinetic absolute equilibrium

NASA Astrophysics Data System (ADS)

Zhu, Jian-Zhou

2012-06-01

Electrostatic gyrokinetic absolute equilibria with continuum velocity field are obtained through the partition function and through the Green function of the functional integral. The new results justify and explain the prescription for quantization/discretization or taking the continuum limit of velocity. The mistakes in the Appendix D of our earlier work [J.-Z. Zhu and G. W. Hammett, Phys. Plasmas 17, 122307 (2010)] are explained and corrected. If the lattice spacing for discretizing velocity is big enough, all the invariants could concentrate at the lowest Fourier modes in a negative-temperature state, which might indicate a possible variation of the dual cascade picture in 2D plasma turbulence.

Black hole meiosis

NASA Astrophysics Data System (ADS)

van Herck, Walter; Wyder, Thomas

2010-04-01

The enumeration of BPS bound states in string theory needs refinement. Studying partition functions of particles made from D-branes wrapped on algebraic Calabi-Yau 3-folds, and classifying states using split attractor flow trees, we extend the method for computing a refined BPS index, [1]. For certain D-particles, a finite number of microstates, namely polar states, exclusively realized as bound states, determine an entire partition function (elliptic genus). This underlines their crucial importance: one might call them the ‘chromosomes’ of a D-particle or a black hole. As polar states also can be affected by our refinement, previous predictions on elliptic genera are modified. This can be metaphorically interpreted as ‘crossing-over in the meiosis of a D-particle’. Our results improve on [2], provide non-trivial evidence for a strong split attractor flow tree conjecture, and thus suggest that we indeed exhaust the BPS spectrum. In the D-brane description of a bound state, the necessity for refinement results from the fact that tachyonic strings split up constituent states into ‘generic’ and ‘special’ states. These are enumerated separately by topological invariants, which turn out to be partitions of Donaldson-Thomas invariants. As modular predictions provide a check on many of our results, we have compelling evidence that our computations are correct.

Understanding the atmospheric measurement and behavior of perfluorooctanoic acid.

PubMed

Webster, Eva M; Ellis, David A

2012-09-01

The recently reported quantification of the atmospheric sampling artifact for perfluorooctanoic acid (PFOA) was applied to existing gas and particle concentration measurements. Specifically, gas phase concentrations were increased by a factor of 3.5 and particle-bound concentrations by a factor of 0.1. The correlation constants in two particle-gas partition coefficient (K(QA)) estimation equations were determined for multiple studies with and without correcting for the sampling artifact. Correction for the sampling artifact gave correlation constants with improved agreement to those reported for other neutral organic contaminants, thus supporting the application of the suggested correction factors for perfluorinated carboxylic acids. Applying the corrected correlation constant to a recent multimedia modeling study improved model agreement with corrected, reported, atmospheric concentrations. This work confirms that there is sufficient partitioning to the gas phase to support the long-range atmospheric transport of PFOA. Copyright © 2012 SETAC.

Modular structure of functional networks in olfactory memory.

PubMed

Meunier, David; Fonlupt, Pierre; Saive, Anne-Lise; Plailly, Jane; Ravel, Nadine; Royet, Jean-Pierre

2014-07-15

Graph theory enables the study of systems by describing those systems as a set of nodes and edges. Graph theory has been widely applied to characterize the overall structure of data sets in the social, technological, and biological sciences, including neuroscience. Modular structure decomposition enables the definition of sub-networks whose components are gathered in the same module and work together closely, while working weakly with components from other modules. This processing is of interest for studying memory, a cognitive process that is widely distributed. We propose a new method to identify modular structure in task-related functional magnetic resonance imaging (fMRI) networks. The modular structure was obtained directly from correlation coefficients and thus retained information about both signs and weights. The method was applied to functional data acquired during a yes-no odor recognition memory task performed by young and elderly adults. Four response categories were explored: correct (Hit) and incorrect (False alarm, FA) recognition and correct and incorrect rejection. We extracted time series data for 36 areas as a function of response categories and age groups and calculated condition-based weighted correlation matrices. Overall, condition-based modular partitions were more homogeneous in young than elderly subjects. Using partition similarity-based statistics and a posteriori statistical analyses, we demonstrated that several areas, including the hippocampus, caudate nucleus, and anterior cingulate gyrus, belonged to the same module more frequently during Hit than during all other conditions. Modularity values were negatively correlated with memory scores in the Hit condition and positively correlated with bias scores (liberal/conservative attitude) in the Hit and FA conditions. We further demonstrated that the proportion of positive and negative links between areas of different modules (i.e., the proportion of correlated and anti-correlated areas) accounted for most of the observed differences in signed modularity. Taken together, our results provided some evidence that the neural networks involved in odor recognition memory are organized into modules and that these modular partitions are linked to behavioral performance and individual strategies. Copyright © 2014 Elsevier Inc. All rights reserved.

Going from microscopic to macroscopic on nonuniform growing domains.

PubMed

Yates, Christian A; Baker, Ruth E; Erban, Radek; Maini, Philip K

2012-08-01

Throughout development, chemical cues are employed to guide the functional specification of underlying tissues while the spatiotemporal distributions of such chemicals can be influenced by the growth of the tissue itself. These chemicals, termed morphogens, are often modeled using partial differential equations (PDEs). The connection between discrete stochastic and deterministic continuum models of particle migration on growing domains was elucidated by Baker, Yates, and Erban [Bull. Math. Biol. 72, 719 (2010)] in which the migration of individual particles was modeled as an on-lattice position-jump process. We build on this work by incorporating a more physically reasonable description of domain growth. Instead of allowing underlying lattice elements to instantaneously double in size and divide, we allow incremental element growth and splitting upon reaching a predefined threshold size. Such a description of domain growth necessitates a nonuniform partition of the domain. We first demonstrate that an individual-based stochastic model for particle diffusion on such a nonuniform domain partition is equivalent to a PDE model of the same phenomenon on a nongrowing domain, providing the transition rates (which we derive) are chosen correctly and we partition the domain in the correct manner. We extend this analysis to the case where the domain is allowed to change in size, altering the transition rates as necessary. Through application of the master equation formalism we derive a PDE for particle density on this growing domain and corroborate our findings with numerical simulations.

Algorithms and physical parameters involved in the calculation of model stellar atmospheres

NASA Astrophysics Data System (ADS)

Merlo, D. C.

This contribution summarizes the Doctoral Thesis presented at Facultad de Matemática, Astronomía y Física, Universidad Nacional de Córdoba for the degree of PhD in Astronomy. We analyze some algorithms and physical parameters involved in the calculation of model stellar atmospheres, such as atomic partition functions, functional relations connecting gaseous and electronic pressure, molecular formation, temperature distribution, chemical compositions, Gaunt factors, atomic cross-sections and scattering sources, as well as computational codes for calculating models. Special attention is paid to the integration of hydrostatic equation. We compare our results with those obtained by other authors, finding reasonable agreement. We make efforts on the implementation of methods that modify the originally adopted temperature distribution in the atmosphere, in order to obtain constant energy flux throughout. We find limitations and we correct numerical instabilities. We integrate the transfer equation solving directly the integral equation involving the source function. As a by-product, we calculate updated atomic partition functions of the light elements. Also, we discuss and enumerate carefully selected formulae for the monochromatic absorption and dispersion of some atomic and molecular species. Finally, we obtain a flexible code to calculate model stellar atmospheres.

From r-spin intersection numbers to Hodge integrals

NASA Astrophysics Data System (ADS)

Ding, Xiang-Mao; Li, Yuping; Meng, Lingxian

2016-01-01

Generalized Kontsevich Matrix Model (GKMM) with a certain given potential is the partition function of r-spin intersection numbers. We represent this GKMM in terms of fermions and expand it in terms of the Schur polynomials by boson-fermion correspondence, and link it with a Hurwitz partition function and a Hodge partition by operators in a widehat{GL}(∞) group. Then, from a W 1+∞ constraint of the partition function of r-spin intersection numbers, we get a W 1+∞ constraint for the Hodge partition function. The W 1+∞ constraint completely determines the Schur polynomials expansion of the Hodge partition function.

Novel medium-throughput technique for investigating drug-cyclodextrin complexation by pH-metric titration using the partition coefficient method.

PubMed

Dargó, Gergő; Boros, Krisztina; Péter, László; Malanga, Milo; Sohajda, Tamás; Szente, Lajos; Balogh, György T

2018-05-05

The present study was aimed to develop a medium-throughput screening technique for investigation of cyclodextrin (CD)-active pharmaceutical ingredient (API) complexes. Dual-phase potentiometric lipophilicity measurement, as gold standard technique, was combined with the partition coefficient method (plotting the reciprocal of partition coefficients of APIs as a function of CD concentration). A general equation was derived for determination of stability constants of 1:1 CD-API complexes (K 1:1,CD ) based on solely the changes of partition coefficients (logP o/w N -logP app N ), without measurement of the actual API concentrations. Experimentally determined logP value (-1.64) of 6-deoxy-6[(5/6)-fluoresceinylthioureido]-HPBCD (FITC-NH-HPBCD) was used to estimate the logP value (≈ -2.5 to -3) of (2-hydroxypropyl)-ß-cyclodextrin (HPBCD). The results suggested that the amount of HPBCD can be considered to be inconsequential in the octanol phase. The decrease of octanol volume due to the octanol-CD complexation was considered, thus a corrected octanol-water phase ratio was also introduced. The K 1:1,CD values obtained by this developed method showed a good accordance with the results from other orthogonal methods. Copyright © 2018 Elsevier B.V. All rights reserved.

PERCUTANEOUS RADIOFREQUENCY ASSISTED LIVER PARTITION WITH PORTAL VEIN EMBOLIZATION FOR STAGED HEPATECTOMY (PRALPPS).

PubMed

Giménez, Mariano E; Houghton, Eduardo J; Davrieux, C Federico; Serra, Edgardo; Pessaux, Patrick; Palermo, Mariano; Acquafresca, Pablo A; Finger, Caetano; Dallemagne, Bernard; Marescaux, Jacques

2018-03-01

When a major hepatic resection is necessary, sometimes the future liver remnant is not enough to maintain sufficient liver function and patients are more likely to develop liver failure after surgery. To test the hypothesis that performing a percutaneous radiofrecuency liver partition plus percutaneous portal vein embolization (PRALPPS) for stage hepatectomy in pigs is feasible. Four pigs (Sus scrofa domesticus) both sexes with weights between 25 to 35 kg underwent percutaneous portal vein embolization with coils of the left portal vein. By contrasted CT, the difference between the liver parenchyma corresponding to the embolized zone and the normal one was identified. Immediately, using the fusion of images between ultrasound and CT as a guide, radiofrequency needles were placed percutaneouslyand then ablated until the liver partition was complete. Finally, hepatectomy was completed with a laparoscopic approach. All animals have survived the procedures, with no reported complications. The successful portal embolization process was confirmed both by portography and CT. In the macroscopic analysis of the pieces, the depth of the ablation was analyzed. The hepatic hilum was respected. On the other hand, the correct position of the embolization material on the left portal vein could be also observed. "Percutaneous radiofrequency assisted liver partition with portal vein embolization" (PRALLPS) is a feasible procedure.

Bounds for the Eventual Positivity of Difference Functions of Partitions

NASA Astrophysics Data System (ADS)

Woodford, Roger

2007-01-01

In this paper we specialize work done by Bateman and Erdos concerning difference functions of partition functions. In particular, we are concerned with partitions into fixed powers of the primes. We show that any difference function of these partition functions is eventually increasing, and derive explicit bounds for when it will attain strictly positive values. From these bounds an asymptotic result is derived.

77 FR 46289 - Technical Corrections to Organizational Names, Addresses, and OMB Control Numbers

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-03

...]795.232 Inhalation and dermal pharmacokinetics of commercial hexane. * * * * * (c) * * * (2) * * * (i... to read as follows: Sec. 799.6755 TSCA partition coefficient (n-octanol/water), shake flask method... read as follows: Sec. 799.6756 TSCA partition coefficient (n-octanol/water), generator column method...

An efficient approach for treating composition-dependent diffusion within organic particles

DOE PAGES

O'Meara, Simon; Topping, David O.; Zaveri, Rahul A.; ...

2017-09-07

Mounting evidence demonstrates that under certain conditions the rate of component partitioning between the gas and particle phase in atmospheric organic aerosol is limited by particle-phase diffusion. To date, however, particle-phase diffusion has not been incorporated into regional atmospheric models. An analytical rather than numerical solution to diffusion through organic particulate matter is desirable because of its comparatively small computational expense in regional models. Current analytical models assume diffusion to be independent of composition and therefore use a constant diffusion coefficient. To realistically model diffusion, however, it should be composition-dependent (e.g. due to the partitioning of components that plasticise, vitrifymore » or solidify). This study assesses the modelling capability of an analytical solution to diffusion corrected to account for composition dependence against a numerical solution. Results show reasonable agreement when the gas-phase saturation ratio of a partitioning component is constant and particle-phase diffusion limits partitioning rate (<10% discrepancy in estimated radius change). However, when the saturation ratio of the partitioning component varies, a generally applicable correction cannot be found, indicating that existing methodologies are incapable of deriving a general solution. Until such time as a general solution is found, caution should be given to sensitivity studies that assume constant diffusivity. Furthermore, the correction was implemented in the polydisperse, multi-process Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) and is used to illustrate how the evolution of number size distribution may be accelerated by condensation of a plasticising component onto viscous organic particles.« less

An efficient approach for treating composition-dependent diffusion within organic particles

DOE Office of Scientific and Technical Information (OSTI.GOV)

O'Meara, Simon; Topping, David O.; Zaveri, Rahul A.

Mounting evidence demonstrates that under certain conditions the rate of component partitioning between the gas and particle phase in atmospheric organic aerosol is limited by particle-phase diffusion. To date, however, particle-phase diffusion has not been incorporated into regional atmospheric models. An analytical rather than numerical solution to diffusion through organic particulate matter is desirable because of its comparatively small computational expense in regional models. Current analytical models assume diffusion to be independent of composition and therefore use a constant diffusion coefficient. To realistically model diffusion, however, it should be composition-dependent (e.g. due to the partitioning of components that plasticise, vitrifymore » or solidify). This study assesses the modelling capability of an analytical solution to diffusion corrected to account for composition dependence against a numerical solution. Results show reasonable agreement when the gas-phase saturation ratio of a partitioning component is constant and particle-phase diffusion limits partitioning rate (<10% discrepancy in estimated radius change). However, when the saturation ratio of the partitioning component varies, a generally applicable correction cannot be found, indicating that existing methodologies are incapable of deriving a general solution. Until such time as a general solution is found, caution should be given to sensitivity studies that assume constant diffusivity. Furthermore, the correction was implemented in the polydisperse, multi-process Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) and is used to illustrate how the evolution of number size distribution may be accelerated by condensation of a plasticising component onto viscous organic particles.« less

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.

PubMed

Ghosh, Soumen; Cramer, Christopher J; Truhlar, Donald G; Gagliardi, Laura

2017-04-01

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e. , systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. We recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet-triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet-triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

Dynamic Computation Offloading for Low-Power Wearable Health Monitoring Systems.

PubMed

Kalantarian, Haik; Sideris, Costas; Mortazavi, Bobak; Alshurafa, Nabil; Sarrafzadeh, Majid

2017-03-01

The objective of this paper is to describe and evaluate an algorithm to reduce power usage and increase battery lifetime for wearable health-monitoring devices. We describe a novel dynamic computation offloading scheme for real-time wearable health monitoring devices that adjusts the partitioning of data processing between the wearable device and mobile application as a function of desired classification accuracy. By making the correct offloading decision based on current system parameters, we show that we are able to reduce system power by as much as 20%. We demonstrate that computation offloading can be applied to real-time monitoring systems, and yields significant power savings. Making correct offloading decisions for health monitoring devices can extend battery life and improve adherence.

Communication: Charge-population based dispersion interactions for molecules and materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stöhr, Martin; Department Chemie, Technische Universität München, Lichtenbergstr. 4, D-85748 Garching; Michelitsch, Georg S.

2016-04-21

We introduce a system-independent method to derive effective atomic C{sub 6} coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in electronic structure calculations without recourse to electron-density partitioning schemes and expands their applicability to semi-empirical methods and tight-binding Hamiltonians. We show that the accuracy of our method is en par with established electron-density partitioning based approaches in describing intermolecular C{sub 6} coefficients as well as dispersion energies of weakly bound molecular dimers, organic crystals, and supramolecular complexes. We showcase the utility of our approach by incorporation of the recentlymore » developed many-body dispersion method [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012)] into the semi-empirical density functional tight-binding method and propose the latter as a viable technique to study hybrid organic-inorganic interfaces.« less

Finite size effects in the thermodynamics of a free neutral scalar field

NASA Astrophysics Data System (ADS)

Parvan, A. S.

2018-04-01

The exact analytical lattice results for the partition function of the free neutral scalar field in one spatial dimension in both the configuration and the momentum space were obtained in the framework of the path integral method. The symmetric square matrices of the bilinear forms on the vector space of fields in both configuration space and momentum space were found explicitly. The exact lattice results for the partition function were generalized to the three-dimensional spatial momentum space and the main thermodynamic quantities were derived both on the lattice and in the continuum limit. The thermodynamic properties and the finite volume corrections to the thermodynamic quantities of the free real scalar field were studied. We found that on the finite lattice the exact lattice results for the free massive neutral scalar field agree with the continuum limit only in the region of small values of temperature and volume. However, at these temperatures and volumes the continuum physical quantities for both massive and massless scalar field deviate essentially from their thermodynamic limit values and recover them only at high temperatures or/and large volumes in the thermodynamic limit.

Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP.

PubMed

Vitale, Valerio; Dziedzic, Jacek; Dubois, Simon M-M; Fangohr, Hans; Skylaris, Chris-Kriton

2015-07-14

Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFT-MD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in the understanding and assignment of experimental peaks and bands at finite temperature, particularly in the case of floppy molecules. Linear-scaling DFT methods can be used to study large and complex systems, such as peptides, DNA strands, amorphous solids, and molecules in solution. Here, we present the implementation of DFT-MD IR spectroscopy in the ONETEP linear-scaling code. In addition, two methods for partitioning the dipole moment within the ONETEP framework are presented. Dipole moment partitioning allows us to compute spectra of molecules in solution, which fully include the effects of the solvent, while at the same time removing the solvent contribution from the spectra.

Theory of thermal conductivity in the disordered electron liquid

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schwiete, G., E-mail: schwiete@uni-mainz.de; Finkel’stein, A. M.

2016-03-15

We study thermal conductivity in the disordered two-dimensional electron liquid in the presence of long-range Coulomb interactions. We describe a microscopic analysis of the problem using the partition function defined on the Keldysh contour as a starting point. We extend the renormalization group (RG) analysis developed for thermal transport in the disordered Fermi liquid and include scattering processes induced by the long-range Coulomb interaction in the sub-temperature energy range. For the thermal conductivity, unlike for the electrical conductivity, these scattering processes yield a logarithmic correction that may compete with the RG corrections. The interest in this correction arises from themore » fact that it violates the Wiedemann–Franz law. We checked that the sub-temperature correction to the thermal conductivity is not modified either by the inclusion of Fermi liquid interaction amplitudes or as a result of the RG flow. We therefore expect that the answer obtained for this correction is final. We use the theory to describe thermal transport on the metallic side of the metal–insulator transition in Si MOSFETs.« less

Partitioning in Avionics Architectures: Requirements, Mechanisms, and Assurance

NASA Technical Reports Server (NTRS)

Rushby, John

1999-01-01

Automated aircraft control has traditionally been divided into distinct "functions" that are implemented separately (e.g., autopilot, autothrottle, flight management); each function has its own fault-tolerant computer system, and dependencies among different functions are generally limited to the exchange of sensor and control data. A by-product of this "federated" architecture is that faults are strongly contained within the computer system of the function where they occur and cannot readily propagate to affect the operation of other functions. More modern avionics architectures contemplate supporting multiple functions on a single, shared, fault-tolerant computer system where natural fault containment boundaries are less sharply defined. Partitioning uses appropriate hardware and software mechanisms to restore strong fault containment to such integrated architectures. This report examines the requirements for partitioning, mechanisms for their realization, and issues in providing assurance for partitioning. Because partitioning shares some concerns with computer security, security models are reviewed and compared with the concerns of partitioning.

An Efficient Algorithm for Partitioning and Authenticating Problem-Solutions of eLeaming Contents

ERIC Educational Resources Information Center

Dewan, Jahangir; Chowdhury, Morshed; Batten, Lynn

2013-01-01

Content authenticity and correctness is one of the important challenges in eLearning as there can be many solutions to one specific problem in cyber space. Therefore, the authors feel it is necessary to map problems to solutions using graph partition and weighted bipartite matching. This article proposes an efficient algorithm to partition…

Canonical partition functions: ideal quantum gases, interacting classical gases, and interacting quantum gases

NASA Astrophysics Data System (ADS)

Zhou, Chi-Chun; Dai, Wu-Sheng

2018-02-01

In statistical mechanics, for a system with a fixed number of particles, e.g. a finite-size system, strictly speaking, the thermodynamic quantity needs to be calculated in the canonical ensemble. Nevertheless, the calculation of the canonical partition function is difficult. In this paper, based on the mathematical theory of the symmetric function, we suggest a method for the calculation of the canonical partition function of ideal quantum gases, including ideal Bose, Fermi, and Gentile gases. Moreover, we express the canonical partition functions of interacting classical and quantum gases given by the classical and quantum cluster expansion methods in terms of the Bell polynomial in mathematics. The virial coefficients of ideal Bose, Fermi, and Gentile gases are calculated from the exact canonical partition function. The virial coefficients of interacting classical and quantum gases are calculated from the canonical partition function by using the expansion of the Bell polynomial, rather than calculated from the grand canonical potential.

Blind multirigid retrospective motion correction of MR images.

PubMed

Loktyushin, Alexander; Nickisch, Hannes; Pohmann, Rolf; Schölkopf, Bernhard

2015-04-01

Physiological nonrigid motion is inevitable when imaging, e.g., abdominal viscera, and can lead to serious deterioration of the image quality. Prospective techniques for motion correction can handle only special types of nonrigid motion, as they only allow global correction. Retrospective methods developed so far need guidance from navigator sequences or external sensors. We propose a fully retrospective nonrigid motion correction scheme that only needs raw data as an input. Our method is based on a forward model that describes the effects of nonrigid motion by partitioning the image into patches with locally rigid motion. Using this forward model, we construct an objective function that we can optimize with respect to both unknown motion parameters per patch and the underlying sharp image. We evaluate our method on both synthetic and real data in 2D and 3D. In vivo data was acquired using standard imaging sequences. The correction algorithm significantly improves the image quality. Our compute unified device architecture (CUDA)-enabled graphic processing unit implementation ensures feasible computation times. The presented technique is the first computationally feasible retrospective method that uses the raw data of standard imaging sequences, and allows to correct for nonrigid motion without guidance from external motion sensors. © 2014 Wiley Periodicals, Inc.

Orbifold Schur index and IR formula

NASA Astrophysics Data System (ADS)

Imamura, Yosuke

2018-04-01

We discuss an orbifold version of the Schur index defined as the supersymmetric partition function in S^3/{Z}_n×{S}^1. We first give a general formula for Lagrangian theories obtained by the localization technique, and then suggest a generalization of the Cordova and Shao IR formula. We confirm that the generalized IR formula gives the correct answer for systems with free hypermultiplets if we tune the background fields so that they are invariant under the orbifold action. Unfortunately, we find disagreement for theories with dynamical vector multiplets.

Cylindric partitions, {{\\boldsymbol{ W }}}_{r} characters and the Andrews-Gordon-Bressoud identities

NASA Astrophysics Data System (ADS)

Foda, O.; Welsh, T. A.

2016-04-01

We study the Andrews-Gordon-Bressoud (AGB) generalisations of the Rogers-Ramanujan q-series identities in the context of cylindric partitions. We recall the definition of r-cylindric partitions, and provide a simple proof of Borodin’s product expression for their generating functions, that can be regarded as a limiting case of an unpublished proof by Krattenthaler. We also recall the relationships between the r-cylindric partition generating functions, the principal characters of {\\hat{{sl}}}r algebras, the {{\\boldsymbol{ M }}}r r,r+d minimal model characters of {{\\boldsymbol{ W }}}r algebras, and the r-string abaci generating functions, providing simple proofs for each. We then set r = 2, and use two-cylindric partitions to re-derive the AGB identities as follows. Firstly, we use Borodin’s product expression for the generating functions of the two-cylindric partitions with infinitely long parts, to obtain the product sides of the AGB identities, times a factor {(q;q)}∞ -1, which is the generating function of ordinary partitions. Next, we obtain a bijection from the two-cylindric partitions, via two-string abaci, into decorated versions of Bressoud’s restricted lattice paths. Extending Bressoud’s method of transforming between restricted paths that obey different restrictions, we obtain sum expressions with manifestly non-negative coefficients for the generating functions of the two-cylindric partitions which contains a factor {(q;q)}∞ -1. Equating the product and sum expressions of the same two-cylindric partitions, and canceling a factor of {(q;q)}∞ -1 on each side, we obtain the AGB identities.

A Study of the Thermal Environment Developed by a Traveling Slipper at High Velocity

DTIC Science & Technology

2013-03-01

Power Partition Function The next partition function takes the same formulation as the powered function but now the exponent is squared. The...function and note the squared term in the exponent . 66 Equation 4.27 (4.36) Thus far the three partition functions each give a predicted...hypothesized that the function would fall somewhere between the first exponential decay function and the power function. However, by squaring the exponent

Task-specific image partitioning.

PubMed

Kim, Sungwoong; Nowozin, Sebastian; Kohli, Pushmeet; Yoo, Chang D

2013-02-01

Image partitioning is an important preprocessing step for many of the state-of-the-art algorithms used for performing high-level computer vision tasks. Typically, partitioning is conducted without regard to the task in hand. We propose a task-specific image partitioning framework to produce a region-based image representation that will lead to a higher task performance than that reached using any task-oblivious partitioning framework and existing supervised partitioning framework, albeit few in number. The proposed method partitions the image by means of correlation clustering, maximizing a linear discriminant function defined over a superpixel graph. The parameters of the discriminant function that define task-specific similarity/dissimilarity among superpixels are estimated based on structured support vector machine (S-SVM) using task-specific training data. The S-SVM learning leads to a better generalization ability while the construction of the superpixel graph used to define the discriminant function allows a rich set of features to be incorporated to improve discriminability and robustness. We evaluate the learned task-aware partitioning algorithms on three benchmark datasets. Results show that task-aware partitioning leads to better labeling performance than the partitioning computed by the state-of-the-art general-purpose and supervised partitioning algorithms. We believe that the task-specific image partitioning paradigm is widely applicable to improving performance in high-level image understanding tasks.

Intersecting surface defects and instanton partition functions

NASA Astrophysics Data System (ADS)

Pan, Yiwen; Peelaers, Wolfger

2017-07-01

We analyze intersecting surface defects inserted in interacting four-dimensional N=2 supersymmetric quantum field theories. We employ the realization of a class of such systems as the infrared fixed points of renormalization group flows from larger theories, triggered by perturbed Seiberg-Witten monopole-like configurations, to compute their partition functions. These results are cast into the form of a partition function of 4d/2d/0d coupled systems. Our computations provide concrete expressions for the instanton partition function in the presence of intersecting defects and we study the corresponding ADHM model.

Off-diagonal series expansion for quantum partition functions

NASA Astrophysics Data System (ADS)

Hen, Itay

2018-05-01

We derive an integral-free thermodynamic perturbation series expansion for quantum partition functions which enables an analytical term-by-term calculation of the series. The expansion is carried out around the partition function of the classical component of the Hamiltonian with the expansion parameter being the strength of the off-diagonal, or quantum, portion. To demonstrate the usefulness of the technique we analytically compute to third order the partition functions of the 1D Ising model with longitudinal and transverse fields, and the quantum 1D Heisenberg model.

Exact Path Integral for 3D Quantum Gravity.

PubMed

Iizuka, Norihiro; Tanaka, Akinori; Terashima, Seiji

2015-10-16

Three-dimensional Euclidean pure gravity with a negative cosmological constant can be formulated in terms of the Chern-Simons theory, classically. This theory can be written in a supersymmetric way by introducing auxiliary gauginos and scalars. We calculate the exact partition function of this Chern-Simons theory by using the localization technique. Thus, we obtain the quantum gravity partition function, assuming that it can be obtained nonperturbatively by summing over partition functions of the Chern-Simons theory on topologically different manifolds. The resultant partition function is modular invariant, and, in the case in which the central charge is expected to be 24, it is the J function, predicted by Witten.

New approach to canonical partition functions computation in Nf=2 lattice QCD at finite baryon density

NASA Astrophysics Data System (ADS)

Bornyakov, V. G.; Boyda, D. L.; Goy, V. A.; Molochkov, A. V.; Nakamura, Atsushi; Nikolaev, A. A.; Zakharov, V. I.

2017-05-01

We propose and test a new approach to computation of canonical partition functions in lattice QCD at finite density. We suggest a few steps procedure. We first compute numerically the quark number density for imaginary chemical potential i μq I . Then we restore the grand canonical partition function for imaginary chemical potential using the fitting procedure for the quark number density. Finally we compute the canonical partition functions using high precision numerical Fourier transformation. Additionally we compute the canonical partition functions using the known method of the hopping parameter expansion and compare results obtained by two methods in the deconfining as well as in the confining phases. The agreement between two methods indicates the validity of the new method. Our numerical results are obtained in two flavor lattice QCD with clover improved Wilson fermions.

A rotamer energy level study of sulfuric acid.

PubMed

Partanen, Lauri; Pesonen, Janne; Sjöholm, Elina; Halonen, Lauri

2013-10-14

It is a common approach in quantum chemical calculations for polyatomic molecules to rigidly constrain some of the degrees of freedom in order to make the calculations computationally feasible. However, the presence of the rigid constraints also affects the kinetic energy operator resulting in the frozen mode correction, originally derived by Pesonen [J. Chem. Phys. 139, 144310 (2013)]. In this study, we compare the effects of this correction to several different approximations to the kinetic energy operator used in the literature, in the specific case of the rotamer energy levels of sulfuric acid. The two stable conformers of sulfuric acid are connected by the rotations of the O-S-O-H dihedral angles and possess C2 and Cs symmetry in the order of increasing energy. Our results show that of the models tested, the largest differences with the frozen mode corrected values were obtained by simply omitting the passive degrees of freedom. For the lowest 17 excited states, this inappropriate treatment introduces an increase of 9.6 cm(-1) on average, with an increase of 8.7 cm(-1) in the zero-point energies. With our two-dimensional potential energy surface calculated at the CCSD(T)-F12a/VDZ-F12 level, we observe a radical shift in the density of states compared to the harmonic picture, combined with an increase in zero point energy. Thus, we conclude that the quantum mechanical inclusion of the different conformers of sulfuric acid have a significant effect on its vibrational partition function, suggesting that it will also have an impact on the computational values of the thermodynamic properties of any reactions where sulfuric acid plays a role. Finally, we also considered the effect of the anharmonicities for the other vibrational degrees of freedom with a VSCF-calculation at the DF-MP2-F12/VTZ-F12 level of theory but found that the inclusion of the other conformer had the more important effect on the vibrational partition function.

Unsupervised hierarchical partitioning of hyperspectral images: application to marine algae identification

NASA Astrophysics Data System (ADS)

Chen, B.; Chehdi, K.; De Oliveria, E.; Cariou, C.; Charbonnier, B.

2015-10-01

In this paper a new unsupervised top-down hierarchical classification method to partition airborne hyperspectral images is proposed. The unsupervised approach is preferred because the difficulty of area access and the human and financial resources required to obtain ground truth data, constitute serious handicaps especially over large areas which can be covered by airborne or satellite images. The developed classification approach allows i) a successive partitioning of data into several levels or partitions in which the main classes are first identified, ii) an estimation of the number of classes automatically at each level without any end user help, iii) a nonsystematic subdivision of all classes of a partition Pj to form a partition Pj+1, iv) a stable partitioning result of the same data set from one run of the method to another. The proposed approach was validated on synthetic and real hyperspectral images related to the identification of several marine algae species. In addition to highly accurate and consistent results (correct classification rate over 99%), this approach is completely unsupervised. It estimates at each level, the optimal number of classes and the final partition without any end user intervention.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE PAGES

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.; ...

2017-01-19

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Intersecting surface defects and instanton partition functions

DOE PAGES

Pan, Yiwen; Peelaers, Wolfger

2017-07-14

We analyze intersecting surface defects inserted in interacting four-dimensional N = 2 supersymmetric quantum field theories. We employ the realization of a class of such systems as the infrared xed points of renormalization group flows from larger theories, triggered by perturbed Seiberg-Witten monopole-like con gurations, to compute their partition functions. These results are cast into the form of a partition function of 4d/2d/0d coupled systems. In conclusion, our computations provide concrete expressions for the instanton partition function in the presence of intersecting defects and we study the corresponding ADHM model.

Intersecting surface defects and instanton partition functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pan, Yiwen; Peelaers, Wolfger

We analyze intersecting surface defects inserted in interacting four-dimensional N = 2 supersymmetric quantum field theories. We employ the realization of a class of such systems as the infrared xed points of renormalization group flows from larger theories, triggered by perturbed Seiberg-Witten monopole-like con gurations, to compute their partition functions. These results are cast into the form of a partition function of 4d/2d/0d coupled systems. In conclusion, our computations provide concrete expressions for the instanton partition function in the presence of intersecting defects and we study the corresponding ADHM model.

The partition function of the Bures ensemble as the τ-function of BKP and DKP hierarchies: continuous and discrete

NASA Astrophysics Data System (ADS)

Hu, Xing-Biao; Li, Shi-Hao

2017-07-01

The relationship between matrix integrals and integrable systems was revealed more than 20 years ago. As is known, matrix integrals over a Gaussian ensemble used in random matrix theory could act as the τ-function of several hierarchies of integrable systems. In this article, we will show that the time-dependent partition function of the Bures ensemble, whose measure has many interesting geometric properties, could act as the τ-function of BKP and DKP hierarchies. In addition, if discrete time variables are introduced, then this partition function could act as the τ-function of discrete BKP and DKP hierarchies. In particular, there are some links between the partition function of the Bures ensemble and Toda-type equations.

Sharply curved turn around duct flow predictions using spectral partitioning of the turbulent kinetic energy and a pressure modified wall law

NASA Technical Reports Server (NTRS)

Santi, L. Michael

1986-01-01

Computational predictions of turbulent flow in sharply curved 180 degree turn around ducts are presented. The CNS2D computer code is used to solve the equations of motion for two-dimensional incompressible flows transformed to a nonorthogonal body-fitted coordinate system. This procedure incorporates the pressure velocity correction algorithm SIMPLE-C to iteratively solve a discretized form of the transformed equations. A multiple scale turbulence model based on simplified spectral partitioning is employed to obtain closure. Flow field predictions utilizing the multiple scale model are compared to features predicted by the traditional single scale k-epsilon model. Tuning parameter sensitivities of the multiple scale model applied to turn around duct flows are also determined. In addition, a wall function approach based on a wall law suitable for incompressible turbulent boundary layers under strong adverse pressure gradients is tested. Turn around duct flow characteristics utilizing this modified wall law are presented and compared to results based on a standard wall treatment.

Black hole attractors and gauge theories

NASA Astrophysics Data System (ADS)

Huang, Lisa Li Fang

2007-12-01

This thesis is devoted to the study of supersymmetric black holes that arise from string compactifications. We begin by studying the R 2 corrections to the entropy of two solutions of five dimensional supergravity, the supersymmetric black ring and the spinning black hole. Using Wald's formula we compute the R2 corrections to the entropy of the black ring and BMPV black hole. We study N D4-branes wrapping a 4 cycle and M DO-branes on the quintic. For N D4-branes, we resolve the naive mismatch between the moduli space of the Higgs branch of the gauge theory and the moduli of a degree N hypersurface which the D4-brane wraps. The degree N surface must admit a holomorphic divisor and is a determinantal variety. Adding a single DO brane to probe the deformed geometry, we recover the determinant equation from F and D flatness condition which was previously discovered from a classical geometry approach. We next generalize the qunitic story for Calabi-Yau manifolds arising from complete intersections in toric varieties. We recover the moduli space of N D4-branes in terms of the moduli space of a U( N) x U(N) gauge theory with bi-fundamentals com ing from a D6 - D6 system. We also recast the tachyon condensation of the D6 - D6 system in the language of open string gauged linear sigma model. We obtain the determinant equation from F-term constraints arising from a boundary coupling. We set out to understand the Ooguri-Strominger-Vafa conjecture directly in the D4-DO black hole attractor geometry. We show that the lift to the euclidean IIA attractor geometry gives a complexified M-theory geometry whose asymptotic boundary is a torus. Employing AdS3/CFT 2 duality, we argue that the string partition function computes the elliptic genus of the Maldacena-Strominger-Witten conformal field theory. We evaluate the IIA partition function using the Green-Schwarz formalism and show that it gives ZtopZ top, coming from instantons and anti-instantons respectively. Finally, we determine the spectrum of free, large N, SU( N) Yang Mills theory on S3 by decomposing its thermal partition function into characters of the irreducible representations of the conformal group SO(4, 2).

Tunable diode-laser absorption measurements of methane at elevated temperatures

NASA Astrophysics Data System (ADS)

Nagali, V.; Chou, S. I.; Baer, D. S.; Hanson, R. K.; Segall, J.

1996-07-01

A diode-laser sensor system based on absorption spectroscopy techniques has been developed to monitor CH4 nonintrusively in high-temperature environments. Fundamental spectroscopic parameters, including the line strengths of the transitions in the R(6) manifold of the 2 nu 3 band near 1.646 mu m, have been determined from high-resolution absorption measurements in a heated static cell. In addition, a corrected expression for the CH 4 partition function has been validated experimentally over the temperature range from 400 to 915 K. Potential applications of the diode-laser sensor system include process control, combustion measurements, and atmospheric monitoring.

A parameter optimization approach to controller partitioning for integrated flight/propulsion control application

NASA Technical Reports Server (NTRS)

Schmidt, Phillip; Garg, Sanjay; Holowecky, Brian

1992-01-01

A parameter optimization framework is presented to solve the problem of partitioning a centralized controller into a decentralized hierarchical structure suitable for integrated flight/propulsion control implementation. The controller partitioning problem is briefly discussed and a cost function to be minimized is formulated, such that the resulting 'optimal' partitioned subsystem controllers will closely match the performance (including robustness) properties of the closed-loop system with the centralized controller while maintaining the desired controller partitioning structure. The cost function is written in terms of parameters in a state-space representation of the partitioned sub-controllers. Analytical expressions are obtained for the gradient of this cost function with respect to parameters, and an optimization algorithm is developed using modern computer-aided control design and analysis software. The capabilities of the algorithm are demonstrated by application to partitioned integrated flight/propulsion control design for a modern fighter aircraft in the short approach to landing task. The partitioning optimization is shown to lead to reduced-order subcontrollers that match the closed-loop command tracking and decoupling performance achieved by a high-order centralized controller.

A parameter optimization approach to controller partitioning for integrated flight/propulsion control application

NASA Technical Reports Server (NTRS)

Schmidt, Phillip H.; Garg, Sanjay; Holowecky, Brian R.

1993-01-01

A parameter optimization framework is presented to solve the problem of partitioning a centralized controller into a decentralized hierarchical structure suitable for integrated flight/propulsion control implementation. The controller partitioning problem is briefly discussed and a cost function to be minimized is formulated, such that the resulting 'optimal' partitioned subsystem controllers will closely match the performance (including robustness) properties of the closed-loop system with the centralized controller while maintaining the desired controller partitioning structure. The cost function is written in terms of parameters in a state-space representation of the partitioned sub-controllers. Analytical expressions are obtained for the gradient of this cost function with respect to parameters, and an optimization algorithm is developed using modern computer-aided control design and analysis software. The capabilities of the algorithm are demonstrated by application to partitioned integrated flight/propulsion control design for a modern fighter aircraft in the short approach to landing task. The partitioning optimization is shown to lead to reduced-order subcontrollers that match the closed-loop command tracking and decoupling performance achieved by a high-order centralized controller.

Use of JANAF Tables in Equilibrium Calculations and Partition Function Calculations for an Undergraduate Physical Chemistry Course

ERIC Educational Resources Information Center

Cleary, David A.

2014-01-01

The usefulness of the JANAF tables is demonstrated with specific equilibrium calculations. An emphasis is placed on the nature of standard chemical potential calculations. Also, the use of the JANAF tables for calculating partition functions is examined. In the partition function calculations, the importance of the zero of energy is highlighted.

Exact partition functions for gauge theories on Rλ3

NASA Astrophysics Data System (ADS)

Wallet, Jean-Christophe

2016-11-01

The noncommutative space Rλ3, a deformation of R3, supports a 3-parameter family of gauge theory models with gauge-invariant harmonic term, stable vacuum and which are perturbatively finite to all orders. Properties of this family are discussed. The partition function factorizes as an infinite product of reduced partition functions, each one corresponding to the reduced gauge theory on one of the fuzzy spheres entering the decomposition of Rλ3. For a particular sub-family of gauge theories, each reduced partition function is exactly expressible as a ratio of determinants. A relation with integrable 2-D Toda lattice hierarchy is indicated.

In vivo metabolism and partitioning of 6-[18F]fluoro-L-meta-tyrosine in whole blood: a unified compartment model

NASA Astrophysics Data System (ADS)

Asselin, Marie-Claude; Wahl, Lindi M.; Cunningham, Vincent J.; Amano, Shigeko; Nahmias, Claude

2002-06-01

Physiological quantification of dynamic PET data requires the determination of an input function, preferably from plasma. A compartmental model relating a parent radiotracer, its radiolabelled metabolites and their exchange between plasma and erythrocytes is presented. This model allows for the time course of radioactivity measured in whole blood to be transformed into the time course of the radiotracer in plasma. The utility of this approach is illustrated with blood data collected on 30 human subjects injected with 6-[18F]fluoro-L-meta-tyrosine (FmT), a pre-synaptic dopaminergic radiotracer. A three-compartment four-parameter model is shown to yield significantly better fits to the blood data than related lower and higher order models. This model is found to be robust to measurement noise, and yet sensitive to metabolic changes induced by pretreatment with carbidopa. For FmT, the between-subject variations are shown to be small enough to warrant the use of a population-based correction;; tissue time-activity curves were simulated to verify that this correction does not significantly affect the precision and accuracy of the derived rate constants. The unified blood model can be adapted for radiotracers other than FmT as long as the blood partition ratio of the parent radiotracer differs from that of its metabolites and/or the rate at which they equilibrate between plasma and erythrocytes is different.

A mechanism-mediated model for carcinogenicity: Model content and prediction of the outcome of rodent carcinogenicity bioassays currently being conducted on 25 organic chemicals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Purdy, R.

A hierarchical model consisting of quantitative structure-activity relationships based mainly on chemical reactivity was developed to predict the carcinogenicity of organic chemicals to rodents. The model is comprised of quantitative structure-activity relationships, QSARs based on hypothesized mechanisms of action, metabolism, and partitioning. Predictors included octanol/water partition coefficient, molecular size, atomic partial charge, bond angle strain, atomic acceptor delocalizibility, atomic radical superdelocalizibility, the lowest unoccupied molecular orbital (LUMO) energy of hypothesized intermediate nitrenium ion of primary aromatic amines, difference in charge of ionized and unionized carbon-chlorine bonds, substituent size and pattern on polynuclear aromatic hydrocarbons, the distance between lone electron pairsmore » over a rigid structure, and the presence of functionalities such as nitroso and hydrazine. The model correctly classified 96% of the carcinogens in the training set of 306 chemicals, and 90% of the carcinogens in the test set of 301 chemicals. The test set by chance contained 84% of the positive thiocontaining chemicals. A QSAR for these chemicals was developed. This posttest set modified model correctly predicted 94% of the carcinogens in the test set. This model was used to predict the carcinogenicity of the 25 organic chemicals the U.S. National Toxicology Program was testing at the writing of this article. 12 refs., 3 tabs.« less

Partitioning of Nb, Mo, Ba, Ce, Pb, Th and U between immiscible carbonate and silicate liquids: Evaluating the effects of P2O5,F, and carbonate composition

NASA Technical Reports Server (NTRS)

Jones, J. H.; Walker, D.

1993-01-01

Previously we have reported carbonate liq./silicate liq. partition coefficients (D) for a standard suite of trace elements (Nb, Mo, Ba, Ce, Pb, Th, and U) and Ra and Pa as well. In brief, we have found that immiscible liquid partitioning is a strong function of temperature. As the critical temperature of the carbonate-silicate solvus is approached, all partition coefficients approach unity. Additionally, for the overwhelming majority of the partitioning elements, InD is a linear function of 'ionic field strength,' z/r, where z is the charge of the partitioned cation and r is its ionic radius.

3d expansions of 5d instanton partition functions

NASA Astrophysics Data System (ADS)

Nieri, Fabrizio; Pan, Yiwen; Zabzine, Maxim

2018-04-01

We propose a set of novel expansions of Nekrasov's instanton partition functions. Focusing on 5d supersymmetric pure Yang-Mills theory with unitary gauge group on C_{q,{t}^{-1}}^2× S^1 , we show that the instanton partition function admits expansions in terms of partition functions of unitary gauge theories living on the 3d subspaces C_q× S^1 , C_{t^{-1}}× S^1 and their intersection along S^1 . These new expansions are natural from the BPS/CFT viewpoint, as they can be matched with W q,t correlators involving an arbitrary number of screening charges of two kinds. Our constructions generalize and interpolate existing results in the literature.

Equivalence of several descriptions for 6d SCFT

NASA Astrophysics Data System (ADS)

Hayashi, Hirotaka; Kim, Sung-Soo; Lee, Kimyeong; Yagi, Futoshi

2017-01-01

We show that the three different looking BPS partition functions, namely the elliptic genus of the 6d N=(1, 0) Sp(1) gauge theory with 10 flavors and a tensor multiplet, the Nekrasov partition function of the 5d N=1 Sp(2) gauge theory with 10 flavors, and the Nekrasov partition function of the 5d N=1 SU(3) gauge theory with 10 flavors, are all equal to each other under specific maps among gauge theory parameters. This result strongly suggests that the three gauge theories have an identical UV fixed point. Type IIB 5-brane web diagrams play an essential role to compute the SU(3) Nekrasov partition function as well as establishing the maps.

On N = 1 partition functions without R-symmetry

DOE PAGES

Knodel, Gino; Liu, James T.; Zayas, Leopoldo A. Pando

2015-03-25

Here, we examine the dependence of four-dimensional Euclidean N = 1 partition functions on coupling constants. In particular, we focus on backgrounds without R-symmetry, which arise in the rigid limit of old minimal supergravity. Backgrounds preserving a single supercharge may be classified as having either trivial or SU(2) structure, with the former including S 4. We show that, in the absence of additional symmetries, the partition function depends non-trivially on all couplings in the trivial structure case, and (anti)-holomorphically on couplings in the SU(2) structure case. In both cases, this allows for ambiguities in the form of finite counterterms, whichmore » in principle render the partition function unphysical. However, we argue that on dimensional grounds, ambiguities are restricted to finite powers in relevant couplings, and can therefore be kept under control. On the other hand, for backgrounds preserving supercharges of opposite chiralities, the partition function is completely independent of all couplings. In this case, the background admits an R-symmetry, and the partition function is physical, in agreement with the results obtained in the rigid limit of new minimal supergravity. Based on a systematic analysis of supersymmetric invariants, we also demonstrate that N = 1 localization is not possible for backgrounds without R-symmetry.« less

Solubility and diffusion of oxygen in phospholipid membranes.

PubMed

Möller, Matías N; Li, Qian; Chinnaraj, Mathivanan; Cheung, Herbert C; Lancaster, Jack R; Denicola, Ana

2016-11-01

The transport of oxygen and other nonelectrolytes across lipid membranes is known to depend on both diffusion and solubility in the bilayer, and to be affected by changes in the physical state and by the lipid composition, especially the content of cholesterol and unsaturated fatty acids. However, it is not known how these factors affect diffusion and solubility separately. Herein we measured the partition coefficient of oxygen in liposome membranes of dilauroyl-, dimiristoyl- and dipalmitoylphosphatidylcholine in buffer at different temperatures using the equilibrium-shift method with electrochemical detection. The apparent diffusion coefficient was measured following the fluorescence quenching of 1-pyrenedodecanoate inserted in the liposome bilayers under the same conditions. The partition coefficient varied with the temperature and the physical state of the membrane, from below 1 in the gel state to above 2.8 in the liquid-crystalline state in DMPC and DPPC membranes. The partition coefficient was directly proportional to the partial molar volume and was then associated to the increase in free-volume in the membrane as a function of temperature. The apparent diffusion coefficients were corrected by the partition coefficients and found to be nearly the same, with a null dependence on viscosity and physical state of the membrane, probably because the pyrene is disturbing the surrounding lipids and thus becoming insensitive to changes in membrane viscosity. Combining our results with those of others, it is apparent that both solubility and diffusion increase when increasing the temperature or when comparing a membrane in the gel to one in the fluid state. Copyright © 2016 Elsevier B.V. All rights reserved.

A CONCISE PANEL OF BIOMARKERS IDENTIFIES NEUROCOGNITIVE FUNCTIONING CHANGES IN HIV-INFECTED INDIVIDUALS

PubMed Central

Marcotte, Thomas D.; Deutsch, Reena; Michael, Benedict Daniel; Franklin, Donald; Cookson, Debra Rosario; Bharti, Ajay R.; Grant, Igor; Letendre, Scott L.

2013-01-01

Background Neurocognitive (NC) impairment (NCI) occurs commonly in people living with HIV. Despite substantial effort, no biomarkers have been sufficiently validated for diagnosis and prognosis of NCI in the clinic. The goal of this project was to identify diagnostic or prognostic biomarkers for NCI in a comprehensively characterized HIV cohort. Methods Multidisciplinary case review selected 98 HIV-infected individuals and categorized them into four NC groups using normative data: stably normal (SN), stably impaired (SI), worsening (Wo), or improving (Im). All subjects underwent comprehensive NC testing, phlebotomy, and lumbar puncture at two timepoints separated by a median of 6.2 months. Eight biomarkers were measured in CSF and blood by immunoassay. Results were analyzed using mixed model linear regression and staged recursive partitioning. Results At the first visit, subjects were mostly middle-aged (median 45) white (58%) men (84%) who had AIDS (70%). Of the 73% who took antiretroviral therapy (ART), 54% had HIV RNA levels below 50 c/mL in plasma. Mixed model linear regression identified that only MCP-1 in CSF was associated with neurocognitive change group. Recursive partitioning models aimed at diagnosis (i.e., correctly classifying neurocognitive status at the first visit) were complex and required most biomarkers to achieve misclassification limits. In contrast, prognostic models were more efficient. A combination of three biomarkers (sCD14, MCP-1, SDF-1α) correctly classified 82% of Wo and SN subjects, including 88% of SN subjects. A combination of two biomarkers (MCP-1, TNF-α) correctly classified 81% of Im and SI subjects, including 100% of SI subjects. Conclusions This analysis of well-characterized individuals identified concise panels of biomarkers associated with NC change. Across all analyses, the two most frequently identified biomarkers were sCD14 and MCP-1, indicators of monocyte/macrophage activation. While the panels differed depending on the outcome and on the degree of misclassification, nearly all stable patients were correctly classified. PMID:24101401

Boundary perimeter Bethe ansatz

NASA Astrophysics Data System (ADS)

Frassek, Rouven

2017-06-01

We study the partition function of the six-vertex model in the rational limit on arbitrary Baxter lattices with reflecting boundary. Every such lattice is interpreted as an invariant of the twisted Yangian. This identification allows us to relate the partition function of the vertex model to the Bethe wave function of an open spin chain. We obtain the partition function in terms of creation operators on a reference state from the algebraic Bethe ansatz and as a sum of permutations and reflections from the coordinate Bethe ansatz.

Entanglement entropy of ABJM theory and entropy of topological black hole

NASA Astrophysics Data System (ADS)

Nian, Jun; Zhang, Xinyu

2017-07-01

In this paper we discuss the supersymmetric localization of the 4D N = 2 offshell gauged supergravity on the background of the AdS4 neutral topological black hole, which is the gravity dual of the ABJM theory defined on the boundary {S}^1× H^2 . We compute the large- N expansion of the supergravity partition function. The result gives the black hole entropy with the logarithmic correction, which matches the previous result of the entanglement entropy of the ABJM theory up to some stringy effects. Our result is consistent with the previous on-shell one-loop computation of the logarithmic correction to black hole entropy. It provides an explicit example of the identification of the entanglement entropy of the boundary conformal field theory with the bulk black hole entropy beyond the leading order given by the classical Bekenstein-Hawking formula, which consequently tests the AdS/CFT correspondence at the subleading order.

Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method

NASA Astrophysics Data System (ADS)

Krishtal, A.; Van Alsenoy, C.; Geerlings, P.

2014-05-01

We present the finalized Buckingham-Hirshfeld method (BHD-DFT) for the evaluation of interaction energies of non-bonded dimers with Density Functional Theory (DFT). In the method, dispersion energies are evaluated from static multipole polarizabilities, obtained on-the-fly from Coupled Perturbed Kohn-Sham calculations and partitioned into diatomic contributions using the iterative Hirshfeld partitioning method. The dispersion energy expression is distributed over four atoms and has therefore a higher delocalized character compared to the standard pairwise expressions. Additionally, full multipolar polarizability tensors are used as opposed to effective polarizabilities, allowing to retain the anisotropic character at no additional computational cost. A density dependent damping function for the BLYP, PBE, BP86, B3LYP, and PBE0 functionals has been implemented, containing two global parameters which were fitted to interaction energies and geometries of a selected number of dimers using a bi-variate RMS fit. The method is benchmarked against the S22 and S66 data sets for equilibrium geometries and the S22x5 and S66x8 data sets for interaction energies around the equilibrium geometry. Best results are achieved using the B3LYP functional with mean average deviation values of 0.30 and 0.24 kcal/mol for the S22 and S66 data sets, respectively. This situates the BHD-DFT method among the best performing dispersion inclusive DFT methods. Effect of counterpoise correction on DFT energies is discussed.

Elliptic supersymmetric integrable model and multivariable elliptic functions

NASA Astrophysics Data System (ADS)

Motegi, Kohei

2017-12-01

We investigate the elliptic integrable model introduced by Deguchi and Martin [Int. J. Mod. Phys. A 7, Suppl. 1A, 165 (1992)], which is an elliptic extension of the Perk-Schultz model. We introduce and study a class of partition functions of the elliptic model by using the Izergin-Korepin analysis. We show that the partition functions are expressed as a product of elliptic factors and elliptic Schur-type symmetric functions. This result resembles recent work by number theorists in which the correspondence between the partition functions of trigonometric models and the product of the deformed Vandermonde determinant and Schur functions were established.

Graviton 1-loop partition function for 3-dimensional massive gravity

NASA Astrophysics Data System (ADS)

Gaberdiel, Matthias R.; Grumiller, Daniel; Vassilevich, Dmitri

2010-11-01

Thegraviton1-loop partition function in Euclidean topologically massivegravity (TMG) is calculated using heat kernel techniques. The partition function does not factorize holomorphically, and at the chiral point it has the structure expected from a logarithmic conformal field theory. This gives strong evidence for the proposal that the dual conformal field theory to TMG at the chiral point is indeed logarithmic. We also generalize our results to new massive gravity.

Recurrence relations in one-dimensional Ising models.

PubMed

da Conceição, C M Silva; Maia, R N P

2017-09-01

The exact finite-size partition function for the nonhomogeneous one-dimensional (1D) Ising model is found through an approach using algebra operators. Specifically, in this paper we show that the partition function can be computed through a trace from a linear second-order recurrence relation with nonconstant coefficients in matrix form. A relation between the finite-size partition function and the generalized Lucas polynomials is found for the simple homogeneous model, thus establishing a recursive formula for the partition function. This is an important property and it might indicate the possible existence of recurrence relations in higher-dimensional Ising models. Moreover, assuming quenched disorder for the interactions within the model, the quenched averaged magnetic susceptibility displays a nontrivial behavior due to changes in the ferromagnetic concentration probability.

Compressible fluids with Maxwell-type equations, the minimal coupling with electromagnetic field and the Stefan–Boltzmann law

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mendes, Albert C.R., E-mail: albert@fisica.ufjf.br; Takakura, Flavio I., E-mail: takakura@fisica.ufjf.br; Abreu, Everton M.C., E-mail: evertonabreu@ufrrj.br

In this work we have obtained a higher-derivative Lagrangian for a charged fluid coupled with the electromagnetic fluid and the Dirac’s constraints analysis was discussed. A set of first-class constraints fixed by noncovariant gauge condition were obtained. The path integral formalism was used to obtain the partition function for the corresponding higher-derivative Hamiltonian and the Faddeev–Popov ansatz was used to construct an effective Lagrangian. Through the partition function, a Stefan–Boltzmann type law was obtained. - Highlights: • Higher-derivative Lagrangian for a charged fluid. • Electromagnetic coupling and Dirac’s constraint analysis. • Partition function through path integral formalism. • Stefan–Boltzmann-kind lawmore » through the partition function.« less

Accurate potentiometric determination of lipid membrane-water partition coefficients and apparent dissociation constants of ionizable drugs: electrostatic corrections.

PubMed

Elsayed, Mustafa M A; Vierl, Ulrich; Cevc, Gregor

2009-06-01

Potentiometric lipid membrane-water partition coefficient studies neglect electrostatic interactions to date; this leads to incorrect results. We herein show how to account properly for such interactions in potentiometric data analysis. We conducted potentiometric titration experiments to determine lipid membrane-water partition coefficients of four illustrative drugs, bupivacaine, diclofenac, ketoprofen and terbinafine. We then analyzed the results conventionally and with an improved analytical approach that considers Coulombic electrostatic interactions. The new analytical approach delivers robust partition coefficient values. In contrast, the conventional data analysis yields apparent partition coefficients of the ionized drug forms that depend on experimental conditions (mainly the lipid-drug ratio and the bulk ionic strength). This is due to changing electrostatic effects originating either from bound drug and/or lipid charges. A membrane comprising 10 mol-% mono-charged molecules in a 150 mM (monovalent) electrolyte solution yields results that differ by a factor of 4 from uncharged membranes results. Allowance for the Coulombic electrostatic interactions is a prerequisite for accurate and reliable determination of lipid membrane-water partition coefficients of ionizable drugs from potentiometric titration data. The same conclusion applies to all analytical methods involving drug binding to a surface.

Multilevel Green's function interpolation method for scattering from composite metallic and dielectric objects.

PubMed

Shi, Yan; Wang, Hao Gang; Li, Long; Chan, Chi Hou

2008-10-01

A multilevel Green's function interpolation method based on two kinds of multilevel partitioning schemes--the quasi-2D and the hybrid partitioning scheme--is proposed for analyzing electromagnetic scattering from objects comprising both conducting and dielectric parts. The problem is formulated using the surface integral equation for homogeneous dielectric and conducting bodies. A quasi-2D multilevel partitioning scheme is devised to improve the efficiency of the Green's function interpolation. In contrast to previous multilevel partitioning schemes, noncubic groups are introduced to discretize the whole EM structure in this quasi-2D multilevel partitioning scheme. Based on the detailed analysis of the dimension of the group in this partitioning scheme, a hybrid quasi-2D/3D multilevel partitioning scheme is proposed to effectively handle objects with fine local structures. Selection criteria for some key parameters relating to the interpolation technique are given. The proposed algorithm is ideal for the solution of problems involving objects such as missiles, microstrip antenna arrays, photonic bandgap structures, etc. Numerical examples are presented to show that CPU time is between O(N) and O(N log N) while the computer memory requirement is O(N).

A limit for large R-charge correlators in N = 2 theories

NASA Astrophysics Data System (ADS)

Bourget, Antoine; Rodriguez-Gomez, Diego; Russo, Jorge G.

2018-05-01

Using supersymmetric localization, we study the sector of chiral primary operators (Tr ϕ 2) n with large R-charge 4 n in N = 2 four-dimensional superconformal theories in the weak coupling regime g → 0, where λ ≡ g 2 n is kept fixed as n → ∞, g representing the gauge theory coupling(s). In this limit, correlation functions G 2 n of these operators behave in a simple way, with an asymptotic behavior of the form {G}_{2n}≈ {F}_{∞}(λ){(λ/2π e)}^{2n} n α , modulo O(1 /n) corrections, with α =1/2 \\dim (g) for a gauge algebra g and a universal function F ∞(λ). As a by-product we find several new formulas both for the partition function as well as for perturbative correlators in N=2 su(N) gauge theory with 2 N fundamental hypermultiplets.

Spin and valence dependence of iron partitioning in Earth’s deep mantle

PubMed Central

Piet, Hélène; Badro, James; Nabiei, Farhang; Dennenwaldt, Teresa; Shim, Sang-Heon; Cantoni, Marco; Hébert, Cécile; Gillet, Philippe

2016-01-01

We performed laser-heated diamond anvil cell experiments combined with state-of-the-art electron microanalysis (focused ion beam and aberration-corrected transmission electron microscopy) to study the distribution and valence of iron in Earth’s lower mantle as a function of depth and composition. Our data reconcile the apparently discrepant existing dataset, by clarifying the effects of spin (high/low) and valence (ferrous/ferric) states on iron partitioning in the deep mantle. In aluminum-bearing compositions relevant to Earth’s mantle, iron concentration in silicates drops above 70 GPa before increasing up to 110 GPa with a minimum at 85 GPa; it then dramatically drops in the postperovskite stability field above 116 GPa. This compositional variation should strengthen the lowermost mantle between 1,800 km depth and 2,000 km depth, and weaken it between 2,000 km depth and the D” layer. The succession of layers could dynamically decouple the mantle above 2,000 km from the lowermost mantle, and provide a rheological basis for the stabilization and nonentrainment of large low-shear-velocity provinces below that depth. PMID:27647917

Atmospheric concentrations and gas/particle partitioning of neutral poly- and perfluoroalkyl substances in northern German coast

NASA Astrophysics Data System (ADS)

Wang, Zhen; Xie, Zhiyong; Möller, Axel; Mi, Wenying; Wolschke, Hendrik; Ebinghaus, Ralf

2014-10-01

Total 58 high volume air samples were collected in Büsum, Germany, from August 2011 to October 2012 to investigate air concentrations of 12 per- and polyfluoroalkyl substances (PFASs) and their gas/particle partitioning. The total concentration (vapor plus particle phases) of the 12 PFASs (ΣPFASs) ranged from 8.6 to 155 pg/m3 (mean: 41 pg/m3) while fluorotelomer alcohols 8:2 (8:2 FTOH) dominated all samples accounting for 61.9% of ΣPFASs and the next most species were 10:2 FTOH (12.7%). Air mass back trajectory analysis showed that atmospheric PFASs in most samples were from long range atmospheric transport processes and had higher ratios of 8:2 to 6:2 FTOH compared to the data obtained from urban/industrial sources. Small portion of particle PFASs in the atmosphere was observed and the average percent to ΣPFASs was 2.0%. The particle-associated fractions of different PFASs decreased from perfluorooctane sulfonamidoethanols (FOSEs) (15.5%) to fluorotelomer acrylates (FTAs) (7.6%) to perfluorooctane sulfonamides (FOSAs) (3.1%) and FTOHs (1.8%), indicating the functional group obviously influenced their gas/particle partitioning. For neutral compounds with acid dissociation constant (pKa) > 7.0 (i.e., FTOHs, FOSEs and FOSAs), a significant log-linear relationship was observed between their gas/particle partition coefficients (KSP) and vapor pressures (pºL), suggesting the gas/particle partitioning of neutral PFASs agreed with the classical logKSP-logpºL relation. Due to the pKa values of 6:2 and 8:2 FTA below the typical environmental pH conditions, they mainly exist as ionic form in aerosols, and the corrected logKSP (neutral form) were considerably lower than those of FTOHs, FOSEs and FOSAs with similar vapor pressures. Considering the strong partitioning potential to aqueous phases for ionic PFASs at higher pH values, a need exists to develop a model taking account of the ad/absorption mechanism to the condensed phase of aerosols for ionizable PFASs (e.g., FTAs).

Uncertain Henry's law constants compromise equilibrium partitioning calculations of atmospheric oxidation products

NASA Astrophysics Data System (ADS)

Wang, Chen; Yuan, Tiange; Wood, Stephen A.; Goss, Kai-Uwe; Li, Jingyi; Ying, Qi; Wania, Frank

2017-06-01

Gas-particle partitioning governs the distribution, removal, and transport of organic compounds in the atmosphere and the formation of secondary organic aerosol (SOA). The large variety of atmospheric species and their wide range of properties make predicting this partitioning equilibrium challenging. Here we expand on earlier work and predict gas-organic and gas-aqueous phase partitioning coefficients for 3414 atmospherically relevant molecules using COSMOtherm, SPARC Performs Automated Reasoning in Chemistry (SPARC), and poly-parameter linear free-energy relationships. The Master Chemical Mechanism generated the structures by oxidizing primary emitted volatile organic compounds. Predictions for gas-organic phase partitioning coefficients (KWIOM/G) by different methods are on average within 1 order of magnitude of each other, irrespective of the numbers of functional groups, except for predictions by COSMOtherm and SPARC for compounds with more than three functional groups, which have a slightly higher discrepancy. Discrepancies between predictions of gas-aqueous partitioning (KW/G) are much larger and increase with the number of functional groups in the molecule. In particular, COSMOtherm often predicts much lower KW/G for highly functionalized compounds than the other methods. While the quantum-chemistry-based COSMOtherm accounts for the influence of intra-molecular interactions on conformation, highly functionalized molecules likely fall outside of the applicability domain of the other techniques, which at least in part rely on empirical data for calibration. Further analysis suggests that atmospheric phase distribution calculations are sensitive to the partitioning coefficient estimation method, in particular to the estimated value of KW/G. The large uncertainty in KW/G predictions for highly functionalized organic compounds needs to be resolved to improve the quantitative treatment of SOA formation.

Thermodynamics and statistical mechanics. [thermodynamic properties of gases

NASA Technical Reports Server (NTRS)

1976-01-01

The basic thermodynamic properties of gases are reviewed and the relations between them are derived from the first and second laws. The elements of statistical mechanics are then formulated and the partition function is derived. The classical form of the partition function is used to obtain the Maxwell-Boltzmann distribution of kinetic energies in the gas phase and the equipartition of energy theorem is given in its most general form. The thermodynamic properties are all derived as functions of the partition function. Quantum statistics are reviewed briefly and the differences between the Boltzmann distribution function for classical particles and the Fermi-Dirac and Bose-Einstein distributions for quantum particles are discussed.

Random Partition Distribution Indexed by Pairwise Information

PubMed Central

Dahl, David B.; Day, Ryan; Tsai, Jerry W.

2017-01-01

We propose a random partition distribution indexed by pairwise similarity information such that partitions compatible with the similarities are given more probability. The use of pairwise similarities, in the form of distances, is common in some clustering algorithms (e.g., hierarchical clustering), but we show how to use this type of information to define a prior partition distribution for flexible Bayesian modeling. A defining feature of the distribution is that it allocates probability among partitions within a given number of subsets, but it does not shift probability among sets of partitions with different numbers of subsets. Our distribution places more probability on partitions that group similar items yet keeps the total probability of partitions with a given number of subsets constant. The distribution of the number of subsets (and its moments) is available in closed-form and is not a function of the similarities. Our formulation has an explicit probability mass function (with a tractable normalizing constant) so the full suite of MCMC methods may be used for posterior inference. We compare our distribution with several existing partition distributions, showing that our formulation has attractive properties. We provide three demonstrations to highlight the features and relative performance of our distribution. PMID:29276318

Measurement of gas-liquid partition coefficient and headspace concentration profiles of perfume materials by solid-phase microextraction and capillary gas chromatography-mass spectrometry

PubMed

Liu; Wene

2000-09-01

An empirical model describing the relationship between the partition coefficients (K) of perfume materials in the solid-phase microextraction (SPME) fiber stationary phase and the Linearly Temperature Programmed Retention Index (LTPRI) is obtained. This is established using a mixture of eleven selected fragrance materials spiked in mineral oil at different concentration levels to simulate liquid laundry detergent matrices. Headspace concentrations of the materials are measured using both static headspace and SPME-gas chromatography analysis. The empirical model is tested by measuring the K values for fourteen perfume materials experimentally. Three of the calculated K values are within 2-19% of the measured K value, and the other eleven calculated K values are within 22-59%. This range of deviation is understandable because a diverse mixture was used to cover most chemical functionalities in order to make the model generally applicable. Better prediction accuracy is expected when a model is established using a specific category of compounds, such as hydrocarbons or aromatics. The use of this method to estimate distribution constants of fragrance materials in liquid matrices is demonstrated. The headspace SPME using the established relationship between the gas-liquid partition coefficient and the LTPRI is applied to measure the headspace concentration of fragrances. It is demonstrated that this approach can be used to monitor the headspace perfume profiles over consumer laundry and cleaning products. This method can provide high sample throughput, reproducibility, simplicity, and accuracy for many applications for screening major fragrance materials over consumer products. The approach demonstrated here can be used to translate headspace SPME results into true static headspace concentration profiles. This translation is critical for obtaining the gas-phase composition by correcting for the inherent differential partitioning of analytes into the fiber stationary phase.

Experimental aspects of buoyancy correction in measuring reliable high-pressure excess adsorption isotherms using the gravimetric method

NASA Astrophysics Data System (ADS)

Nguyen, Huong Giang T.; Horn, Jarod C.; Thommes, Matthias; van Zee, Roger D.; Espinal, Laura

2017-12-01

Addressing reproducibility issues in adsorption measurements is critical to accelerating the path to discovery of new industrial adsorbents and to understanding adsorption processes. A National Institute of Standards and Technology Reference Material, RM 8852 (ammonium ZSM-5 zeolite), and two gravimetric instruments with asymmetric two-beam balances were used to measure high-pressure adsorption isotherms. This work demonstrates how common approaches to buoyancy correction, a key factor in obtaining the mass change due to surface excess gas uptake from the apparent mass change, can impact the adsorption isotherm data. Three different approaches to buoyancy correction were investigated and applied to the subcritical CO2 and supercritical N2 adsorption isotherms at 293 K. It was observed that measuring a collective volume for all balance components for the buoyancy correction (helium method) introduces an inherent bias in temperature partition when there is a temperature gradient (i.e. analysis temperature is not equal to instrument air bath temperature). We demonstrate that a blank subtraction is effective in mitigating the biases associated with temperature partitioning, instrument calibration, and the determined volumes of the balance components. In general, the manual and subtraction methods allow for better treatment of the temperature gradient during buoyancy correction. From the study, best practices specific to asymmetric two-beam balances and more general recommendations for measuring isotherms far from critical temperatures using gravimetric instruments are offered.

Experimental aspects of buoyancy correction in measuring reliable highpressure excess adsorption isotherms using the gravimetric method.

PubMed

Nguyen, Huong Giang T; Horn, Jarod C; Thommes, Matthias; van Zee, Roger D; Espinal, Laura

2017-12-01

Addressing reproducibility issues in adsorption measurements is critical to accelerating the path to discovery of new industrial adsorbents and to understanding adsorption processes. A National Institute of Standards and Technology Reference Material, RM 8852 (ammonium ZSM-5 zeolite), and two gravimetric instruments with asymmetric two-beam balances were used to measure high-pressure adsorption isotherms. This work demonstrates how common approaches to buoyancy correction, a key factor in obtaining the mass change due to surface excess gas uptake from the apparent mass change, can impact the adsorption isotherm data. Three different approaches to buoyancy correction were investigated and applied to the subcritical CO 2 and supercritical N 2 adsorption isotherms at 293 K. It was observed that measuring a collective volume for all balance components for the buoyancy correction (helium method) introduces an inherent bias in temperature partition when there is a temperature gradient (i.e. analysis temperature is not equal to instrument air bath temperature). We demonstrate that a blank subtraction is effective in mitigating the biases associated with temperature partitioning, instrument calibration, and the determined volumes of the balance components. In general, the manual and subtraction methods allow for better treatment of the temperature gradient during buoyancy correction. From the study, best practices specific to asymmetric two-beam balances and more general recommendations for measuring isotherms far from critical temperatures using gravimetric instruments are offered.

Marginal Consistency: Upper-Bounding Partition Functions over Commutative Semirings.

PubMed

Werner, Tomás

2015-07-01

Many inference tasks in pattern recognition and artificial intelligence lead to partition functions in which addition and multiplication are abstract binary operations forming a commutative semiring. By generalizing max-sum diffusion (one of convergent message passing algorithms for approximate MAP inference in graphical models), we propose an iterative algorithm to upper bound such partition functions over commutative semirings. The iteration of the algorithm is remarkably simple: change any two factors of the partition function such that their product remains the same and their overlapping marginals become equal. In many commutative semirings, repeating this iteration for different pairs of factors converges to a fixed point when the overlapping marginals of every pair of factors coincide. We call this state marginal consistency. During that, an upper bound on the partition function monotonically decreases. This abstract algorithm unifies several existing algorithms, including max-sum diffusion and basic constraint propagation (or local consistency) algorithms in constraint programming. We further construct a hierarchy of marginal consistencies of increasingly higher levels and show than any such level can be enforced by adding identity factors of higher arity (order). Finally, we discuss instances of the framework for several semirings, including the distributive lattice and the max-sum and sum-product semirings.

Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krishtal, A.; Van Alsenoy, C.; Geerlings, P.

2014-05-14

We present the finalized Buckingham-Hirshfeld method (BHD-DFT) for the evaluation of interaction energies of non-bonded dimers with Density Functional Theory (DFT). In the method, dispersion energies are evaluated from static multipole polarizabilities, obtained on-the-fly from Coupled Perturbed Kohn-Sham calculations and partitioned into diatomic contributions using the iterative Hirshfeld partitioning method. The dispersion energy expression is distributed over four atoms and has therefore a higher delocalized character compared to the standard pairwise expressions. Additionally, full multipolar polarizability tensors are used as opposed to effective polarizabilities, allowing to retain the anisotropic character at no additional computational cost. A density dependent damping functionmore » for the BLYP, PBE, BP86, B3LYP, and PBE0 functionals has been implemented, containing two global parameters which were fitted to interaction energies and geometries of a selected number of dimers using a bi-variate RMS fit. The method is benchmarked against the S22 and S66 data sets for equilibrium geometries and the S22x5 and S66x8 data sets for interaction energies around the equilibrium geometry. Best results are achieved using the B3LYP functional with mean average deviation values of 0.30 and 0.24 kcal/mol for the S22 and S66 data sets, respectively. This situates the BHD-DFT method among the best performing dispersion inclusive DFT methods. Effect of counterpoise correction on DFT energies is discussed.« less

A dynamic re-partitioning strategy based on the distribution of key in Spark

NASA Astrophysics Data System (ADS)

Zhang, Tianyu; Lian, Xin

2018-05-01

Spark is a memory-based distributed data processing framework, has the ability of processing massive data and becomes a focus in Big Data. But the performance of Spark Shuffle depends on the distribution of data. The naive Hash partition function of Spark can not guarantee load balancing when data is skewed. The time of job is affected by the node which has more data to process. In order to handle this problem, dynamic sampling is used. In the process of task execution, histogram is used to count the key frequency distribution of each node, and then generate the global key frequency distribution. After analyzing the distribution of key, load balance of data partition is achieved. Results show that the Dynamic Re-Partitioning function is better than the default Hash partition, Fine Partition and the Balanced-Schedule strategy, it can reduce the execution time of the task and improve the efficiency of the whole cluster.

Refined counting of necklaces in one-loop N=4 SYM

NASA Astrophysics Data System (ADS)

Suzuki, Ryo

2017-06-01

We compute the grand partition function of N=4 SYM at one-loop in the SU(2) sector with general chemical potentials, extending the results of Pólya's theorem. We make use of finite group theory, applicable to all orders of perturbative 1 /N c expansion. We show that only the planar terms contribute to the grand partition function, which is therefore equal to the grand partition function of an ensemble of {XXX}_{1/2} spin chains. We discuss how Hagedorn temperature changes on the complex plane of chemical potentials.

Partition functions for heterotic WZW conformal field theories

NASA Astrophysics Data System (ADS)

Gannon, Terry

1993-08-01

Thus far in the search for, and classification of, "physical" modular invariant partition functions ΣN LRχ Lχ R∗ the attention has been focused on the symmetric case where the holomorphic and anti-holomorphic sectors, and hence the characters χLand χR, are associated with the same Kac-Moody algebras ĝL = ĝR and levels κ L = κ R. In this paper we consider the more general possibility where ( ĝL, κ L) may not equal ( ĝR, κ R). We discuss which choices of algebras and levels may correspond to well-defined conformal field theories, we find the "smallest" such heterotic (i.e. asymmetric) partition functions, and we give a method, generalizing the Roberts-Terao-Warner lattice method, for explicitly constructing many other modular invariants. We conclude the paper by proving that this new lattice method will succeed in generating all the heterotic partition functions, for all choices of algebras and levels.

ABJ theory in the higher spin limit

NASA Astrophysics Data System (ADS)

Hirano, Shinji; Honda, Masazumi; Okuyama, Kazumi; Shigemori, Masaki

2016-08-01

We study the conjecture made by Chang, Minwalla, Sharma, and Yin on the duality between the {N}=6 Vasiliev higher spin theory on AdS4 and the {N}=6 Chern-Simons-matter theory, so-called ABJ theory, with gauge group U( N) × U( N + M). Building on our earlier results on the ABJ partition function, we develop the systematic 1 /M expansion, corresponding to the weak coupling expansion in the higher spin theory, and compare the leading 1 /M correction, with our proposed prescription, to the one-loop free energy of the {N}=6 Vasiliev theory. We find an agreement between the two sides up to an ambiguity that appears in the bulk one-loop calculation.

Beta-diversity of ectoparasites at two spatial scales: nested hierarchy, geography and habitat type.

PubMed

Warburton, Elizabeth M; van der Mescht, Luther; Stanko, Michal; Vinarski, Maxim V; Korallo-Vinarskaya, Natalia P; Khokhlova, Irina S; Krasnov, Boris R

2017-06-01

Beta-diversity of biological communities can be decomposed into (a) dissimilarity of communities among units of finer scale within units of broader scale and (b) dissimilarity of communities among units of broader scale. We investigated compositional, phylogenetic/taxonomic and functional beta-diversity of compound communities of fleas and gamasid mites parasitic on small Palearctic mammals in a nested hierarchy at two spatial scales: (a) continental scale (across the Palearctic) and (b) regional scale (across sites within Slovakia). At each scale, we analyzed beta-diversity among smaller units within larger units and among larger units with partitioning based on either geography or ecology. We asked (a) whether compositional, phylogenetic/taxonomic and functional dissimilarities of flea and mite assemblages are scale dependent; (b) how geographical (partitioning of sites according to geographic position) or ecological (partitioning of sites according to habitat type) characteristics affect phylogenetic/taxonomic and functional components of dissimilarity of ectoparasite assemblages and (c) whether assemblages of fleas and gamasid mites differ in their degree of dissimilarity, all else being equal. We found that compositional, phylogenetic/taxonomic, or functional beta-diversity was greater on a continental rather than a regional scale. Compositional and phylogenetic/taxonomic components of beta-diversity were greater among larger units than among smaller units within larger units, whereas functional beta-diversity did not exhibit any consistent trend regarding site partitioning. Geographic partitioning resulted in higher values of beta-diversity of ectoparasites than ecological partitioning. Compositional and phylogenetic components of beta-diversity were higher in fleas than mites but the opposite was true for functional beta-diversity in some, but not all, traits.

A New Spinel-Olivine Oxybarometer: Near-Liquidus Partitioning of V between Olivine-Melt, Spinel-Melt, and Spinel-Olivine in Martian Basalt Composition Y980459 as a Function of Oxygen Fugacity

NASA Technical Reports Server (NTRS)

Papike, J. J.; Le, L.; Burger, P. V.; Shearer, C. K.; Bell, A. S.; Jones, J.

2013-01-01

Our research on valence state partitioning began in 2005 with a review of Cr, Fe, Ti, and V partitioning among crystallographic sites in olivine, pyroxene, and spinel [1]. That paper was followed by several on QUE94201 melt composition and specifically on Cr, V, and Eu partitioning between pyroxene and melt [2-5]. This paper represents the continuation of our examination of the partitioning of multivalent V between olivine, spinel, and melt in martian olivine-phyric basalts of Y980459 composition [6, 7]. Here we introduce a new, potentially powerful oxybarometer, V partitioning between spinel and olivine, which can be used when no melt is preserved in the meteorite. The bulk composition of QUE94201 was ideal for our study of martian pyroxene-phyric basalts and specifically the partitioning between pyroxene-melt for Cr, V, and Eu. Likewise, bulk composition Y980459 is ideal for the study of martian olivine-phyric basalts and specifically for olivine-melt, spinel-melt, and spinel-olivine partitioning of V as a function of oxygen fugacity.

A Recursive Method for Calculating Certain Partition Functions.

ERIC Educational Resources Information Center

Woodrum, Luther; And Others

1978-01-01

Describes a simple recursive method for calculating the partition function and average energy of a system consisting of N electrons and L energy levels. Also, presents an efficient APL computer program to utilize the recursion relation. (Author/GA)

Partitioning of functional gene expression data using principal points.

PubMed

Kim, Jaehee; Kim, Haseong

2017-10-12

DNA microarrays offer motivation and hope for the simultaneous study of variations in multiple genes. Gene expression is a temporal process that allows variations in expression levels with a characterized gene function over a period of time. Temporal gene expression curves can be treated as functional data since they are considered as independent realizations of a stochastic process. This process requires appropriate models to identify patterns of gene functions. The partitioning of the functional data can find homogeneous subgroups of entities for the massive genes within the inherent biological networks. Therefor it can be a useful technique for the analysis of time-course gene expression data. We propose a new self-consistent partitioning method of functional coefficients for individual expression profiles based on the orthonormal basis system. A principal points based functional partitioning method is proposed for time-course gene expression data. The method explores the relationship between genes using Legendre coefficients as principal points to extract the features of gene functions. Our proposed method provides high connectivity in connectedness after clustering for simulated data and finds a significant subsets of genes with the increased connectivity. Our approach has comparative advantages that fewer coefficients are used from the functional data and self-consistency of principal points for partitioning. As real data applications, we are able to find partitioned genes through the gene expressions found in budding yeast data and Escherichia coli data. The proposed method benefitted from the use of principal points, dimension reduction, and choice of orthogonal basis system as well as provides appropriately connected genes in the resulting subsets. We illustrate our method by applying with each set of cell-cycle-regulated time-course yeast genes and E. coli genes. The proposed method is able to identify highly connected genes and to explore the complex dynamics of biological systems in functional genomics.

Hydraulic geometry of the Platte River in south-central Nebraska

USGS Publications Warehouse

Eschner, T.R.

1982-01-01

At-a-station hydraulic-geometry of the Platte River in south-central Nebraska is complex. The range of exponents of simple power-function relations is large, both between different reaches of the river, and among different sections within a given reach. The at-a-station exponents plot in several fields of the b-f-m diagram, suggesting that morphologic and hydraulic changes with increasing discharge vary considerably. Systematic changes in the plotting positions of the exponents with time indicate that in general, the width exponent has decreased, although trends are not readily apparent in the other exponents. Plots of the hydraulic-geometry relations indicate that simple power functions are not the proper model in all instances. For these sections, breaks in the slopes of the hydraulic geometry relations serve to partition the data sets. Power functions fit separately to the partitioned data described the width-, depth-, and velocity-discharge relations more accurately than did a single power function. Plotting positions of the exponents from hydraulic geometry relations of partitioned data sets on b-f-m diagrams indicate that much of the apparent variations of plotting positions of single power functions results because the single power functions compromise both subsets of partitioned data. For several sections, the shape of the channel primarily accounts for the better fit of two-power functions to partitioned data than a single power function over the entire range of data. These non-log linear relations may have significance for channel maintenance. (USGS)

A strategy to load balancing for non-connectivity MapReduce job

NASA Astrophysics Data System (ADS)

Zhou, Huaping; Liu, Guangzong; Gui, Haixia

2017-09-01

MapReduce has been widely used in large scale and complex datasets as a kind of distributed programming model. Original Hash partitioning function in MapReduce often results the problem of data skew when data distribution is uneven. To solve the imbalance of data partitioning, we proposes a strategy to change the remaining partitioning index when data is skewed. In Map phase, we count the amount of data which will be distributed to each reducer, then Job Tracker monitor the global partitioning information and dynamically modify the original partitioning function according to the data skew model, so the Partitioner can change the index of these partitioning which will cause data skew to the other reducer that has less load in the next partitioning process, and can eventually balance the load of each node. Finally, we experimentally compare our method with existing methods on both synthetic and real datasets, the experimental results show our strategy can solve the problem of data skew with better stability and efficiency than Hash method and Sampling method for non-connectivity MapReduce task.

Corrected and Republished from: Activation Status-Coupled Transient S-Acylation Determines Membrane Partitioning of a Plant Rho-Related GTPase.

PubMed

Sorek, Nadav; Poraty, Limor; Sternberg, Hasana; Buriakovsky, Ella; Bar, Einat; Lewinsohn, Efraim; Yalovsky, Shaul

2017-12-01

ROPs or RACs are plant Rho-related GTPases implicated in the regulation of a multitude of signaling pathways that function at the plasma membrane via posttranslational lipid modifications. The relationships between ROP activation status and membrane localization has not been established. Here, we show that endogenous ROPs, as well as a transgenic His 6 -green fluorescent protein (GFP)- Arabidopsis thaliana ROP6 (AtROP6) fusion protein, were partitioned between Triton X-100-soluble and -insoluble membranes. In contrast, the His 6 -GFP-Atrop6 CA activated mutant accumulated exclusively in detergent-resistant membranes. GDP induced accumulation of ROPs in Triton-soluble membranes, whereas GTPγS induced accumulation of ROPs in detergent-resistant membranes. Recombinant wild-type and constitutively active AtROP6 proteins were purified from Arabidopsis plants, and in turn, their lipids were cleaved and analyzed by gas chromatography-coupled mass spectrometry. In Triton-soluble membranes, the wild-type AtROP6 was only prenylated, primarily by geranylgeranyl. The activated AtROP6 that accumulated in detergent-resistant membranes was modified by prenyl and acyl lipids, identified as palmitic and stearic acids. Consistently, activated His 6 -GFP-Atrop6 CA mS 156 , in which C156 was mutated into serine, accumulated in Triton-soluble membranes. These findings show that upon GTP binding and activation, AtROP6, and possibly other ROPs, are transiently S-acylated, inducing their partitioning into detergent-resistant membranes. Copyright © 2017 American Society for Microbiology.

Corrected and Republished from: Activation Status-Coupled Transient S-Acylation Determines Membrane Partitioning of a Plant Rho-Related GTPase

PubMed Central

Sorek, Nadav; Poraty, Limor; Sternberg, Hasana; Buriakovsky, Ella; Bar, Einat; Lewinsohn, Efraim

2017-01-01

ABSTRACT ROPs or RACs are plant Rho-related GTPases implicated in the regulation of a multitude of signaling pathways that function at the plasma membrane via posttranslational lipid modifications. The relationships between ROP activation status and membrane localization has not been established. Here, we show that endogenous ROPs, as well as a transgenic His6-green fluorescent protein (GFP)-Arabidopsis thaliana ROP6 (AtROP6) fusion protein, were partitioned between Triton X-100-soluble and -insoluble membranes. In contrast, the His6-GFP-Atrop6CA activated mutant accumulated exclusively in detergent-resistant membranes. GDP induced accumulation of ROPs in Triton-soluble membranes, whereas GTPγS induced accumulation of ROPs in detergent-resistant membranes. Recombinant wild-type and constitutively active AtROP6 proteins were purified from Arabidopsis plants, and in turn, their lipids were cleaved and analyzed by gas chromatography-coupled mass spectrometry. In Triton-soluble membranes, the wild-type AtROP6 was only prenylated, primarily by geranylgeranyl. The activated AtROP6 that accumulated in detergent-resistant membranes was modified by prenyl and acyl lipids, identified as palmitic and stearic acids. Consistently, activated His6-GFP-Atrop6CAmS156, in which C156 was mutated into serine, accumulated in Triton-soluble membranes. These findings show that upon GTP binding and activation, AtROP6, and possibly other ROPs, are transiently S-acylated, inducing their partitioning into detergent-resistant membranes. PMID:28894027

Application of graph theory to the statistical thermodynamics of lattice polymers. I. Elements of theory and test for dimers

NASA Astrophysics Data System (ADS)

Brazhnik, Olga D.; Freed, Karl F.

1996-07-01

The lattice cluster theory (LCT) is extended to enable inclusion of longer range correlation contributions to the partition function of lattice model polymers in the athermal limit. A diagrammatic technique represents the expansion of the partition function in powers of the inverse lattice coordination number. Graph theory is applied to sort, classify, and evaluate the numerous diagrams appearing in higher orders. New general theorems are proven that provide a significant reduction in the computational labor required to evaluate the contributions from higher order correlations. The new algorithm efficiently generates the correction to the Flory mean field approximation from as many as eight sterically interacting bonds. While the new results contain the essential ingredients for treating a system of flexible chains with arbitrary lengths and concentrations, the complexity of our new algorithm motivates us to test the theory here for the simplest case of a system of lattice dimers by comparison to the dimer packing entropies from the work of Gaunt. This comparison demonstrates that the eight bond LCT is exact through order φ5 for dimers in one through three dimensions, where φ is the volume fraction of dimers. A subsequent work will use the contracted diagrams, derived and tested here, to treat the packing entropy for a system of flexible N-mers at a volume fraction of φ on hypercubic lattices.

Conical twist fields and null polygonal Wilson loops

NASA Astrophysics Data System (ADS)

Castro-Alvaredo, Olalla A.; Doyon, Benjamin; Fioravanti, Davide

2018-06-01

Using an extension of the concept of twist field in QFT to space-time (external) symmetries, we study conical twist fields in two-dimensional integrable QFT. These create conical singularities of arbitrary excess angle. We show that, upon appropriate identification between the excess angle and the number of sheets, they have the same conformal dimension as branch-point twist fields commonly used to represent partition functions on Riemann surfaces, and that both fields have closely related form factors. However, we show that conical twist fields are truly different from branch-point twist fields. They generate different operator product expansions (short distance expansions) and form factor expansions (large distance expansions). In fact, we verify in free field theories, by re-summing form factors, that the conical twist fields operator product expansions are correctly reproduced. We propose that conical twist fields are the correct fields in order to understand null polygonal Wilson loops/gluon scattering amplitudes of planar maximally supersymmetric Yang-Mills theory.

Alkyl nitrate formation from the reactions of C8-C14 n-alkanes with OH radicals in the presence of NO(x): measured yields with essential corrections for gas-wall partitioning.

PubMed

Yeh, Geoffrey K; Ziemann, Paul J

2014-09-18

In this study, C8-C14 n-alkanes were reacted with OH radicals in the presence of NO(x) in a Teflon film environmental chamber and isomer-specific yields of alkyl nitrates were determined using gas chromatography. Because results indicated significant losses of alkyl nitrates to chamber walls, gas-wall partitioning was investigated by monitoring the concentrations of a suite of synthesized alkyl nitrates added to the chamber. Gas-to-wall partitioning increased with increasing carbon number and with proximity of the nitrooxy group to the terminal carbon, with losses as high as 86%. The results were used to develop a structure-activity model to predict the effects of carbon number and isomer structure on gas-wall partitioning, which was used to correct the measured yields of alkyl nitrate isomers formed in chamber reactions. The resulting branching ratios for formation of secondary alkyl nitrates were similar for all isomers of a particular carbon number, and average values, which were almost identical to alkyl nitrate yields, were 0.219, 0.206, 0.254, 0.291, and 0.315 for reactions of n-octane, n-decane, n-dodecane, n-tridecane, and n-tetradecane, respectively. The increase in average branching ratios and alkyl nitrate yields with increasing carbon number to a plateau value of ∼0.30 at about C13-C14 is consistent with predictions of a previously developed model, indicating that the model is valid for alkane carbon numbers ≥C3.

Laboratory actinide partitioning - Whitlockite/liquid and influence of actinide concentration levels

NASA Technical Reports Server (NTRS)

Benjamin, T. M.; Jones, J. H.; Heuser, W. R.; Burnett, D. S.

1983-01-01

The partition coefficients between synthetic whitlockite (beta Ca-phosphate) and coexisting silicate melts are determined for the actinide elements Th, U and Pu. Experiments were performed at 1 bar pressure and 1250 C at oxygen fugacities from 10 to the -8.5 to 10 to the -0.7 bars, and partitioning was determined from trace element radiography combined with conventional electron microprobe analysis. Results show Pu to be more readily incorporated into crystalline phases than U or Th under reducing conditions, which is attributed to the observation that Pu exists primarily in the trivalent state, while U and Th are tetravalent. Corrected partition coefficients for whitlockite of 3.6, less than or equal to 0.6, 1.2, 0.5 and less than or equal to 0.002 are estimated for Pu(+3), Pu(+4), Th(+4), U(+4) and U(+6), respectively. Experiments performed at trace levels and percent levels of UO2 indicate that Si is involved in U substitution in whitlockite, and show a reduced partition coefficient at higher concentrations of U that can be explained by effects on melt structure or the fraction of tetravalent U.

Dominant partition method. [based on a wave function formalism

NASA Technical Reports Server (NTRS)

Dixon, R. M.; Redish, E. F.

1979-01-01

By use of the L'Huillier, Redish, and Tandy (LRT) wave function formalism, a partially connected method, the dominant partition method (DPM) is developed for obtaining few body reductions of the many body problem in the LRT and Bencze, Redish, and Sloan (BRS) formalisms. The DPM maps the many body problem to a fewer body one by using the criterion that the truncated formalism must be such that consistency with the full Schroedinger equation is preserved. The DPM is based on a class of new forms for the irreducible cluster potential, which is introduced in the LRT formalism. Connectivity is maintained with respect to all partitions containing a given partition, which is referred to as the dominant partition. Degrees of freedom corresponding to the breakup of one or more of the clusters of the dominant partition are treated in a disconnected manner. This approach for simplifying the complicated BRS equations is appropriate for physical problems where a few body reaction mechanism prevails.

Determination of octanol-air partition coefficients and supercooled liquid vapor pressures of PAHs as a function of temperature: Application to gas-particle partitioning in an urban atmosphere

NASA Astrophysics Data System (ADS)

Odabasi, Mustafa; Cetin, Eylem; Sofuoglu, Aysun

Octanol-air partition coefficients ( KOA) for 14 polycyclic aromatic hydrocarbons (PAHs) were determined as a function of temperature using the gas chromatographic retention time method. log KOA values at 25° ranged over six orders of magnitude, between 6.34 (acenaphthylene) and 12.59 (dibenz[ a,h]anthracene). The determined KOA values were within factor of 0.7 (dibenz[ a,h]anthracene) to 15.1 (benz[ a]anthracene) of values calculated as the ratio of octanol-water partition coefficient to dimensionless Henry's law constant. Supercooled liquid vapor pressures ( PL) of 13 PAHs were also determined using the gas chromatographic retention time technique. Activity coefficients in octanol calculated using KOA and PL ranged between 3.2 and 6.2 indicating near-ideal solution behavior. Atmospheric concentrations measured in this study in Izmir, Turkey were used to investigate the partitioning of PAHs between particle and gas-phases. Experimental gas-particle partition coefficients ( Kp) were compared to the predictions of KOA absorption and KSA (soot-air partition coefficient) models. Octanol-based absorptive partitioning model predicted lower partition coefficients especially for relatively volatile PAHs. Ratios of measured/modeled partition coefficients ranged between 1.1 and 15.5 (4.5±6.0, average±SD) for KOA model. KSA model predictions were relatively better and measured to modeled ratios ranged between 0.6 and 5.6 (2.3±2.7, average±SD).

Computer code for controller partitioning with IFPC application: A user's manual

NASA Technical Reports Server (NTRS)

Schmidt, Phillip H.; Yarkhan, Asim

1994-01-01

A user's manual for the computer code for partitioning a centralized controller into decentralized subcontrollers with applicability to Integrated Flight/Propulsion Control (IFPC) is presented. Partitioning of a centralized controller into two subcontrollers is described and the algorithm on which the code is based is discussed. The algorithm uses parameter optimization of a cost function which is described. The major data structures and functions are described. Specific instructions are given. The user is led through an example of an IFCP application.

An Investigation of Document Partitions.

ERIC Educational Resources Information Center

Shaw, W. M., Jr.

1986-01-01

Empirical significance of document partitions is investigated as a function of index term-weight and similarity thresholds. Results show the same empirically preferred partitions can be detected by two independent strategies: an analysis of cluster-based retrieval analysis and an analysis of regularities in the underlying structure of the document…

ESTIMATING DISSOLVED ORGANIC CARBON PARTITION COEFFICIENTS FOR NONIONIC ORGANIC CHEMICALS

EPA Science Inventory

A literature search was performed for dissolved organic carbon/water partition coefficients for nonionic chemicals (Kdoc) and Kdoc data was taken from more than sixty references. The Kdoc data were evaluated as a function of the n-octanol/water partition coefficients (Kow). A pre...

Complex Chern-Simons Theory at Level k via the 3d-3d Correspondence

NASA Astrophysics Data System (ADS)

Dimofte, Tudor

2015-10-01

We use the 3d-3d correspondence together with the DGG construction of theories T n [ M] labelled by 3-manifolds M to define a non-perturbative state-integral model for Chern-Simons theory at any level k, based on ideal triangulations. The resulting partition functions generalize a widely studied k = 1 state-integral, as well as the 3d index, which is k = 0. The Chern-Simons partition functions correspond to partition functions of T n [ M] on squashed lens spaces L( k, 1). At any k, they admit a holomorphic-antiholomorphic factorization, corresponding to the decomposition of L( k, 1) into two solid tori, and the associated holomorphic block decomposition of the partition functions of T n [ M]. A generalization to L( k, p) is also presented. Convergence of the state integrals, for any k, requires triangulations to admit a positive angle structure; we propose that this is also necessary for the DGG gauge theory T n [ M] to flow to a desired IR SCFT.

The TubR-centromere complex adopts a double-ring segrosome structure in Type III partition systems.

PubMed

Martín-García, Bárbara; Martín-González, Alejandro; Carrasco, Carolina; Hernández-Arriaga, Ana M; Ruíz-Quero, Rubén; Díaz-Orejas, Ramón; Aicart-Ramos, Clara; Moreno-Herrero, Fernando; Oliva, María A

2018-05-14

In prokaryotes, the centromere is a specialized segment of DNA that promotes the assembly of the segrosome upon binding of the Centromere Binding Protein (CBP). The segrosome structure exposes a specific surface for the interaction of the CBP with the motor protein that mediates DNA movement during cell division. Additionally, the CBP usually controls the transcriptional regulation of the segregation system as a cell cycle checkpoint. Correct segrosome functioning is therefore indispensable for accurate DNA segregation. Here, we combine biochemical reconstruction and structural and biophysical analysis to bring light to the architecture of the segrosome complex in Type III partition systems. We present the particular features of the centromere site, tubC, of the model system encoded in Clostridium botulinum prophage c-st. We find that the split centromere site contains two different iterons involved in the binding and spreading of the CBP, TubR. The resulting nucleoprotein complex consists of a novel double-ring structure that covers part of the predicted promoter. Single molecule data provides a mechanism for the formation of the segrosome structure based on DNA bending and unwinding upon TubR binding.

FPFH-based graph matching for 3D point cloud registration

NASA Astrophysics Data System (ADS)

Zhao, Jiapeng; Li, Chen; Tian, Lihua; Zhu, Jihua

2018-04-01

Correspondence detection is a vital step in point cloud registration and it can help getting a reliable initial alignment. In this paper, we put forward an advanced point feature-based graph matching algorithm to solve the initial alignment problem of rigid 3D point cloud registration with partial overlap. Specifically, Fast Point Feature Histograms are used to determine the initial possible correspondences firstly. Next, a new objective function is provided to make the graph matching more suitable for partially overlapping point cloud. The objective function is optimized by the simulated annealing algorithm for final group of correct correspondences. Finally, we present a novel set partitioning method which can transform the NP-hard optimization problem into a O(n3)-solvable one. Experiments on the Stanford and UWA public data sets indicates that our method can obtain better result in terms of both accuracy and time cost compared with other point cloud registration methods.

The extrudate swell of HDPE: Rheological effects

NASA Astrophysics Data System (ADS)

Konaganti, Vinod Kumar; Ansari, Mahmoud; Mitsoulis, Evan; Hatzikiriakos, Savvas G.

2017-05-01

The extrudate swell of an industrial grade high molecular weight high-density polyethylene (HDPE) in capillary dies is studied experimentally and numerically using the integral K-BKZ constitutive model. The non-linear viscoelastic flow properties of the polymer resin are studied for a broad range of large step shear strains and high shear rates using the cone partitioned plate (CPP) geometry of the stress/strain controlled rotational rheometer. This allowed the determination of the rheological parameters accurately, in particular the damping function, which is proven to be the most important in simulating transient flows such as extrudate swell. A series of simulations performed using the integral K-BKZ Wagner model with different values of the Wagner exponent n, ranging from n=0.15 to 0.5, demonstrates that the extrudate swell predictions are extremely sensitive to the Wagner damping function exponent. Using the correct n-value resulted in extrudate swell predictions that are in excellent agreement with experimental measurements.

Statistical mechanics of free particles on space with Lie-type noncommutativity

NASA Astrophysics Data System (ADS)

Shariati, Ahmad; Khorrami, Mohammad; Fatollahi, Amir H.

2010-07-01

Effects of Lie-type noncommutativity on thermodynamic properties of a system of free identical particles are investigated. A definition for finite volume of the configuration space is given, and the grandcanonical partition function in the thermodynamic limit is calculated. Two possible definitions for the pressure are discussed, which are equivalent when the noncommutativity vanishes. The thermodynamic observables are extracted from the partition function. Different limits are discussed where either the noncommutativity or the quantum effects are important. Finally, specific cases are discussed where the group is SU(2) or SO(3), and the partition function of a nondegenerate gas is calculated.

The Homotopic Probability Distribution and the Partition Function for the Entangled System Around a Ribbon Segment Chain

NASA Astrophysics Data System (ADS)

Qian, Shang-Wu; Gu, Zhi-Yu

2001-12-01

Using the Feynman's path integral with topological constraints arising from the presence of one singular line, we find the homotopic probability distribution P_L^n for the winding number n and the partition function P_L of the entangled system around a ribbon segment chain. We find that when the width of the ribbon segment chain 2a increases,the partition function exponentially decreases, whereas the free energy increases an amount, which is proportional to the square of the width. When the width tends to zero we obtain the same results as those of a single chain with one singular point.

Partitioning taxonomic diversity of aquatic insect assemblages and functional feeding groups in Neotropical Savanna headwater streams

EPA Science Inventory

Biological diversity can be divided into: alpha (α, local), beta (β, difference in assemblage composition among locals), and gamma (γ, total diversity). We assessed the partitioning of taxonomic diversity of Ephemeroptera, Plecoptera and Trichoptera (EPT) and of functional feedin...

A brief history of partitions of numbers, partition functions and their modern applications

NASA Astrophysics Data System (ADS)

Debnath, Lokenath

2016-04-01

'Number rules the universe.' The Pythagoras 'If you wish to forsee the future of mathematics our course is to study the history and present conditions of the science.' Henri Poincaré 'The primary source (Urqell) of all mathematics are integers.' Hermann Minkowski This paper is written to commemorate the centennial anniversary of the Mathematical Association of America. It deals with a short history of different kinds of natural numbers including triangular, square, pentagonal, hexagonal and k-gonal numbers, and their simple properties and their geometrical representations. Included are Euclid's and Pythagorean's main contributions to elementary number theory with the main contents of the Euclid Elements of the 13-volume masterpiece of mathematical work. This is followed by Euler's new discovery of the additive number theory based on partitions of numbers. Special attention is given to many examples, Euler's theorems on partitions of numbers with geometrical representations of Ferrers' graphs, Young's diagrams, Lagrange's four-square theorem and the celebrated Waring problem. Included are Euler's generating functions for the partitions of numbers, Euler's pentagonal number theorem, Gauss' triangular and square number theorems and the Jacobi triple product identity. Applications of the theory of partitions of numbers to different statistics such as the Bose- Einstein, Fermi- Dirac, Gentile, and Maxwell- Boltzmann statistics are briefly discussed. Special attention is given to pedagogical information through historical approach to number theory so that students and teachers at the school, college and university levels can become familiar with the basic concepts of partitions of numbers, partition functions and their modern applications, and can pursue advanced study and research in analytical and computational number theory.

Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

DOE Office of Scientific and Technical Information (OSTI.GOV)

You, Zhi-Qiang; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu; Mewes, Jan-Michael

2015-11-28

The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation. Although the non-equilibrium free energy is formally equivalent within the two partitions, albeit partitioned differently into “fast” versus “slow” polarization contributions, discretization of the PCM integral equations failsmore » to preserve certain symmetries contained in these equations (except in the case of the conductor-like models or when the solute cavity is spherical), leading to alternative, non-equivalent matrix equations. Unlike the total equilibrium solvation energy, however, which can differ dramatically between different formulations, we demonstrate that the equivalence of the Marcus and Pekar partitions for the non-equilibrium solvation correction is preserved to high accuracy. Differences in vertical excitation and ionization energies are <0.2 eV (and often <0.01 eV), even for systems specifically selected to afford a large polarization response. Numerical results therefore support the interchangeability of the Marcus and Pekar partitions, but also caution against relying too much on the fast PCM charges for interpretive value, as these charges differ greatly between the two partitions, especially in polar solvents.« less

High Throughput Analyses of Budding Yeast ARSs Reveal New DNA Elements Capable of Conferring Centromere-Independent Plasmid Propagation

PubMed Central

Hoggard, Timothy; Liachko, Ivan; Burt, Cassaundra; Meikle, Troy; Jiang, Katherine; Craciun, Gheorghe; Dunham, Maitreya J.; Fox, Catherine A.

2016-01-01

The ability of plasmids to propagate in Saccharomyces cerevisiae has been instrumental in defining eukaryotic chromosomal control elements. Stable propagation demands both plasmid replication, which requires a chromosomal replication origin (i.e., an ARS), and plasmid distribution to dividing cells, which requires either a chromosomal centromere for segregation or a plasmid-partitioning element. While our knowledge of yeast ARSs and centromeres is relatively advanced, we know less about chromosomal regions that can function as plasmid partitioning elements. The Rap1 protein-binding site (RAP1) present in transcriptional silencers and telomeres of budding yeast is a known plasmid-partitioning element that functions to anchor a plasmid to the inner nuclear membrane (INM), which in turn facilitates plasmid distribution to daughter cells. This Rap1-dependent INM-anchoring also has an important chromosomal role in higher-order chromosomal structures that enhance transcriptional silencing and telomere stability. Thus, plasmid partitioning can reflect fundamental features of chromosome structure and biology, yet a systematic screen for plasmid partitioning elements has not been reported. Here, we couple deep sequencing with competitive growth experiments of a plasmid library containing thousands of short ARS fragments to identify new plasmid partitioning elements. Competitive growth experiments were performed with libraries that differed only in terms of the presence or absence of a centromere. Comparisons of the behavior of ARS fragments in the two experiments allowed us to identify sequences that were likely to drive plasmid partitioning. In addition to the silencer RAP1 site, we identified 74 new putative plasmid-partitioning motifs predicted to act as binding sites for DNA binding proteins enriched for roles in negative regulation of gene expression and G2/M-phase associated biology. These data expand our knowledge of chromosomal elements that may function in plasmid partitioning and suggest underlying biological roles shared by such elements. PMID:26865697

Localization in abelian Chern-Simons theory

NASA Astrophysics Data System (ADS)

McLellan, B. D. K.

2013-02-01

Chern-Simons theory on a closed contact three-manifold is studied when the Lie group for gauge transformations is compact, connected, and abelian. The abelian Chern-Simons partition function is derived using the Faddeev-Popov gauge fixing method. The partition function is then formally computed using the technique of non-abelian localization. This study leads to a natural identification of the abelian Reidemeister-Ray-Singer torsion as a specific multiple of the natural unit symplectic volume form on the moduli space of flat abelian connections for the class of Sasakian three-manifolds. The torsion part of the abelian Chern-Simons partition function is computed explicitly in terms of Seifert data for a given Sasakian three-manifold.

Research in interactive scene analysis

NASA Technical Reports Server (NTRS)

Tenenbaum, J. M.; Garvey, T. D.; Weyl, S. A.; Wolf, H. C.

1975-01-01

An interactive scene interpretation system (ISIS) was developed as a tool for constructing and experimenting with man-machine and automatic scene analysis methods tailored for particular image domains. A recently developed region analysis subsystem based on the paradigm of Brice and Fennema is described. Using this subsystem a series of experiments was conducted to determine good criteria for initially partitioning a scene into atomic regions and for merging these regions into a final partition of the scene along object boundaries. Semantic (problem-dependent) knowledge is essential for complete, correct partitions of complex real-world scenes. An interactive approach to semantic scene segmentation was developed and demonstrated on both landscape and indoor scenes. This approach provides a reasonable methodology for segmenting scenes that cannot be processed completely automatically, and is a promising basis for a future automatic system. A program is described that can automatically generate strategies for finding specific objects in a scene based on manually designated pictorial examples.

Morse oscillator propagator in the high temperature limit I: Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Toutounji, Mohamad, E-mail: Mtoutounji@uaeu.ac.ae

2017-02-15

In an earlier work of the author the time evolution of Morse oscillator was studied analytically and exactly at low temperatures whereupon optical correlation functions were calculated using Morse oscillator coherent states were employed. Morse oscillator propagator in the high temperature limit is derived and a closed form of its corresponding canonical partition function is obtained. Both diagonal and off-diagonal forms of Morse oscillator propagator are derived in the high temperature limit. Partition functions of diatomic molecules are calculated. - Highlights: • Derives the quantum propagator of Morse oscillator in the high temperature limit. • Uses the resulting diagonal propagatormore » to derive a closed form of Morse oscillator partition function. • Provides a more sophisticated formula of the quantum propagator to test the accuracy of the herein results.« less

Soft functions for generic jet algorithms and observables at hadron colliders

DOE PAGES

Bertolini, Daniele; Kolodrubetz, Daniel; Neill, Duff Austin; ...

2017-07-20

Here, we introduce a method to compute one-loop soft functions for exclusive N - jet processes at hadron colliders, allowing for different definitions of the algorithm that determines the jet regions and of the measurements in those regions. In particular, we generalize the N -jettiness hemisphere decomposition of ref. [1] in a manner that separates the dependence on the jet boundary from the observables measured inside the jet and beam regions. Results are given for several factorizable jet definitions, including anti- kT , XCone, and other geometric partitionings. We calculate explicitly the soft functions for angularity measurements, including jet massmore » and jet broadening, in pp → L + 1 jet and explore the differences for various jet vetoes and algorithms. This includes a consistent treatment of rapidity divergences when applicable. We also compute analytic results for these soft functions in an expansion for a small jet radius R. We find that the small- R results, including corrections up to O(R 2), accurately capture the full behavior over a large range of R.« less

Soft functions for generic jet algorithms and observables at hadron colliders

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bertolini, Daniele; Kolodrubetz, Daniel; Neill, Duff Austin

Here, we introduce a method to compute one-loop soft functions for exclusive N - jet processes at hadron colliders, allowing for different definitions of the algorithm that determines the jet regions and of the measurements in those regions. In particular, we generalize the N -jettiness hemisphere decomposition of ref. [1] in a manner that separates the dependence on the jet boundary from the observables measured inside the jet and beam regions. Results are given for several factorizable jet definitions, including anti- kT , XCone, and other geometric partitionings. We calculate explicitly the soft functions for angularity measurements, including jet massmore » and jet broadening, in pp → L + 1 jet and explore the differences for various jet vetoes and algorithms. This includes a consistent treatment of rapidity divergences when applicable. We also compute analytic results for these soft functions in an expansion for a small jet radius R. We find that the small- R results, including corrections up to O(R 2), accurately capture the full behavior over a large range of R.« less

Discrete wavelet approach to multifractality

NASA Astrophysics Data System (ADS)

Isaacson, Susana I.; Gabbanelli, Susana C.; Busch, Jorge R.

2000-12-01

The use of wavelet techniques for the multifractal analysis generalizes the box counting approach, and in addition provides information on eventual deviations of multifractal behavior. By the introduction of a wavelet partition function Wq and its corresponding free energy (beta) (q), the discrepancies between (beta) (q) and the multifractal free energy r(q) are shown to be indicative of these deviations. We study with Daubechies wavelets (D4) some 1D examples previously treated with Haar wavelets, and we apply the same ideas to some 2D Monte Carlo configurations, that simulate a solution under the action of an attractive potential. In this last case, we study the influence in the multifractal spectra and partition functions of four physical parameters: the intensity of the pairwise potential, the temperature, the range of the model potential, and the concentration of the solution. The wavelet partition function Wq carries more information about the cluster statistics than the multifractal partition function Zq, and the location of its peaks contributes to the determination of characteristic sales of the measure. In our experiences, the information provided by Daubechies wavelet sis slightly more accurate than the one obtained by Haar wavelets.

Finite temperature behavior of the CPT-even and parity-even electrodynamics of the standard model extension

DOE Office of Scientific and Technical Information (OSTI.GOV)

Casana, Rodolfo; Ferreira, Manoel M. Jr; Rodrigues, Josberg S.

2009-10-15

In this work, we examine the finite temperature properties of the CPT-even and Lorentz-invariance-violating (LIV) electrodynamics of the standard model extension, represented by the term W{sub {alpha}}{sub {nu}}{sub {rho}}{sub {phi}}F{sup {alpha}}{sup {nu}}F{sup {rho}}{sup {phi}}. We begin analyzing the Hamiltonian structure following the Dirac's procedure for constrained systems and construct a well-defined and gauge invariant partition function in the functional integral formalism. Next, we specialize for the nonbirefringent coefficients of the tensor W{sub {alpha}}{sub {nu}}{sub {rho}}{sub {phi}}. In the sequel, the partition function is explicitly carried out for the parity-even sector of the tensor W{sub {alpha}}{sub {nu}}{sub {rho}}{sub {phi}}. The modifiedmore » partition function is a power of the Maxwell's partition function. It is observed that the LIV coefficients induce an anisotropy in the black body angular energy density distribution. The Planck's radiation law, however, retains its frequency dependence and the Stefan-Boltzmann law keeps the usual form, except for a change in the Stefan-Boltzmann constant by a factor containing the LIV contributions.« less

An iterative network partition algorithm for accurate identification of dense network modules

PubMed Central

Sun, Siqi; Dong, Xinran; Fu, Yao; Tian, Weidong

2012-01-01

A key step in network analysis is to partition a complex network into dense modules. Currently, modularity is one of the most popular benefit functions used to partition network modules. However, recent studies suggested that it has an inherent limitation in detecting dense network modules. In this study, we observed that despite the limitation, modularity has the advantage of preserving the primary network structure of the undetected modules. Thus, we have developed a simple iterative Network Partition (iNP) algorithm to partition a network. The iNP algorithm provides a general framework in which any modularity-based algorithm can be implemented in the network partition step. Here, we tested iNP with three modularity-based algorithms: multi-step greedy (MSG), spectral clustering and Qcut. Compared with the original three methods, iNP achieved a significant improvement in the quality of network partition in a benchmark study with simulated networks, identified more modules with significantly better enrichment of functionally related genes in both yeast protein complex network and breast cancer gene co-expression network, and discovered more cancer-specific modules in the cancer gene co-expression network. As such, iNP should have a broad application as a general method to assist in the analysis of biological networks. PMID:22121225

Deformation Partitioning: The Missing Link Between Outcrop-Scale Observations And Orogen-Scale Processes

NASA Astrophysics Data System (ADS)

Attia, S.; Paterson, S. R.; Jiang, D.; Miller, R. B.

2017-12-01

Structural studies of orogenic deformation fields are mostly based on small-scale structures ubiquitous in field exposures, hand samples, and under microscopes. Relating deformation histories derived from such structures to changing lithospheric-scale deformation and boundary conditions is not trivial due to vast scale separation (10-6 107 m) between characteristic lengths of small-scale structures and lithospheric plates. Rheological heterogeneity over the range of orogenic scales will lead to deformation partitioning throughout intervening scales of structural development. Spectacular examples of structures documenting deformation partitioning are widespread within hot (i.e., magma-rich) orogens such as the well-studied central Sierra Nevada and Cascades core of western North America: (1) deformation partitioned into localized, narrow, triclinic shear zones separated by broad domains of distributed pure shear at micro- to 10 km scales; (2) deformation partitioned between plutons and surrounding metamorphic host rocks as shown by pluton-wide magmatic fabrics consistently oriented differently than coeval host rock fabrics; (3) partitioning recorded by different fabric intensities, styles, and orientations established from meter-scale grid mapping to 100 km scale domainal analyses; and (4) variations in the causes of strain and kinematics within fold-dominated domains. These complex, partitioned histories require synthesized mapping, geochronology, and structural data at all scales to evaluate partitioning and in the absence of correct scaling can lead to incorrect interpretations of histories. Forward modeling capable of addressing deformation partitioning in materials containing multiple scales of rheologically heterogeneous elements of varying characteristic lengths provides the ability to upscale the large synthesized datasets described above to plate-scale tectonic processes and boundary conditions. By comparing modeling predictions from the recently developed self-consistent Multi-Order Power-Law Approach (MOPLA) to multi-scale field observations, we constrain likely paleo-tectonic controls of orogenic structural evolution rather than predicting a unique, but likely incorrect deformation history.

Partition functions. I. Improved partition functions and thermodynamic quantities for normal, equilibrium, and ortho and para molecular hydrogen

NASA Astrophysics Data System (ADS)

Popovas, A.; Jørgensen, U. G.

2016-11-01

Context. Hydrogen is the most abundant molecule in the Universe. Its thermodynamic quantities dominate the physical conditions in molecular clouds, protoplanetary disks, etc. It is also of high interest in plasma physics. Therefore thermodynamic data for molecular hydrogen have to be as accurate as possible in a wide temperature range. Aims: We here rigorously show the shortcomings of various simplifications that are used to calculate the total internal partition function. These shortcomings can lead to errors of up to 40 percent or more in the estimated partition function. These errors carry on to calculations of thermodynamic quantities. Therefore a more complicated approach has to be taken. Methods: Seven possible simplifications of various complexity are described, together with advantages and disadvantages of direct summation of experimental values. These were compared to what we consider the most accurate and most complete treatment (case 8). Dunham coefficients were determined from experimental and theoretical energy levels of a number of electronically excited states of H2. Both equilibrium and normal hydrogen was taken into consideration. Results: Various shortcomings in existing calculations are demonstrated, and the reasons for them are explained. New partition functions for equilibrium, normal, and ortho and para hydrogen are calculated and thermodynamic quantities are reported for the temperature range 1-20 000 K. Our results are compared to previous estimates in the literature. The calculations are not limited to the ground electronic state, but include all bound and quasi-bound levels of excited electronic states. Dunham coefficients of these states of H2 are also reported. Conclusions: For most of the relevant astrophysical cases it is strongly advised to avoid using simplifications, such as a harmonic oscillator and rigid rotor or ad hoc summation limits of the eigenstates to estimate accurate partition functions and to be particularly careful when using polynomial fits to the computed values. Reported internal partition functions and thermodynamic quantities in the present work are shown to be more accurate than previously available data. The full datasets in 1 K temperature steps are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/595/A130

Kinetic energy partition method applied to ground state helium-like atoms.

PubMed

Chen, Yu-Hsin; Chao, Sheng D

2017-03-28

We have used the recently developed kinetic energy partition (KEP) method to solve the quantum eigenvalue problems for helium-like atoms and obtain precise ground state energies and wave-functions. The key to treating properly the electron-electron (repulsive) Coulomb potential energies for the KEP method to be applied is to introduce a "negative mass" term into the partitioned kinetic energy. A Hartree-like product wave-function from the subsystem wave-functions is used to form the initial trial function, and the variational search for the optimized adiabatic parameters leads to a precise ground state energy. This new approach sheds new light on the all-important problem of solving many-electron Schrödinger equations and hopefully opens a new way to predictive quantum chemistry. The results presented here give very promising evidence that an effective one-electron model can be used to represent a many-electron system, in the spirit of density functional theory.

Discovering Link Communities in Complex Networks by an Integer Programming Model and a Genetic Algorithm

PubMed Central

Li, Zhenping; Zhang, Xiang-Sun; Wang, Rui-Sheng; Liu, Hongwei; Zhang, Shihua

2013-01-01

Identification of communities in complex networks is an important topic and issue in many fields such as sociology, biology, and computer science. Communities are often defined as groups of related nodes or links that correspond to functional subunits in the corresponding complex systems. While most conventional approaches have focused on discovering communities of nodes, some recent studies start partitioning links to find overlapping communities straightforwardly. In this paper, we propose a new quantity function for link community identification in complex networks. Based on this quantity function we formulate the link community partition problem into an integer programming model which allows us to partition a complex network into overlapping communities. We further propose a genetic algorithm for link community detection which can partition a network into overlapping communities without knowing the number of communities. We test our model and algorithm on both artificial networks and real-world networks. The results demonstrate that the model and algorithm are efficient in detecting overlapping community structure in complex networks. PMID:24386268

A Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert's Variational Perturbation Theory.

PubMed

Wong, Kin-Yiu; Gao, Jiali

2008-09-09

In this paper, we describe an automated integration-free path-integral (AIF-PI) method, based on Kleinert's variational perturbation (KP) theory, to treat internuclear quantum-statistical effects in molecular systems. We have developed an analytical method to obtain the centroid potential as a function of the variational parameter in the KP theory, which avoids numerical difficulties in path-integral Monte Carlo or molecular dynamics simulations, especially at the limit of zero-temperature. Consequently, the variational calculations using the KP theory can be efficiently carried out beyond the first order, i.e., the Giachetti-Tognetti-Feynman-Kleinert variational approach, for realistic chemical applications. By making use of the approximation of independent instantaneous normal modes (INM), the AIF-PI method can readily be applied to many-body systems. Previously, we have shown that in the INM approximation, the AIF-PI method is accurate for computing the quantum partition function of a water molecule (3 degrees of freedom) and the quantum correction factor for the collinear H(3) reaction rate (2 degrees of freedom). In this work, the accuracy and properties of the KP theory are further investigated by using the first three order perturbations on an asymmetric double-well potential, the bond vibrations of H(2), HF, and HCl represented by the Morse potential, and a proton-transfer barrier modeled by the Eckart potential. The zero-point energy, quantum partition function, and tunneling factor for these systems have been determined and are found to be in excellent agreement with the exact quantum results. Using our new analytical results at the zero-temperature limit, we show that the minimum value of the computed centroid potential in the KP theory is in excellent agreement with the ground state energy (zero-point energy) and the position of the centroid potential minimum is the expectation value of particle position in wave mechanics. The fast convergent property of the KP theory is further examined in comparison with results from the traditional Rayleigh-Ritz variational approach and Rayleigh-Schrödinger perturbation theory in wave mechanics. The present method can be used for thermodynamic and quantum dynamic calculations, including to systematically determine the exact value of zero-point energy and to study kinetic isotope effects for chemical reactions in solution and in enzymes.

One-loop tests of supersymmetric gauge theories on spheres

DOE PAGES

Minahan, Joseph A.; Naseer, Usman

2017-07-14

Here, we show that a recently conjectured form for perturbative supersymmetric partition functions on spheres of general dimension d is consistent with the at space limit of 6-dimensional N = 1 super Yang-Mills. We also show that the partition functions for N = 1 8- and 9-dimensional theories are consistent with their known at space limits.

Comments on "The multisynapse neural network and its application to fuzzy clustering".

PubMed

Yu, Jian; Hao, Pengwei

2005-05-01

In the above-mentioned paper, Wei and Fahn proposed a neural architecture, the multisynapse neural network, to solve constrained optimization problems including high-order, logarithmic, and sinusoidal forms, etc. As one of its main applications, a fuzzy bidirectional associative clustering network (FBACN) was proposed for fuzzy-partition clustering according to the objective-functional method. The connection between the objective-functional-based fuzzy c-partition algorithms and FBACN is the Lagrange multiplier approach. Unfortunately, the Lagrange multiplier approach was incorrectly applied so that FBACN does not equivalently minimize its corresponding constrained objective-function. Additionally, Wei and Fahn adopted traditional definition of fuzzy c-partition, which is not satisfied by FBACN. Therefore, FBACN can not solve constrained optimization problems, either.

Dual little strings and their partition functions

NASA Astrophysics Data System (ADS)

Bastian, Brice; Hohenegger, Stefan; Iqbal, Amer; Rey, Soo-Jong

2018-05-01

We study the topological string partition function of a class of toric, double elliptically fibered Calabi-Yau threefolds XN ,M at a generic point in the Kähler moduli space. These manifolds engineer little string theories in five dimensions or lower and are dual to stacks of M5-branes probing a transverse orbifold singularity. Using the refined topological vertex formalism, we explicitly calculate a generic building block which allows us to compute the topological string partition function of XN ,M as a series expansion in different Kähler parameters. Using this result, we give further explicit proof for a duality found previously in the literature, which relates XN ,M˜XN',M' for N M =N'M' and gcd (N ,M )=gcd (N',M') .

Integer Partitions and Convexity

NASA Astrophysics Data System (ADS)

Bouroubi, Sadek

2007-06-01

Let n be an integer >=1, and let p(n,k) and P(n,k) count the number of partitions of n into k parts, and the number of partitions of n into parts less than or equal to k, respectively. In this paper, we show that these functions are convex. The result includes the actual value of the constant of Bateman and Erdos.

State-dependent metabolic partitioning and energy conservation: A theoretical framework for understanding the function of sleep.

PubMed

Schmidt, Markus H; Swang, Theodore W; Hamilton, Ian M; Best, Janet A

2017-01-01

Metabolic rate reduction has been considered the mechanism by which sleep conserves energy, similar to torpor or hibernation. This mechanism of energy savings is in conflict with the known upregulation (compared to wake) of diverse functions during sleep and neglects a potential role in energy conservation for partitioning of biological operations by behavioral state. Indeed, energy savings as derived from state-dependent resource allocations have yet to be examined. A mathematical model is presented based on relative rates of energy deployment for biological processes upregulated during either wake or sleep. Using this model, energy savings from sleep-wake cycling over constant wakefulness is computed by comparing stable limit cycles for systems of differential equations. A primary objective is to compare potential energy savings derived from state-dependent metabolic partitioning versus metabolic rate reduction. Additionally, energy conservation from sleep quota and the circadian system are also quantified in relation to a continuous wake condition. As a function of metabolic partitioning, our calculations show that coupling of metabolic operations with behavioral state may provide comparatively greater energy savings than the measured decrease in metabolic rate, suggesting that actual energy savings derived from sleep may be more than 4-fold greater than previous estimates. A combination of state-dependent metabolic partitioning and modest metabolic rate reduction during sleep may enhance energy savings beyond what is achievable through metabolic partitioning alone; however, the relative contribution from metabolic partitioning diminishes as metabolic rate is decreased during the rest phase. Sleep quota and the circadian system further augment energy savings in the model. Finally, we propose that state-dependent resource allocation underpins both sleep homeostasis and the optimization of daily energy conservation across species. This new paradigm identifies an evolutionary selective advantage for the upregulation of central and peripheral biological processes during sleep, presenting a unifying construct to understand sleep function.

The effect of cholesterol on the partitioning of 1-octanol into POPC vesicles

NASA Astrophysics Data System (ADS)

Zakariaee Kouchaksaraee, Roja

Microcalorimetry has become a method of choice for sensitive characterization of biomolecular interactions. In this study, isothermal titration calorimetry (ITC) was used to measure the partitioning of 1-octanol into lipid bilayers composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), a semi-unsaturated lipid, and cholesterol, a steroid, as a function of cholesterol molar concentration. The ITC instrument measures the heat evolved or absorbed upon titration of a liposome dispersion, at concentrations ranging from 0 to 40% cholesterol, into a suspension of 1-octanol in water. A model function was fit to the data in order to determine the partition coefficient of octanol into POPC bilayers and the enthalpy of interaction. I found that the partition coefficient increases and the heat of interaction becomes less negative with increasing cholesterol content, in contrast to results found by other groups for partitioning of alcohols into lipid-cholesterol bilayers containing saturated lipids. The heat of dilution of vesicles was also measured. Keywords: Partition coefficient; POPC; 1-Octanol; Cholesterol; Isothermal titration calorimetry; Lipid-alcohol interactions. Subject Terms: Calorimetry; Membranes (Biology); Biophysics; Biology -- Technique; Bilayer lipid membranes -- Biotechnology; Lipid membranes -- Biotechnology.

Thermodynamic holography.

PubMed

Wei, Bo-Bo; Jiang, Zhan-Feng; Liu, Ren-Bao

2015-10-19

The holographic principle states that the information about a volume of a system is encoded on the boundary surface of the volume. Holography appears in many branches of physics, such as optics, electromagnetism, many-body physics, quantum gravity, and string theory. Here we show that holography is also an underlying principle in thermodynamics, a most important foundation of physics. The thermodynamics of a system is fully determined by its partition function. We prove that the partition function of a finite but arbitrarily large system is an analytic function on the complex plane of physical parameters, and therefore the partition function in a region on the complex plane is uniquely determined by its values along the boundary. The thermodynamic holography has applications in studying thermodynamics of nano-scale systems (such as molecule engines, nano-generators and macromolecules) and provides a new approach to many-body physics.

Ocean surface partitioning strategies using ocean colour remote Sensing: A review

NASA Astrophysics Data System (ADS)

Krug, Lilian Anne; Platt, Trevor; Sathyendranath, Shubha; Barbosa, Ana B.

2017-06-01

The ocean surface is organized into regions with distinct properties reflecting the complexity of interactions between environmental forcing and biological responses. The delineation of these functional units, each with unique, homogeneous properties and underlying ecosystem structure and dynamics, can be defined as ocean surface partitioning. The main purposes and applications of ocean partitioning include the evaluation of particular marine environments; generation of more accurate satellite ocean colour products; assimilation of data into biogeochemical and climate models; and establishment of ecosystem-based management practices. This paper reviews the diverse approaches implemented for ocean surface partition into functional units, using ocean colour remote sensing (OCRS) data, including their purposes, criteria, methods and scales. OCRS offers a synoptic, high spatial-temporal resolution, multi-decadal coverage of bio-optical properties, relevant to the applications and value of ocean surface partitioning. In combination with other biotic and/or abiotic data, OCRS-derived data (e.g., chlorophyll-a, optical properties) provide a broad and varied source of information that can be analysed using different delineation methods derived from subjective, expert-based to unsupervised learning approaches (e.g., cluster, fuzzy and empirical orthogonal function analyses). Partition schemes are applied at global to mesoscale spatial coverage, with static (time-invariant) or dynamic (time-varying) representations. A case study, the highly heterogeneous area off SW Iberian Peninsula (NE Atlantic), illustrates how the selection of spatial coverage and temporal representation affects the discrimination of distinct environmental drivers of phytoplankton variability. Advances in operational oceanography and in the subject area of satellite ocean colour, including development of new sensors, algorithms and products, are among the potential benefits from extended use, scope and applications of ocean surface partitioning using OCRS.

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.

PubMed

Blood-Forsythe, Martin A; Markovich, Thomas; DiStasio, Robert A; Car, Roberto; Aspuru-Guzik, Alán

2016-03-01

An accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most accurate models for including dispersion into density functional theory (DFT) is the range-separated many-body dispersion (MBD) method [A. Ambrosetti et al. , J. Chem. Phys. , 2014, 140 , 18A508], in which the correlation energy is modeled at short-range by a semi-local density functional and at long-range by a model system of coupled quantum harmonic oscillators. In this work, we develop analytical gradients of the MBD energy with respect to nuclear coordinates, including all implicit coordinate dependencies arising from the partitioning of the charge density into Hirshfeld effective volumes. To demonstrate the efficiency and accuracy of these MBD gradients for geometry optimizations of systems with intermolecular and intramolecular interactions, we optimized conformers of the benzene dimer and isolated small peptides with aromatic side-chains. We find excellent agreement with the wavefunction theory reference geometries of these systems (at a fraction of the computational cost) and find that MBD consistently outperforms the popular TS and D3(BJ) dispersion corrections. To demonstrate the performance of the MBD model on a larger system with supramolecular interactions, we optimized the C 60 @C 60 H 28 buckyball catcher host-guest complex. In our analysis, we also find that neglecting the implicit nuclear coordinate dependence arising from the charge density partitioning, as has been done in prior numerical treatments, leads to an unacceptable error in the MBD forces, with relative errors of ∼20% (on average) that can extend well beyond 100%.

The impact of aerosol composition on the particle to gas partitioning of reactive mercury.

PubMed

Rutter, Andrew P; Schauer, James J

2007-06-01

A laboratory system was developed to study the gas-particle partitioning of reactive mercury (RM) as a function of aerosol composition in synthetic atmospheric particulate matter. The collection of RM was achieved by filter- and sorbent-based methods. Analyses of the RM collected on the filters and sorbents were performed using thermal extraction combined with cold vapor atomic fluorescence spectroscopy (CVAFS), allowing direct measurement of the RM load on the substrates. Laboratory measurements of the gas-particle partitioning coefficients of RM to atmospheric aerosol particles revealed a strong dependence on aerosol composition, with partitioning coefficients that varied by orders of magnitude depending on the composition of the particles. Particles of sodium nitrate and the chlorides of potassium and sodium had high partitioning coefficients, shifting the RM partitioning toward the particle phase, while ammonium sulfate, levoglucosan, and adipic acid caused the RM to partition toward the gas phase and, therefore, had partitioning coefficients that were lower by orders of magnitude.

Local performance optimization for a class of redundant eight-degree-of-freedom manipulators

NASA Technical Reports Server (NTRS)

Williams, Robert L., II

1994-01-01

Local performance optimization for joint limit avoidance and manipulability maximization (singularity avoidance) is obtained by using the Jacobian matrix pseudoinverse and by projecting the gradient of an objective function into the Jacobian null space. Real-time redundancy optimization control is achieved for an eight-joint redundant manipulator having a three-axis spherical shoulder, a single elbow joint, and a four-axis spherical wrist. Symbolic solutions are used for both full-Jacobian and wrist-partitioned pseudoinverses, partitioned null-space projection matrices, and all objective function gradients. A kinematic limitation of this class of manipulators and the limitation's effect on redundancy resolution are discussed. Results obtained with graphical simulation are presented to demonstrate the effectiveness of local redundant manipulator performance optimization. Actual hardware experiments performed to verify the simulated results are also discussed. A major result is that the partitioned solution is desirable because of low computation requirements. The partitioned solution is suboptimal compared with the full solution because translational and rotational terms are optimized separately; however, the results show that the difference is not significant. Singularity analysis reveals that no algorithmic singularities exist for the partitioned solution. The partitioned and full solutions share the same physical manipulator singular conditions. When compared with the full solution, the partitioned solution is shown to be ill-conditioned in smaller neighborhoods of the shared singularities.

Brain Network Regional Synchrony Analysis in Deafness

PubMed Central

Xu, Lei; Liang, Mao-Jin

2018-01-01

Deafness, the most common auditory disease, has greatly affected people for a long time. The major treatment for deafness is cochlear implantation (CI). However, till today, there is still a lack of objective and precise indicator serving as evaluation of the effectiveness of the cochlear implantation. The goal of this EEG-based study is to effectively distinguish CI children from those prelingual deafened children without cochlear implantation. The proposed method is based on the functional connectivity analysis, which focuses on the brain network regional synchrony. Specifically, we compute the functional connectivity between each channel pair first. Then, we quantify the brain network synchrony among regions of interests (ROIs), where both intraregional synchrony and interregional synchrony are computed. And finally the synchrony values are concatenated to form the feature vector for the SVM classifier. What is more, we develop a new ROI partition method of 128-channel EEG recording system. That is, both the existing ROI partition method and the proposed ROI partition method are used in the experiments. Compared with the existing EEG signal classification methods, our proposed method has achieved significant improvements as large as 87.20% and 86.30% when the existing ROI partition method and the proposed ROI partition method are used, respectively. It further demonstrates that the new ROI partition method is comparable to the existing ROI partition method. PMID:29854776

Acoustic structures in the alarm calls of Gunnison's prairie dogs.

PubMed

Slobodchikoff, C N; Placer, J

2006-05-01

Acoustic structures of sound in Gunnison's prairie dog alarm calls are described, showing how these acoustic structures may encode information about three different predator species (red-tailed hawk-Buteo jamaicensis; domestic dog-Canis familaris; and coyote-Canis latrans). By dividing each alarm call into 25 equal-sized partitions and using resonant frequencies within each partition, commonly occurring acoustic structures were identified as components of alarm calls for the three predators. Although most of the acoustic structures appeared in alarm calls elicited by all three predator species, the frequency of occurrence of these acoustic structures varied among the alarm calls for the different predators, suggesting that these structures encode identifying information for each of the predators. A classification analysis of alarm calls elicited by each of the three predators showed that acoustic structures could correctly classify 67% of the calls elicited by domestic dogs, 73% of the calls elicited by coyotes, and 99% of the calls elicited by red-tailed hawks. The different distributions of acoustic structures associated with alarm calls for the three predator species suggest a duality of function, one of the design elements of language listed by Hockett [in Animal Sounds and Communication, edited by W. E. Lanyon and W. N. Tavolga (American Institute of Biological Sciences, Washington, DC, 1960), pp. 392-430].

Use of fast neutrons for assessing sarcopenia by measuring body phosphorus: relevance to health and quality of life of the elderly

NASA Astrophysics Data System (ADS)

Kehayias, Joseph J.; Zhuang, Hong; Doherty, Patricia L.

1997-02-01

Sarcopenia, defined as the loss of skeletal muscle with age, may lead to frailty, fractures due to falls, and reduced immunity to disease. By understanding the causes of muscle loss with age we will be able to develop ways of maintaining functional capacity and quality of life for the elderly. Elemental Partition Analysis (EPA) is a new approach to body composition assessment. A major element of the body is measured and then, by means of other measurements, is partitioned to the contributing body compartments. We developed a model for measuring total body muscle by applying the EPA method to total body phosphorus (TBP). We measure TBP by in vivo fast neutron activation analysis using the reaction 31P(n,(alpha) )28Al. The main contributors to TBP are bone and skeletal muscle. Adipose tissue and the liver contribute less than 3 percent. We use dual-energy x-ray absorptiometry (DXA) to evaluate the contribution of bone to TBP. COrrections are applied for the small contributions of the liver and adipose tissue to TBP to derive muscle phosphorus. The technique requires high precision measurements for both TBP and DXA. The total body radiation exposure for measuring human subjects is 0.30 mSv.

Topological strings on singular elliptic Calabi-Yau 3-folds and minimal 6d SCFTs

NASA Astrophysics Data System (ADS)

Del Zotto, Michele; Gu, Jie; Huang, Min-xin; Kashani-Poor, Amir-Kian; Klemm, Albrecht; Lockhart, Guglielmo

2018-03-01

We apply the modular approach to computing the topological string partition function on non-compact elliptically fibered Calabi-Yau 3-folds with higher Kodaira singularities in the fiber. The approach consists in making an ansatz for the partition function at given base degree, exact in all fiber classes to arbitrary order and to all genus, in terms of a rational function of weak Jacobi forms. Our results yield, at given base degree, the elliptic genus of the corresponding non-critical 6d string, and thus the associated BPS invariants of the 6d theory. The required elliptic indices are determined from the chiral anomaly 4-form of the 2d worldsheet theories, or the 8-form of the corresponding 6d theories, and completely fix the holomorphic anomaly equation constraining the partition function. We introduce subrings of the known rings of Weyl invariant Jacobi forms which are adapted to the additional symmetries of the partition function, making its computation feasible to low base wrapping number. In contradistinction to the case of simpler singularities, generic vanishing conditions on BPS numbers are no longer sufficient to fix the modular ansatz at arbitrary base wrapping degree. We show that to low degree, imposing exact vanishing conditions does suffice, and conjecture this to be the case generally.

Comparison of modeling approaches for carbon partitioning: Impact on estimates of global net primary production and equilibrium biomass of woody vegetation from MODIS GPP

Treesearch

Takeshi Ise; Creighton M. Litton; Christian P. Giardina; Akihiko Ito

2010-01-01

Partitioning of gross primary production (GPP) to aboveground versus belowground, to growth versus respiration, and to short versus long�]lived tissues exerts a strong influence on ecosystem structure and function, with potentially large implications for the global carbon budget. A recent meta-analysis of forest ecosystems suggests that carbon partitioning...

Evaluation of Pharmacokinetic Assumptions Using a 443 ...

EPA Pesticide Factsheets

With the increasing availability of high-throughput and in vitro data for untested chemicals, there is a need for pharmacokinetic (PK) models for in vitro to in vivo extrapolation (IVIVE). Though some PBPK models have been created for individual compounds using in vivo data, we are now able to rapidly parameterize generic PBPK models using in vitro data to allow IVIVE for chemicals tested for bioactivity via high-throughput screening. However, these new models are expected to have limited accuracy due to their simplicity and generalization of assumptions. We evaluated the assumptions and performance of a generic PBPK model (R package “httk”) parameterized by a library of in vitro PK data for 443 chemicals. We evaluate and calibrate Schmitt’s method by comparing the predicted volume of distribution (Vd) and tissue partition coefficients to in vivo measurements. The partition coefficients are initially over predicted, likely due to overestimation of partitioning into phospholipids in tissues and the lack of lipid partitioning in the in vitro measurements of the fraction unbound in plasma. Correcting for phospholipids and plasma binding improved the predictive ability (R2 to 0.52 for partition coefficients and 0.32 for Vd). We lacked enough data to evaluate the accuracy of changing the model structure to include tissue blood volumes and/or separate compartments for richly/poorly perfused tissues, therefore we evaluated the impact of these changes on model

Non-additive non-interacting kinetic energy of rare gas dimers

NASA Astrophysics Data System (ADS)

Jiang, Kaili; Nafziger, Jonathan; Wasserman, Adam

2018-03-01

Approximations of the non-additive non-interacting kinetic energy (NAKE) as an explicit functional of the density are the basis of several electronic structure methods that provide improved computational efficiency over standard Kohn-Sham calculations. However, within most fragment-based formalisms, there is no unique exact NAKE, making it difficult to develop general, robust approximations for it. When adjustments are made to the embedding formalisms to guarantee uniqueness, approximate functionals may be more meaningfully compared to the exact unique NAKE. We use numerically accurate inversions to study the exact NAKE of several rare-gas dimers within partition density functional theory, a method that provides the uniqueness for the exact NAKE. We find that the NAKE decreases nearly exponentially with atomic separation for the rare-gas dimers. We compute the logarithmic derivative of the NAKE with respect to the bond length for our numerically accurate inversions as well as for several approximate NAKE functionals. We show that standard approximate NAKE functionals do not reproduce the correct behavior for this logarithmic derivative and propose two new NAKE functionals that do. The first of these is based on a re-parametrization of a conjoint Perdew-Burke-Ernzerhof (PBE) functional. The second is a simple, physically motivated non-decomposable NAKE functional that matches the asymptotic decay constant without fitting.

A Method of Correcting for Tilt From Horizontal in Downwelling Shortwave Irradiance Measurements on Moving Platforms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Long, Charles N.; Bucholtz, Anthony; Jonsson, Haf

2010-04-14

Significant errors occur in downwelling shortwave irradiance measurements made on moving platforms due to tilt from horizontal because, when the sun is not completely blocked by overhead cloud, the downwelling shortwave irradiance has a prominent directional component from the direct sun. A-priori knowledge of the partitioning between the direct and diffuse components of the total shortwave irradiance is needed to properly apply a correction for tilt. This partitioning information can be adequately provided using a newly available commercial radiometer that produces reasonable measurements of the total and diffuse shortwave irradiance, and by subtraction the direct shortwave irradiance, with no movingmore » parts and regardless of azimuthal orientation. We have developed methodologies for determining the constant pitch and roll offsets of the radiometers for aircraft applications, and for applying a tilt correction to the total shortwave irradiance data. Results suggest that the methodology is for tilt up to +/-10°, with 90% of the data corrected to within 10 Wm-2 at least for clear-sky data. Without a proper tilt correction, even data limited to 5° of tilt as is typical current practice still exhibits large errors, greater than 100 Wm-2 in some cases. Given the low cost, low weight, and low power consumption of the SPN1 total and diffuse radiometer, opportunities previously excluded for moving platform measurements such as small Unmanned Aerial Vehicles and solar powered buoys now become feasible using our methodology. The increase in measurement accuracy is important, given current concerns over long-term climate variability and change especially over the 70% of the Earth’s surface covered by ocean where long-term records of these measurements are sorely needed and must be made on ships and buoys.« less

A mass-balanced definition of corrected retention volume in gas chromatography.

PubMed

Kurganov, A

2007-05-25

The mass balance equation of a chromatographic system using a compressible moving phase has been compiled for mass flow of the mobile phase instead of traditional volumetric flow allowing solution of the equation in an analytical form. The relation obtained correlates retention volume measured under ambient conditions with the partition coefficient of the solute. Compared to the relation in the ideal chromatographic system the equation derived contains an additional correction term accounting for the compressibility of the moving phase. When the retention volume is measured under the mean column pressure and column temperature the correction term is reduced to unit and the relation is simplified to those known for the ideal system. This volume according to International Union of Pure and Applied Chemistry (IUPAC) is called the corrected retention volume.

Task partitioning in a robot swarm: object retrieval as a sequence of subtasks with direct object transfer.

PubMed

Pini, Giovanni; Brutschy, Arne; Scheidler, Alexander; Dorigo, Marco; Birattari, Mauro

2014-01-01

We study task partitioning in the context of swarm robotics. Task partitioning is the decomposition of a task into subtasks that can be tackled by different workers. We focus on the case in which a task is partitioned into a sequence of subtasks that must be executed in a certain order. This implies that the subtasks must interface with each other, and that the output of a subtask is used as input for the subtask that follows. A distinction can be made between task partitioning with direct transfer and with indirect transfer. We focus our study on the first case: The output of a subtask is directly transferred from an individual working on that subtask to an individual working on the subtask that follows. As a test bed for our study, we use a swarm of robots performing foraging. The robots have to harvest objects from a source, situated in an unknown location, and transport them to a home location. When a robot finds the source, it memorizes its position and uses dead reckoning to return there. Dead reckoning is appealing in robotics, since it is a cheap localization method and it does not require any additional external infrastructure. However, dead reckoning leads to errors that grow in time if not corrected periodically. We compare a foraging strategy that does not make use of task partitioning with one that does. We show that cooperation through task partitioning can be used to limit the effect of dead reckoning errors. This results in improved capability of locating the object source and in increased performance of the swarm. We use the implemented system as a test bed to study benefits and costs of task partitioning with direct transfer. We implement the system with real robots, demonstrating the feasibility of our approach in a foraging scenario.

Exact deconstruction of the 6D (2,0) theory

NASA Astrophysics Data System (ADS)

Hayling, J.; Papageorgakis, C.; Pomoni, E.; Rodríguez-Gómez, D.

2017-06-01

The dimensional-deconstruction prescription of Arkani-Hamed, Cohen, Kaplan, Karch and Motl provides a mechanism for recovering the A-type (2,0) theories on T 2, starting from a four-dimensional N=2 circular-quiver theory. We put this conjecture to the test using two exact-counting arguments: in the decompactification limit, we compare the Higgs-branch Hilbert series of the 4D N=2 quiver to the "half-BPS" limit of the (2,0) superconformal index. We also compare the full partition function for the 4D quiver on S 4 to the (2,0) partition function on S 4 × T 2. In both cases we find exact agreement. The partition function calculation sets up a dictionary between exact results in 4D and 6D.

Partition functions with spin in AdS2 via quasinormal mode methods

DOE PAGES

Keeler, Cynthia; Lisbão, Pedro; Ng, Gim Seng

2016-10-12

We extend the results of [1], computing one loop partition functions for massive fields with spin half in AdS 2 using the quasinormal mode method proposed by Denef, Hartnoll, and Sachdev [2]. We find the finite representations of SO(2,1) for spin zero and spin half, consisting of a highest weight state |hi and descendants with non-unitary values of h. These finite representations capture the poles and zeroes of the one loop determinants. Together with the asymptotic behavior of the partition functions (which can be easily computed using a large mass heat kernel expansion), these are sufficient to determine the fullmore » answer for the one loop determinants. We also discuss extensions to higher dimensional AdS 2n and higher spins.« less

Critical assessment of digital PCR for the detection and quantification of genetically modified organisms.

PubMed

Demeke, Tigst; Dobnik, David

2018-07-01

The number of genetically modified organisms (GMOs) on the market is steadily increasing. Because of regulation of cultivation and trade of GMOs in several countries, there is pressure for their accurate detection and quantification. Today, DNA-based approaches are more popular for this purpose than protein-based methods, and real-time quantitative PCR (qPCR) is still the gold standard in GMO analytics. However, digital PCR (dPCR) offers several advantages over qPCR, making this new technique appealing also for GMO analysis. This critical review focuses on the use of dPCR for the purpose of GMO quantification and addresses parameters which are important for achieving accurate and reliable results, such as the quality and purity of DNA and reaction optimization. Three critical factors are explored and discussed in more depth: correct classification of partitions as positive, correctly determined partition volume, and dilution factor. This review could serve as a guide for all laboratories implementing dPCR. Most of the parameters discussed are applicable to fields other than purely GMO testing. Graphical abstract There are generally three different options for absolute quantification of genetically modified organisms (GMOs) using digital PCR: droplet- or chamber-based and droplets in chambers. All have in common the distribution of reaction mixture into several partitions, which are all subjected to PCR and scored at the end-point as positive or negative. Based on these results GMO content can be calculated.

Metal/Silicate Partitioning at High Pressures and Temperatures

NASA Technical Reports Server (NTRS)

Shofner, G.; Campbell, A.; Danielson, L.; Righter, K.; Rahman, Z.

2010-01-01

The behavior of siderophile elements during metal-silicate segregation, and their resulting distributions provide insight into core formation processes. Determination of partition coefficients allows the calculation of element distributions that can be compared to established values of element abundances in the silicate (mantle) and metallic (core) portions of the Earth. Moderately siderophile elements, including W, are particularly useful in constraining core formation conditions because they are sensitive to variations in T, P, oxygen fugacity (fO2), and silicate composition. To constrain the effect of pressure on W metal/silicate partitioning, we performed experiments at high pressures and temperatures using a multi anvil press (MAP) at NASA Johnson Space Center and laser-heated diamond anvil cells (LHDAC) at the University of Maryland. Starting materials consisted of natural peridotite mixed with Fe and W metals. Pressure conditions in the MAP experiments ranged from 10 to 16 GPa at 2400 K. Pressures in the LHDAC experiments ranged from 26 to 58 GPa, and peak temperatures ranged up to 5000 K. LHDAC experimental run products were sectioned by focused ion beam (FIB) at NASA JSC. Run products were analyzed by electron microprobe using wavelength dispersive spectroscopy. Liquid metal/liquid silicate partition coefficients for W were calculated from element abundances determined by microprobe analyses, and corrected to a common fO2 condition of IW-2 assuming +4 valence for W. Within analytical uncertainties, W partitioning shows a flat trend with increasing pressure from 10 to 16 GPa. At higher pressures, W becomes more siderophile, with an increase in partition coefficient of approximately 0.5 log units.

Practical deviations from Henry`s law for water/air partitioning of volatile organic compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schabron, J.F.; Rovani, J.F. Jr.

A study was conducted to define parameters relating to the use of a down hole submersible photoionization detector (PID) probe to measure volatile organic compounds (VOCs) in an artificial headspace. The partitioning of toluene and trichloroethylene between water and air was studied as a function of analyte concentration and water temperature. The Henry`s law constant governing this partitioning represents an ideal condition at infinite dilution for a particular temperature. The results show that in practice. this partitioning is far from ideal. Conditions resulting in apparent, practical deviations from Henry`s law include temperature and VOC concentration. Thus, a single value ofmore » Henry`s law constant for a particular VOC such as toluene can provide only an approximation of concentration in the field. Detector response in saturated humidity environments as a function of water temperature and analyte concentration was studied also.« less

Dimerization controls the lipid raft partitioning of uPAR/CD87 and regulates its biological functions

PubMed Central

Cunningham, Orla; Andolfo, Annapaola; Santovito, Maria Lisa; Iuzzolino, Lucia; Blasi, Francesco; Sidenius, Nicolai

2003-01-01

The urokinase-type plasminogen activator receptor (uPAR/CD87) is a glycosylphosphatidylinositol-anchored membrane protein with multiple functions in extracellular proteolysis, cell adhesion, cell migration and proliferation. We now report that cell surface uPAR dimerizes and that dimeric uPAR partitions preferentially to detergent-resistant lipid rafts. Dimerization of uPAR did not require raft partitioning as the lowering of membrane cholesterol failed to reduce dimerization and as a transmembrane uPAR chimera, which does not partition to lipid rafts, also dimerized efficiently. While uPA bound to uPAR independently of its membrane localization and dimerization status, uPA-induced uPAR cleavage was strongly accelerated in lipid rafts. In contrast to uPA, the binding of Vn occurred preferentially to raft- associated dimeric uPAR and was completely blocked by cholesterol depletion. PMID:14609946

Worldsheet instantons and the amplitude for string pair production in an external field as a WKB exact functional integral

NASA Astrophysics Data System (ADS)

Gordon, James; Semenoff, Gordon W.

2018-05-01

We revisit the problem of charged string pair creation in a constant external electric field. The string states are massive and creation of pairs from the vacuum is a tunnelling process, analogous to the Schwinger process where charged particle-anti-particle pairs are created by an electric field. We find the instantons in the worldsheet sigma model which are responsible for the tunnelling events. We evaluate the sigma model partition function in the multi-instanton sector in the WKB approximation which keeps the classical action and integrates the quadratic fluctuations about the solution. We find that the summation of the result over all multi-instanton sectors reproduces the known amplitude. This suggests that corrections to the WKB limit must cancel. To show that they indeed cancel, we identify a fermionic symmetry of the sigma model which occurs in the instanton sectors and which is associated with collective coordinates. We demonstrate that the action is symmetric and that the interaction action is an exact form. These conditions are sufficient for localization of the worldsheet functional integral onto its WKB limit.

The 230Th correction is the 1st priority for accurate dates of young zircons: U/Th partitioning experiments and measurements

NASA Astrophysics Data System (ADS)

Krawczynski, M.; McLean, N.

2017-12-01

One of the most accurate and useful ways of determining the age of rocks that formed more than about 500,000 years ago is uranium-lead (U-Pb) geochronology. Earth scientists use U-Pb geochronology to put together the geologic history of entire regions and of specific events, like the mass extinction of all non-avian dinosaurs about 66 million years ago or the catastrophic eruptions of supervolcanoes like the one currently centered at Yellowstone. The mineral zircon is often utilized because it is abundant, durable, and readily incorporates uranium into its crystal structure. But it excludes thorium, whose isotope 230Th is part of the naturally occurring isotopic decay chain from 238U to 206Pb. Calculating a date from the relative abundances of 206Pb and 238U therefore requires a correction for the missing 230Th. Existing experimental and observational constraints on the way U and Th behave when zircon crystallizes from a melt are not known precisely enough, and thus currently the uncertainty in dates introduced by they `Th correction' is one of the largest sources of systematic error in determining dates. Here we present preliminary results on our study of actinide partitioning between zircon and melt. Experiments have been conducted to grow zircon from melts doped with U and Th that mimic natural magmas at a range of temperatures, and compositions. Synthetic zircons are separated from their coexisting glass and using high precision and high-spatial-resolution techniques, the abundance and distribution of U and Th in each phase is determined. These preliminary experiments are the beginning of a study that will result in precise determination of the zircon/melt uranium and thorium partition coefficients under a wide variety of naturally occurring conditions. This data will be fit to a multidimensional surface using maximum likelihood regression techniques, so that the ratio of partition coefficients can be calculated for any set of known parameters. The results of this study will reduce the largest source of uncertainty in dating young zircons and improve the accuracy of U-Pb dates, improving our ability to tell time during geologic processes. The attainment of more accurate timing of the geologic timescale is important to geologists of all disciplines, from paleontology to planetary cosmochemistry to geobiology.

25 CFR 161.707 - When will BIA impound unauthorized livestock or other property?

Code of Federal Regulations, 2013 CFR

2013-04-01

... WATER NAVAJO PARTITIONED LANDS GRAZING PERMITS Trespass Actions § 161.707 When will BIA impound... livestock or other property refuses to accept delivery of a written notice of trespass and the unauthorized... after 5 days of providing notice of impoundment if the trespasser failed to correct the trespass. ...

25 CFR 161.708 - How are trespassers notified of impoundments?

Code of Federal Regulations, 2013 CFR

2013-04-01

... PARTITIONED LANDS GRAZING PERMITS Trespass Actions § 161.708 How are trespassers notified of impoundments? (a) If the trespass is not corrected in the time specified in the initial trespass notice, BIA will send... published in the local newspaper nearest to the Indian agricultural lands where the trespass is occurring...

25 CFR 161.708 - How are trespassers notified of impoundments?

Code of Federal Regulations, 2011 CFR

2011-04-01

... PARTITIONED LANDS GRAZING PERMITS Trespass Actions § 161.708 How are trespassers notified of impoundments? (a) If the trespass is not corrected in the time specified in the initial trespass notice, BIA will send... published in the local newspaper nearest to the Indian agricultural lands where the trespass is occurring...

25 CFR 161.708 - How are trespassers notified of impoundments?

Code of Federal Regulations, 2014 CFR

2014-04-01

... PARTITIONED LANDS GRAZING PERMITS Trespass Actions § 161.708 How are trespassers notified of impoundments? (a) If the trespass is not corrected in the time specified in the initial trespass notice, BIA will send... published in the local newspaper nearest to the Indian agricultural lands where the trespass is occurring...

25 CFR 161.708 - How are trespassers notified of impoundments?

Code of Federal Regulations, 2010 CFR

2010-04-01

... PARTITIONED LANDS GRAZING PERMITS Trespass Actions § 161.708 How are trespassers notified of impoundments? (a) If the trespass is not corrected in the time specified in the initial trespass notice, BIA will send... published in the local newspaper nearest to the Indian agricultural lands where the trespass is occurring...

25 CFR 161.707 - When will BIA impound unauthorized livestock or other property?

Code of Federal Regulations, 2010 CFR

2010-04-01

... WATER NAVAJO PARTITIONED LANDS GRAZING PERMITS Trespass Actions § 161.707 When will BIA impound... livestock or other property refuses to accept delivery of a written notice of trespass and the unauthorized... after 5 days of providing notice of impoundment if the trespasser failed to correct the trespass. ...

25 CFR 161.707 - When will BIA impound unauthorized livestock or other property?

Code of Federal Regulations, 2014 CFR

2014-04-01

... WATER NAVAJO PARTITIONED LANDS GRAZING PERMITS Trespass Actions § 161.707 When will BIA impound... livestock or other property refuses to accept delivery of a written notice of trespass and the unauthorized... after 5 days of providing notice of impoundment if the trespasser failed to correct the trespass. ...

25 CFR 161.708 - How are trespassers notified of impoundments?

Code of Federal Regulations, 2012 CFR

2012-04-01

... PARTITIONED LANDS GRAZING PERMITS Trespass Actions § 161.708 How are trespassers notified of impoundments? (a) If the trespass is not corrected in the time specified in the initial trespass notice, BIA will send... published in the local newspaper nearest to the Indian agricultural lands where the trespass is occurring...

25 CFR 161.707 - When will BIA impound unauthorized livestock or other property?

Code of Federal Regulations, 2012 CFR

2012-04-01

... WATER NAVAJO PARTITIONED LANDS GRAZING PERMITS Trespass Actions § 161.707 When will BIA impound... livestock or other property refuses to accept delivery of a written notice of trespass and the unauthorized... after 5 days of providing notice of impoundment if the trespasser failed to correct the trespass. ...

25 CFR 161.707 - When will BIA impound unauthorized livestock or other property?

Code of Federal Regulations, 2011 CFR

2011-04-01

... WATER NAVAJO PARTITIONED LANDS GRAZING PERMITS Trespass Actions § 161.707 When will BIA impound... livestock or other property refuses to accept delivery of a written notice of trespass and the unauthorized... after 5 days of providing notice of impoundment if the trespasser failed to correct the trespass. ...

Thermodynamic limit of random partitions and dispersionless Toda hierarchy

NASA Astrophysics Data System (ADS)

Takasaki, Kanehisa; Nakatsu, Toshio

2012-01-01

We study the thermodynamic limit of random partition models for the instanton sum of 4D and 5D supersymmetric U(1) gauge theories deformed by some physical observables. The physical observables correspond to external potentials in the statistical model. The partition function is reformulated in terms of the density function of Maya diagrams. The thermodynamic limit is governed by a limit shape of Young diagrams associated with dominant terms in the partition function. The limit shape is characterized by a variational problem, which is further converted to a scalar-valued Riemann-Hilbert problem. This Riemann-Hilbert problem is solved with the aid of a complex curve, which may be thought of as the Seiberg-Witten curve of the deformed U(1) gauge theory. This solution of the Riemann-Hilbert problem is identified with a special solution of the dispersionless Toda hierarchy that satisfies a pair of generalized string equations. The generalized string equations for the 5D gauge theory are shown to be related to hidden symmetries of the statistical model. The prepotential and the Seiberg-Witten differential are also considered.

Rapid determination of trace copper in animal feed based on micro-plate colorimetric reaction and statistical partitioning correction.

PubMed

Niu, Yiming; Wang, Jiayi; Zhang, Chi; Chen, Yiqiang

2017-04-15

The objective of this study was to develop a micro-plate based colorimetric assay for rapid and high-throughput detection of copper in animal feed. Copper ion in animal feed was extracted by trichloroacetic acid solution and reduced to cuprous ion by hydroxylamine. The cuprous ion can chelate with 2,2'-bicinchoninic acid to form a Cu-BCA complex which was detected with high sensitivity by micro-plate reader at 354nm. The whole assay procedure can be completed within 20min. To eliminate matrix interference, a statistical partitioning correction approach was proposed, which makes the detection of copper in complex samples possible. The limit of detection was 0.035μg/mL and the detection range was 0.1-10μg/mL of copper in buffer solution. Actual sample analysis indicated that this colorimetric assay produced results consistent with atomic absorption spectrometry analysis. These results demonstrated that the developed assay can be used for rapid determination of copper in animal feed. Copyright © 2016 Elsevier Ltd. All rights reserved.

Thermodynamics of atomic and ionized hydrogen: analytical results versus equation-of-state tables and Monte Carlo data.

PubMed

Alastuey, A; Ballenegger, V

2012-12-01

We compute thermodynamical properties of a low-density hydrogen gas within the physical picture, in which the system is described as a quantum electron-proton plasma interacting via the Coulomb potential. Our calculations are done using the exact scaled low-temperature (SLT) expansion, which provides a rigorous extension of the well-known virial expansion-valid in the fully ionized phase-into the Saha regime where the system is partially or fully recombined into hydrogen atoms. After recalling the SLT expansion of the pressure [A. Alastuey et al., J. Stat. Phys. 130, 1119 (2008)], we obtain the SLT expansions of the chemical potential and of the internal energy, up to order exp(-|E_{H}|/kT) included (E_{H}≃-13.6 eV). Those truncated expansions describe the first five nonideal corrections to the ideal Saha law. They account exactly, up to the considered order, for all effects of interactions and thermal excitations, including the formation of bound states (atom H, ions H^{-} and H_{2}^{+}, molecule H_{2},⋯) and atom-charge and atom-atom interactions. Among the five leading corrections, three are easy to evaluate, while the remaining ones involve well-defined internal partition functions for the molecule H_{2} and ions H^{-} and H_{2}^{+}, for which no closed-form analytical formula exist currently. We provide accurate low-temperature approximations for those partition functions by using known values of rotational and vibrational energies. We compare then the predictions of the SLT expansion, for the pressure and the internal energy, with, on the one hand, the equation-of-state tables obtained within the opacity program at Livermore (OPAL) and, on the other hand, data of path integral quantum Monte Carlo (PIMC) simulations. In general, a good agreement is found. At low densities, the simple analytical SLT formulas reproduce the values of the OPAL tables up to the last digit in a large range of temperatures, while at higher densities (ρ∼10^{-2} g/cm^{3}), some discrepancies among the SLT, OPAL, and PIMC results are observed.

Monochromatic Transmittance/Radiance Computations

DTIC Science & Technology

1974-12-31

In the infrared region, these tran- sitions are normally between various vibration -rotation states. There are usually a large number of possible...energy level of the transition, and Q (e,m.) and Q (0,m.) are respectively the ratio of the vibrational and rotational partition function at...values used are listed in Table 2 (Ref. 2). For source conditions, the vibrational partition function cannot be ignored and has been calculated 4

Phase diagram of q-deformed Yang-Mills theory on S 2 at non-zero θ-angle

NASA Astrophysics Data System (ADS)

Okuyama, Kazumi

2018-04-01

We study the phase diagram of q-deformed Yang-Mills theory on S 2 at non-zero θ-angle using the exact partition function at finite N . By evaluating the exact partition function numerically, we find evidence for the existence of a series of phase transitions at non-zero θ-angle as conjectured in [hep-th/0509004

GPS/INS integration by functional partitioning

NASA Astrophysics Data System (ADS)

Diesel, John W.

It is shown that a GPS/INS system integrated by functional partitioning can satisfy all of the RTCA navigation requirements and goals. This is accomplished by accurately calibrating the INS using GPS after the inertial instruments are thermally stabilized and by exploiting the very slow subsequent error growth in the INS information. In this way, autonomous integrity monitoring can be achieved using only existing or presently planned systems.

Salt attack in parking garage in block of flats

NASA Astrophysics Data System (ADS)

Beran, Pavel; Frankeová, Dita; Pavlík, Zbyšek

2017-07-01

In recent years many new block of flats with parking garages placed inside the buildings were constructed. This tendency brings beyond question benefits for residents and also for city planning, but it requires new design and structural approaches and advanced material and construction solutions. The analysis of plaster damage on partition wall in parking garage in one of these buildings is presented in the paper. The damage of studied plaster is caused by the salts which are transported together with snow on cars undercarriage into garage area during winter. The snow melts and water with dissolved salts is transported by the capillary suction from concrete floor into the rendered partition wall. Based on the interior temperature, adsorbed water with dissolved chlorides evaporates and from the over saturated pore solution are formed salt crystals that damages the surface plaster layers. This damage would not occur if the partition wall was correctly isolated from the floor finish layer in the parking garage.

Magnetic BiMn-α phase synthesis prediction: First-principles calculation, thermodynamic modeling and nonequilibrium chemical partitioning

DOE PAGES

Zhou, S. H.; Liu, C.; Yao, Y. X.; ...

2016-04-29

BiMn-α is promising permanent magnet. Due to its peritectic formation feature, there is a synthetic challenge to produce single BiMn-α phase. The objective of this study is to assess driving force for crystalline phase pathways under far-from-equilibrium conditions. First-principles calculations with Hubbard U correction are performed to provide a robust description of the thermodynamic behavior. The energetics associated with various degrees of the chemical partitioning are quantified to predict temperature, magnetic field, and time dependence of the phase selection. By assessing the phase transformation under the influence of the chemical partitioning, temperatures, and cooling rate from our calculations, we suggestmore » that it is possible to synthesize the magnetic BiMn-α compound in a congruent manner by rapid solidification. The external magnetic field enhances the stability of the BiMn-α phase. In conclusion, the compositions of the initial compounds from these highly driven liquids can be far from equilibrium.« less

STRUCTURAL DYNAMICS OF METAL PARTITIONING TO MINERAL SURFACES

EPA Science Inventory

The conceptual understanding of surface complexation reactions that control trace element partitioning to mineral surfaces is limited by the assumption that the solid reactant possesses a finite, time-invariant population of surface functional groups. This assumption has limited...

High-temperature asymptotics of supersymmetric partition functions

DOE PAGES

Ardehali, Arash Arabi

2016-07-05

We study the supersymmetric partition function of 4d supersymmetric gauge theories with a U(1) R-symmetry on Euclidean S 3 × S β 1, with S 3 the unit-radius squashed three-sphere, and β the circumference of the circle. For superconformal theories, this partition function coincides (up to a Casimir energy factor) with the 4d superconformal index. The partition function can be computed exactly using the supersymmetric localization of the gauge theory path-integral. It takes the form of an elliptic hypergeometric integral, which may be viewed as a matrix-integral over the moduli space of the holonomies of the gauge fields around Smore » β 1. At high temperatures (β → 0, corresponding to the hyperbolic limit of the elliptic hypergeometric integral) we obtain from the matrix-integral a quantum effective potential for the holonomies. The effective potential is proportional to the temperature. Therefore the high-temperature limit further localizes the matrix-integral to the locus of the minima of the potential. If the effective potential is positive semi-definite, the leading high-temperature asymptotics of the partition function is given by the formula of Di Pietro and Komargodski, and the subleading asymptotics is connected to the Coulomb branch dynamics on R 3 × S 1. In theories where the effective potential is not positive semi-definite, the Di Pietro-Komargodski formula needs to be modified. In particular, this modification occurs in the SU(2) theory of Intriligator-Seiberg-Shenker, and the SO(N) theory of Brodie-Cho-Intriligator, both believed to exhibit “misleading” anomaly matchings, and both believed to yield interacting superconformal field theories with c < a. Lastly, two new simple tests for dualities between 4d supersymmetric gauge theories emerge as byproducts of our analysis.« less

AGT/ℤ2

NASA Astrophysics Data System (ADS)

Le Floch, Bruno; Turiaci, Gustavo J.

2017-12-01

We relate Liouville/Toda CFT correlators on Riemann surfaces with boundaries and cross-cap states to supersymmetric observables in four-dimensional N=2 gauge theories. Our construction naturally involves four-dimensional theories with fields defined on different ℤ2 quotients of the sphere (hemisphere and projective space) but nevertheless interacting with each other. The six-dimensional origin is a ℤ2 quotient of the setup giving rise to the usual AGT correspondence. To test the correspondence, we work out the ℝℙ4 partition function of four-dimensional N=2 theories by combining a 3d lens space and a 4d hemisphere partition functions. The same technique reproduces known ℝℙ2 partition functions in a form that lets us easily check two-dimensional Seiberg-like dualities on this nonorientable space. As a bonus we work out boundary and cross-cap wavefunctions in Toda CFT.

Polynomial solution of quantum Grassmann matrices

NASA Astrophysics Data System (ADS)

Tierz, Miguel

2017-05-01

We study a model of quantum mechanical fermions with matrix-like index structure (with indices N and L) and quartic interactions, recently introduced by Anninos and Silva. We compute the partition function exactly with q-deformed orthogonal polynomials (Stieltjes-Wigert polynomials), for different values of L and arbitrary N. From the explicit evaluation of the thermal partition function, the energy levels and degeneracies are determined. For a given L, the number of states of different energy is quadratic in N, which implies an exponential degeneracy of the energy levels. We also show that at high-temperature we have a Gaussian matrix model, which implies a symmetry that swaps N and L, together with a Wick rotation of the spectral parameter. In this limit, we also write the partition function, for generic L and N, in terms of a single generalized Hermite polynomial.

Distinct Roles of Chromatin Insulator Proteins in Control of the Drosophila Bithorax Complex

PubMed Central

Savitsky, Mikhail; Kim, Maria; Kravchuk, Oksana; Schwartz, Yuri B.

2016-01-01

Chromatin insulators are remarkable regulatory elements that can bring distant genomic sites together and block unscheduled enhancer–promoter communications. Insulators act via associated insulator proteins of two classes: sequence-specific DNA binding factors and “bridging” proteins. The latter are required to mediate interactions between distant insulator elements. Chromatin insulators are critical for correct expression of complex loci; however, their mode of action is poorly understood. Here, we use the Drosophila bithorax complex as a model to investigate the roles of the bridging proteins Cp190 and Mod(mdg4). The bithorax complex consists of three evolutionarily conserved homeotic genes Ubx, abd-A, and Abd-B, which specify anterior–posterior identity of the last thoracic and all abdominal segments of the fly. Looking at effects of CTCF, mod(mdg4), and Cp190 mutations on expression of the bithorax complex genes, we provide the first functional evidence that Mod(mdg4) acts in concert with the DNA binding insulator protein CTCF. We find that Mod(mdg4) and Cp190 are not redundant and may have distinct functional properties. We, for the first time, demonstrate that Cp190 is critical for correct regulation of the bithorax complex and show that Cp190 is required at an exceptionally strong Fub insulator to partition the bithorax complex into two topological domains. PMID:26715665

Evaluation of Hierarchical Clustering Algorithms for Document Datasets

DTIC Science & Technology

2002-06-03

link, complete-link, and group average ( UPGMA )) and a new set of merging criteria derived from the six partitional criterion functions. Overall, we...used the single-link, complete-link, and UPGMA schemes, as well as, the various partitional criterion functions described in Section 3.1. The single-link...other (complete-link approach). The UPGMA scheme [16] (also known as group average) overcomes these problems by measuring the similarity of two clusters

A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space.

PubMed

Wu, Yao; Dai, Xiaodong; Huang, Niu; Zhao, Lifeng

2013-06-05

In force field parameter development using ab initio potential energy surfaces (PES) as target data, an important but often neglected matter is the lack of a weighting scheme with optimal discrimination power to fit the target data. Here, we developed a novel partition function-based weighting scheme, which not only fits the target potential energies exponentially like the general Boltzmann weighting method, but also reduces the effect of fitting errors leading to overfitting. The van der Waals (vdW) parameters of benzene and propane were reparameterized by using the new weighting scheme to fit the high-level ab initio PESs probed by a water molecule in global configurational space. The molecular simulation results indicate that the newly derived parameters are capable of reproducing experimental properties in a broader range of temperatures, which supports the partition function-based weighting scheme. Our simulation results also suggest that structural properties are more sensitive to vdW parameters than partial atomic charge parameters in these systems although the electrostatic interactions are still important in energetic properties. As no prerequisite conditions are required, the partition function-based weighting method may be applied in developing any types of force field parameters. Copyright © 2013 Wiley Periodicals, Inc.

Statistical Systems with Z

NASA Astrophysics Data System (ADS)

William, Peter

In this dissertation several two dimensional statistical systems exhibiting discrete Z(n) symmetries are studied. For this purpose a newly developed algorithm to compute the partition function of these models exactly is utilized. The zeros of the partition function are examined in order to obtain information about the observable quantities at the critical point. This occurs in the form of critical exponents of the order parameters which characterize phenomena at the critical point. The correlation length exponent is found to agree very well with those computed from strong coupling expansions for the mass gap and with Monte Carlo results. In Feynman's path integral formalism the partition function of a statistical system can be related to the vacuum expectation value of the time ordered product of the observable quantities of the corresponding field theoretic model. Hence a generalization of ordinary scale invariance in the form of conformal invariance is focussed upon. This principle is very suitably applicable, in the case of two dimensional statistical models undergoing second order phase transitions at criticality. The conformal anomaly specifies the universality class to which these models belong. From an evaluation of the partition function, the free energy at criticality is computed, to determine the conformal anomaly of these models. The conformal anomaly for all the models considered here are in good agreement with the predicted values.

Poincare recurrence theorem and the strong CP problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kalloniatis, Alex C.; Nedelko, Sergei N.; Bogoliubov Laboratory of Theoretical Physics, JINR, 141980 Dubna

2006-02-01

The existence in the physical QCD vacuum of nonzero gluon condensates, such as , requires dominance of gluon fields with finite mean action density. This naturally allows any real number value for the unit 'topological charge' q characterizing the fields approximating the gluon configurations which should dominate the QCD partition function. If q is an irrational number then the critical values of the {theta} parameter for which CP is spontaneously broken are dense in R, which provides for a mechanism of resolving the strong CP problem simultaneously with a correct implementation of U{sub A}(1) symmetry. We present anmore » explicit realization of this mechanism within a QCD motivated domain model. Some model independent arguments are given that suggest the relevance of this mechanism also to genuine QCD.« less

On the accuracy of the Padé-resummed master equation approach to dissipative quantum dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Hsing-Ta; Reichman, David R.; Berkelbach, Timothy C.

2016-04-21

Well-defined criteria are proposed for assessing the accuracy of quantum master equations whose memory functions are approximated by Padé resummation of the first two moments in the electronic coupling. These criteria partition the parameter space into distinct levels of expected accuracy, ranging from quantitatively accurate regimes to regions of parameter space where the approach is not expected to be applicable. Extensive comparison of Padé-resummed master equations with numerically exact results in the context of the spin–boson model demonstrates that the proposed criteria correctly demarcate the regions of parameter space where the Padé approximation is reliable. The applicability analysis we presentmore » is not confined to the specifics of the Hamiltonian under consideration and should provide guidelines for other classes of resummation techniques.« less

Many-body formalism for fermions: The partition function

NASA Astrophysics Data System (ADS)

Watson, D. K.

2017-09-01

The partition function, a fundamental tenet in statistical thermodynamics, contains in principle all thermodynamic information about a system. It encapsulates both microscopic information through the quantum energy levels and statistical information from the partitioning of the particles among the available energy levels. For identical particles, this statistical accounting is complicated by the symmetry requirements of the allowed quantum states. In particular, for Fermi systems, the enforcement of the Pauli principle is typically a numerically demanding task, responsible for much of the cost of the calculations. The interplay of these three elements—the structure of the many-body spectrum, the statistical partitioning of the N particles among the available levels, and the enforcement of the Pauli principle—drives the behavior of mesoscopic and macroscopic Fermi systems. In this paper, we develop an approach for the determination of the partition function, a numerically difficult task, for systems of strongly interacting identical fermions and apply it to a model system of harmonically confined, harmonically interacting fermions. This approach uses a recently introduced many-body method that is an extension of the symmetry-invariant perturbation method (SPT) originally developed for bosons. It uses group theory and graphical techniques to avoid the heavy computational demands of conventional many-body methods which typically scale exponentially with the number of particles. The SPT application of the Pauli principle is trivial to implement since it is done "on paper" by imposing restrictions on the normal-mode quantum numbers at first order in the perturbation. The method is applied through first order and represents an extension of the SPT method to excited states. Our method of determining the partition function and various thermodynamic quantities is accurate and efficient and has the potential to yield interesting insight into the role played by the Pauli principle and the influence of large degeneracies on the emergence of the thermodynamic behavior of large-N systems.

Reconstruction of a piecewise constant conductivity on a polygonal partition via shape optimization in EIT

NASA Astrophysics Data System (ADS)

Beretta, Elena; Micheletti, Stefano; Perotto, Simona; Santacesaria, Matteo

2018-01-01

In this paper, we develop a shape optimization-based algorithm for the electrical impedance tomography (EIT) problem of determining a piecewise constant conductivity on a polygonal partition from boundary measurements. The key tool is to use a distributed shape derivative of a suitable cost functional with respect to movements of the partition. Numerical simulations showing the robustness and accuracy of the method are presented for simulated test cases in two dimensions.

Partition of some key regulating services in terrestrial ecosystems: Meta-analysis and review.

PubMed

Viglizzo, E F; Jobbágy, E G; Ricard, M F; Paruelo, J M

2016-08-15

Our knowledge about the functional foundations of ecosystem service (ES) provision is still limited and more research is needed to elucidate key functional mechanisms. Using a simplified eco-hydrological scheme, in this work we analyzed how land-use decisions modify the partition of some essential regulatory ES by altering basic relationships between biomass stocks and water flows. A comprehensive meta-analysis and review was conducted based on global, regional and local data from peer-reviewed publications. We analyzed five datasets comprising 1348 studies and 3948 records on precipitation (PPT), aboveground biomass (AGB), AGB change, evapotranspiration (ET), water yield (WY), WY change, runoff (R) and infiltration (I). The conceptual framework was focused on ES that are associated with the ecological functions (e.g., intermediate ES) of ET, WY, R and I. ES included soil protection, carbon sequestration, local climate regulation, water-flow regulation and water recharge. To address the problem of data normality, the analysis included both parametric and non-parametric regression analysis. Results demonstrate that PPT is a first-order biophysical factor that controls ES release at the broader scales. At decreasing scales, ES are partitioned as result of PPT interactions with other biophysical and anthropogenic factors. At intermediate scales, land-use change interacts with PPT modifying ES partition as it the case of afforestation in dry regions, where ET and climate regulation may be enhanced at the expense of R and water-flow regulation. At smaller scales, site-specific conditions such as topography interact with PPT and AGB displaying different ES partition formats. The probable implications of future land-use and climate change on some key ES production and partition are discussed. Copyright © 2016 Elsevier B.V. All rights reserved.

A Locally Optimal Algorithm for Estimating a Generating Partition from an Observed Time Series and Its Application to Anomaly Detection.

PubMed

Ghalyan, Najah F; Miller, David J; Ray, Asok

2018-06-12

Estimation of a generating partition is critical for symbolization of measurements from discrete-time dynamical systems, where a sequence of symbols from a (finite-cardinality) alphabet may uniquely specify the underlying time series. Such symbolization is useful for computing measures (e.g., Kolmogorov-Sinai entropy) to identify or characterize the (possibly unknown) dynamical system. It is also useful for time series classification and anomaly detection. The seminal work of Hirata, Judd, and Kilminster (2004) derives a novel objective function, akin to a clustering objective, that measures the discrepancy between a set of reconstruction values and the points from the time series. They cast estimation of a generating partition via the minimization of their objective function. Unfortunately, their proposed algorithm is nonconvergent, with no guarantee of finding even locally optimal solutions with respect to their objective. The difficulty is a heuristic-nearest neighbor symbol assignment step. Alternatively, we develop a novel, locally optimal algorithm for their objective. We apply iterative nearest-neighbor symbol assignments with guaranteed discrepancy descent, by which joint, locally optimal symbolization of the entire time series is achieved. While most previous approaches frame generating partition estimation as a state-space partitioning problem, we recognize that minimizing the Hirata et al. (2004) objective function does not induce an explicit partitioning of the state space, but rather the space consisting of the entire time series (effectively, clustering in a (countably) infinite-dimensional space). Our approach also amounts to a novel type of sliding block lossy source coding. Improvement, with respect to several measures, is demonstrated over popular methods for symbolizing chaotic maps. We also apply our approach to time-series anomaly detection, considering both chaotic maps and failure application in a polycrystalline alloy material.

IDC Re-Engineering Phase 2 Iteration E2 Use Case Realizations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harris, James M.; Burns, John F.; Hamlet, Benjamin R.

2016-06-01

This architecturally significant use case describes how the System acquires meteorological data to build atmospheric models used in automatic and interactive processing of infrasound data. The System requests the latest available high-resolution global meteorological data from external data centers and puts it into the correct formats for generation of infrasound propagation models. The system moves the meteorological data from Data Acquisition Partition to the Data Processing Partition and stores the meteorological data. The System builds a new atmospheric model based on the meteorological data. This use case is architecturally significant because it describes acquiring meteorological data from various sources andmore » creating dynamic atmospheric transmission model to support the prediction of infrasonic signal detection« less

Confinement and Mayer cluster expansions

NASA Astrophysics Data System (ADS)

Bourgine, Jean-Emile

2014-05-01

In this paper, we study a class of grand-canonical partition functions with a kernel depending on a small parameter ɛ. This class is directly relevant to Nekrasov partition functions of 𝒩 = 2 SUSY gauge theories on the 4d Ω-background, for which ɛ is identified with one of the equivariant deformation parameter. In the Nekrasov-Shatashvili limit ɛ→0, we show that the free energy is given by an on-shell effective action. The equations of motion take the form of a TBA equation. The free energy is identified with the Yang-Yang functional of the corresponding system of Bethe roots. We further study the associated canonical model that takes the form of a generalized matrix model. Confinement of the eigenvalues by the short-range potential is observed. In the limit where this confining potential becomes weak, the collective field theory formulation is recovered. Finally, we discuss the connection with the alternative expression of instanton partition functions as sums over Young tableaux.

BPS/CFT Correspondence III: Gauge Origami Partition Function and qq-Characters

NASA Astrophysics Data System (ADS)

Nekrasov, Nikita

2018-03-01

We study generalized gauge theories engineered by taking the low energy limit of the Dp branes wrapping {X × {T}^{p-3}}, with X a possibly singular surface in a Calabi-Yau fourfold Z. For toric Z and X the partition function can be computed by localization, making it a statistical mechanical model, called the gauge origami. The random variables are the ensembles of Young diagrams. The building block of the gauge origami is associated with a tetrahedron, whose edges are colored by vector spaces. We show the properly normalized partition function is an entire function of the Coulomb moduli, for generic values of the {Ω} -background parameters. The orbifold version of the theory defines the qq-character operators, with and without the surface defects. The analytic properties are the consequence of a relative compactness of the moduli spaces M({ěc n}, k) of crossed and spiked instantons, demonstrated in "BPS/CFT correspondence II: instantons at crossroads, moduli and compactness theorem".

Matrix quantum mechanics on S1 /Z2

NASA Astrophysics Data System (ADS)

Betzios, P.; Gürsoy, U.; Papadoulaki, O.

2018-03-01

We study Matrix Quantum Mechanics on the Euclidean time orbifold S1 /Z2. Upon Wick rotation to Lorentzian time and taking the double-scaling limit this theory provides a toy model for a big-bang/big crunch universe in two dimensional non-critical string theory where the orbifold fixed points become cosmological singularities. We derive the MQM partition function both in the canonical and grand canonical ensemble in two different formulations and demonstrate agreement between them. We pinpoint the contribution of twisted states in both of these formulations either in terms of bi-local operators acting at the end-points of time or branch-cuts on the complex plane. We calculate, in the matrix model, the contribution of the twisted states to the torus level partition function explicitly and show that it precisely matches the world-sheet result, providing a non-trivial test of the proposed duality. Finally we discuss some interesting features of the partition function and the possibility of realising it as a τ-function of an integrable hierarchy.

Effect of partitioning the nonfiber carbohydrate fraction and neutral detergent fiber method on digestibility of carbohydrates by dairy cows.

PubMed

Tebbe, A W; Faulkner, M J; Weiss, W P

2017-08-01

Many nutrition models rely on summative equations to estimate feed and diet energy concentrations. These models partition feed into nutrient fractions and multiply the fractions by their estimated true digestibility, and the digestible mass provided by each fraction is then summed and converted to an energy value. Nonfiber carbohydrate (NFC) is used in many models. Although it behaves as a nutritionally uniform fraction, it is a heterogeneous mixture of components. To reduce the heterogeneity, we partitioned NFC into starch and residual organic matter (ROM), which is calculated as 100 - CP - LCFA - ash - starch - NDF, where crude protein (CP), long-chain fatty acids (LCFA), ash, starch, and neutral detergent fiber (NDF) are a percentage of DM. However, the true digestibility of ROM is unknown, and because NDF is contaminated with both ash and CP, those components are subtracted twice. The effect of ash and CP contamination of NDF on in vivo digestibility of NDF and ROM was evaluated using data from 2 total-collection digestibility experiments using lactating dairy cows. Digestibility of NDF was greater when it was corrected for ash and CP than without correction. Conversely, ROM apparent digestibility decreased when NDF was corrected for contamination. Although correcting for contamination statistically increased NDF digestibility, the effect was small; the average increase was 3.4%. The decrease in ROM digestibility was 7.4%. True digestibility of ROM is needed to incorporate ROM into summative equations. Data from multiple digestibility experiments (38 diets) using dairy cows were collated, and ROM concentrations were regressed on concentration of digestible ROM (ROM was calculated without adjusting for ash and CP contamination). The estimated true digestibility coefficient of ROM was 0.96 (SE = 0.021), and metabolic fecal ROM was 3.43 g/100 g of dry matter intake (SE = 0.30). Using a smaller data set (7 diets), estimated true digestibility of ROM when calculated using NDF corrected for ash and CP contamination was 0.87 (SE = 0.025), and metabolic fecal ROM was 3.76 g/100 g (SE = 0.60). Regardless of NDF method, ROM exhibited nutritional uniformity. The ROM fraction also had lower errors associated with the estimated true digestibility and its metabolic fecal fraction than did NFC. Therefore, ROM may result in more accurate estimates of available energy if integrated into models. Copyright © 2017 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Z/sub n/ Baxter model: symmetries and the Belavin parametrization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Richey, M.P.; Tracy, C.A.

1986-02-01

The Z/sub n/ Baxter model is an exactly solvable lattice model in the special case of the Belavin parametrization. For this parametrization the authors calculate the partition function in an antiferromagnetic region and the order parameter in a ferromagnetic region. They find that the order parameter is expressible in terms of a modular function of level n which for n=2 is the Onsager-Yang-Baxter result. In addition they determine the symmetry group of the finite lattice partition function for the general Z/sub n/ Baxter model.

A 3d-3d appetizer

DOE PAGES

Pei, Du; Ye, Ke

2016-11-02

Here, we test the 3d-3d correspondence for theories that are labeled by Lens spaces. We find a full agreement between the index of the 3d N=2 “Lens space theory” T [L(p, 1)] and the partition function of complex Chern-Simons theory on L(p, 1). In particular, for p = 1, we show how the familiar S 3 partition function of Chern-Simons theory arises from the index of a free theory. For large p, we find that the index of T[L(p, 1)] becomes a constant independent of p. In addition, we study T[L(p, 1)] on the squashed three-sphere S b 3. Thismore » enables us to see clearly, at the level of partition function, to what extent G C complex Chern-Simons theory can be thought of as two copies of Chern-Simons theory with compact gauge group G.« less

Multi-allelic haplotype model based on genetic partition for genomic prediction and variance component estimation using SNP markers.

PubMed

Da, Yang

2015-12-18

The amount of functional genomic information has been growing rapidly but remains largely unused in genomic selection. Genomic prediction and estimation using haplotypes in genome regions with functional elements such as all genes of the genome can be an approach to integrate functional and structural genomic information for genomic selection. Towards this goal, this article develops a new haplotype approach for genomic prediction and estimation. A multi-allelic haplotype model treating each haplotype as an 'allele' was developed for genomic prediction and estimation based on the partition of a multi-allelic genotypic value into additive and dominance values. Each additive value is expressed as a function of h - 1 additive effects, where h = number of alleles or haplotypes, and each dominance value is expressed as a function of h(h - 1)/2 dominance effects. For a sample of q individuals, the limit number of effects is 2q - 1 for additive effects and is the number of heterozygous genotypes for dominance effects. Additive values are factorized as a product between the additive model matrix and the h - 1 additive effects, and dominance values are factorized as a product between the dominance model matrix and the h(h - 1)/2 dominance effects. Genomic additive relationship matrix is defined as a function of the haplotype model matrix for additive effects, and genomic dominance relationship matrix is defined as a function of the haplotype model matrix for dominance effects. Based on these results, a mixed model implementation for genomic prediction and variance component estimation that jointly use haplotypes and single markers is established, including two computing strategies for genomic prediction and variance component estimation with identical results. The multi-allelic genetic partition fills a theoretical gap in genetic partition by providing general formulations for partitioning multi-allelic genotypic values and provides a haplotype method based on the quantitative genetics model towards the utilization of functional and structural genomic information for genomic prediction and estimation.

A sun-crown-sensor model and adapted C-correction logic for topographic correction of high resolution forest imagery

NASA Astrophysics Data System (ADS)

Fan, Yuanchao; Koukal, Tatjana; Weisberg, Peter J.

2014-10-01

Canopy shadowing mediated by topography is an important source of radiometric distortion on remote sensing images of rugged terrain. Topographic correction based on the sun-canopy-sensor (SCS) model significantly improved over those based on the sun-terrain-sensor (STS) model for surfaces with high forest canopy cover, because the SCS model considers and preserves the geotropic nature of trees. The SCS model accounts for sub-pixel canopy shadowing effects and normalizes the sunlit canopy area within a pixel. However, it does not account for mutual shadowing between neighboring pixels. Pixel-to-pixel shadowing is especially apparent for fine resolution satellite images in which individual tree crowns are resolved. This paper proposes a new topographic correction model: the sun-crown-sensor (SCnS) model based on high-resolution satellite imagery (IKONOS) and high-precision LiDAR digital elevation model. An improvement on the C-correction logic with a radiance partitioning method to address the effects of diffuse irradiance is also introduced (SCnS + C). In addition, we incorporate a weighting variable, based on pixel shadow fraction, on the direct and diffuse radiance portions to enhance the retrieval of at-sensor radiance and reflectance of highly shadowed tree pixels and form another variety of SCnS model (SCnS + W). Model evaluation with IKONOS test data showed that the new SCnS model outperformed the STS and SCS models in quantifying the correlation between terrain-regulated illumination factor and at-sensor radiance. Our adapted C-correction logic based on the sun-crown-sensor geometry and radiance partitioning better represented the general additive effects of diffuse radiation than C parameters derived from the STS or SCS models. The weighting factor Wt also significantly enhanced correction results by reducing within-class standard deviation and balancing the mean pixel radiance between sunlit and shaded slopes. We analyzed these improvements with model comparison on the red and near infrared bands. The advantages of SCnS + C and SCnS + W on both bands are expected to facilitate forest classification and change detection applications.

Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Havu, V.; Fritz Haber Institute of the Max Planck Society, Berlin; Blum, V.

2009-12-01

We consider the problem of developing O(N) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as themore » more rigorous bottom-up approaches.« less

A Meinardus Theorem with Multiple Singularities

NASA Astrophysics Data System (ADS)

Granovsky, Boris L.; Stark, Dudley

2012-09-01

Meinardus proved a general theorem about the asymptotics of the number of weighted partitions, when the Dirichlet generating function for weights has a single pole on the positive real axis. Continuing (Granovsky et al., Adv. Appl. Math. 41:307-328, 2008), we derive asymptotics for the numbers of three basic types of decomposable combinatorial structures (or, equivalently, ideal gas models in statistical mechanics) of size n, when their Dirichlet generating functions have multiple simple poles on the positive real axis. Examples to which our theorem applies include ones related to vector partitions and quantum field theory. Our asymptotic formula for the number of weighted partitions disproves the belief accepted in the physics literature that the main term in the asymptotics is determined by the rightmost pole.

Quantitative reactive modeling and verification.

PubMed

Henzinger, Thomas A

Formal verification aims to improve the quality of software by detecting errors before they do harm. At the basis of formal verification is the logical notion of correctness , which purports to capture whether or not a program behaves as desired. We suggest that the boolean partition of software into correct and incorrect programs falls short of the practical need to assess the behavior of software in a more nuanced fashion against multiple criteria. We therefore propose to introduce quantitative fitness measures for programs, specifically for measuring the function, performance, and robustness of reactive programs such as concurrent processes. This article describes the goals of the ERC Advanced Investigator Project QUAREM. The project aims to build and evaluate a theory of quantitative fitness measures for reactive models. Such a theory must strive to obtain quantitative generalizations of the paradigms that have been success stories in qualitative reactive modeling, such as compositionality, property-preserving abstraction and abstraction refinement, model checking, and synthesis. The theory will be evaluated not only in the context of software and hardware engineering, but also in the context of systems biology. In particular, we will use the quantitative reactive models and fitness measures developed in this project for testing hypotheses about the mechanisms behind data from biological experiments.

Optimal causal inference: estimating stored information and approximating causal architecture.

PubMed

Still, Susanne; Crutchfield, James P; Ellison, Christopher J

2010-09-01

We introduce an approach to inferring the causal architecture of stochastic dynamical systems that extends rate-distortion theory to use causal shielding--a natural principle of learning. We study two distinct cases of causal inference: optimal causal filtering and optimal causal estimation. Filtering corresponds to the ideal case in which the probability distribution of measurement sequences is known, giving a principled method to approximate a system's causal structure at a desired level of representation. We show that in the limit in which a model-complexity constraint is relaxed, filtering finds the exact causal architecture of a stochastic dynamical system, known as the causal-state partition. From this, one can estimate the amount of historical information the process stores. More generally, causal filtering finds a graded model-complexity hierarchy of approximations to the causal architecture. Abrupt changes in the hierarchy, as a function of approximation, capture distinct scales of structural organization. For nonideal cases with finite data, we show how the correct number of the underlying causal states can be found by optimal causal estimation. A previously derived model-complexity control term allows us to correct for the effect of statistical fluctuations in probability estimates and thereby avoid overfitting.

Nonequilibrium partitioning during rapid solidification of SiAs alloys

NASA Astrophysics Data System (ADS)

Kittl, J. A.; Aziz, M. J.; Brunco, D. P.; Thompson, M. O.

1995-02-01

The velocity dependence of the partition coefficient was measured for rapid solidification of polycrystalline Si-4.5 at% As and Si-9 at% As alloys induced by pulsed laser melting. The results constitute the first test of partitioning models both for the high velocity regime and for non-dilute alloys. The continuous growth model (CGM) of Aziz and Kaplan fits the data well, but with an unusually low diffusive speed of 0.46 m/s. The data show negligible dependence of partitioning on concentration, also consistent with the CGM. The predictions of the Hillert-Sundman model are inconsistent with partitioning results. Using the aperiodic stepwise growth model (ASGM) of Goldman and Aziz, an average over crystallographic orientations with parameters from independent single-crystal experiments is shown to be reasonably consistent with these polycrystalline partitioning results. The results, combined with others, indicate that the CGM without solute drag and its extension to lateral ledge motion, the ASGM, are the only models that fit the data for both solute partioning and kinetic undercooling interface response functions. No current solute drag models can match both partitioning and undercooling measurements.

Direct Measurements of Gas/Particle Partitioning and Mass Accommodation Coefficients in Environmental Chambers.

PubMed

Krechmer, Jordan E; Day, Douglas A; Ziemann, Paul J; Jimenez, Jose L

2017-10-17

Secondary organic aerosols (SOA) are a major contributor to fine particulate mass and wield substantial influences on the Earth's climate and human health. Despite extensive research in recent years, many of the fundamental processes of SOA formation and evolution remain poorly understood. Most atmospheric aerosol models use gas/particle equilibrium partitioning theory as a default treatment of gas-aerosol transfer, despite questions about potentially large kinetic effects. We have conducted fundamental SOA formation experiments in a Teflon environmental chamber using a novel method. A simple chemical system produces a very fast burst of low-volatility gas-phase products, which are competitively taken up by liquid organic seed particles and Teflon chamber walls. Clear changes in the species time evolution with differing amounts of seed allow us to quantify the particle uptake processes. We reproduce gas- and aerosol-phase observations using a kinetic box model, from which we quantify the aerosol mass accommodation coefficient (α) as 0.7 on average, with values near unity especially for low volatility species. α appears to decrease as volatility increases. α has historically been a very difficult parameter to measure with reported values varying over 3 orders of magnitude. We use the experimentally constrained model to evaluate the correction factor (Φ) needed for chamber SOA mass yields due to losses of vapors to walls as a function of species volatility and particle condensational sink. Φ ranges from 1-4.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Jeong

The research program reported here is focused on critical issues that represent conspicuous gaps in current understanding of rapid solidification, limiting our ability to predict and control microstructural evolution (i.e. morphological dynamics and microsegregation) at high undercooling, where conditions depart significantly from local equilibrium. More specifically, through careful application of phase-field modeling, using appropriate thin-interface and anti-trapping corrections and addressing important details such as transient effects and a velocity-dependent (i.e. adaptive) numerics, the current analysis provides a reasonable simulation-based picture of non-equilibrium solute partitioning and the corresponding oscillatory dynamics associated with single-phase rapid solidification and show that this method ismore » a suitable means for a self-consistent simulation of transient behavior and operating point selection under rapid growth conditions. Moving beyond the limitations of conventional theoretical/analytical treatments of non-equilibrium solute partitioning, these results serve to substantiate recent experimental findings and analytical treatments for single-phase rapid solidification. The departure from the equilibrium solid concentration at the solid-liquid interface was often observed during rapid solidification, and the energetic associated non-equilibrium solute partitioning has been treated in detail, providing possible ranges of interface concentrations for a given growth condition. Use of these treatments for analytical description of specific single-phase dendritic and cellular operating point selection, however, requires a model for solute partitioning under a given set of growth conditions. Therefore, analytical solute trapping models which describe the chemical partitioning as a function of steady state interface velocities have been developed and widely utilized in most of the theoretical investigations of rapid solidification. However, these solute trapping models are not rigorously verified due to the difficulty in experimentally measuring under rapid growth conditions. Moreover, since these solute trapping models include kinetic parameters which are difficult to directly measure from experiments, application of the solute trapping models or the associated analytic rapid solidification model is limited. These theoretical models for steady state rapid solidification which incorporate the solute trapping models do not describe the interdependency of solute diffusion, interface kinetics, and alloy thermodynamics. The phase-field approach allows calculating, spontaneously, the non-equilibrium growth effects of alloys and the associated time-dependent growth dynamics, without making the assumptions that solute partitioning is an explicit function of velocity, as is the current convention. In the research described here, by utilizing the phase-field model in the thin-interface limit, incorporating the anti-trapping current term, more quantitatively valid interface kinetics and solute diffusion across the interface are calculated. In order to sufficiently resolve the physical length scales (i.e. interface thickness and diffusion boundary length), grid spacings are continually adjusted in calculations. The full trajectories of transient planar growth dynamics under rapid directional solidification conditions with different pulling velocities are described. As a validation of a model, the predicted steady state conditions are consistent with the analytic approach for rapid growth. It was confirmed that rapid interface dynamics exhibits the abrupt acceleration of the planar front when the effect of the non-equilibrium solute partitioning at the interface becomes signi ficant. This is consistent with the previous linear stability analysis for the non-equilibrium interface dynamics. With an appropriate growth condition, the continuous oscillation dynamics was able to be simulated using continually adjusting grid spacings. This oscillatory dynamics including instantaneous jump of interface velocities are consistent with a previous phenomenological model by and a numerical investigation, which may cause the formation of banded structures. Additionally, the selection of the steady state growth dynamics in the highly undercooled melt is demonstrated. The transition of the growth morphology, interface velocity selection, and solute trapping phenomenon with increasing melt supersaturations was described by the phase-field simulation. The tip selection for the dendritic growth was consistent with Ivantsov's function, and the non-equilibrium chemical partitioning behavior shows good qualitative agreement with the Aziz's solute trapping model even though the model parameter(V D) remains as an arbitrary constant. This work is able to show the possibility of comprehensive description of rapid alloy growth over the entire time-dependent non-equilibrium phenomenon.« less

Global Patterns of Guild Composition and Functional Diversity of Spiders

PubMed Central

Cardoso, Pedro; Pekár, Stano; Jocqué, Rudy; Coddington, Jonathan A.

2011-01-01

The objectives of this work are: (1) to define spider guilds for all extant families worldwide; (2) test if guilds defined at family level are good surrogates of species guilds; (3) compare the taxonomic and guild composition of spider assemblages from different parts of the world; (4) compare the taxonomic and functional diversity of spider assemblages and; (5) relate functional diversity with habitat structure. Data on foraging strategy, prey range, vertical stratification and circadian activity was collected for 108 families. Spider guilds were defined by hierarchical clustering. We searched for inconsistencies between family guild placement and the known guild of each species. Richness and abundance per guild before and after correcting guild placement were compared, as were the proportions of each guild and family between all possible pairs of sites. Functional diversity per site was calculated based on hierarchical clustering. Eight guilds were discriminated: (1) sensing, (2) sheet, (3) space, and (4) orb web weavers; (5) specialists; (6) ambush, (7) ground, and (8) other hunters. Sixteen percent of the species richness corresponding to 11% of all captured individuals was incorrectly attributed to a guild by family surrogacy; however, the correlation of uncorrected vs. corrected guilds was invariably high. The correlation of guild richness or abundances was generally higher than the correlation of family richness or abundances. Functional diversity was not always higher in the tropics than in temperate regions. Families may potentially serve as ecological surrogates for species. Different families may present similar roles in the ecosystems, with replacement of some taxa by other within the same guild. Spiders in tropical regions seem to have higher redundancy of functional roles and/or finer resource partitioning than in temperate regions. Although species and family diversity were higher in the tropics, functional diversity seems to be also influenced by altitude and habitat structure. PMID:21738772

Correspondence between spanning trees and the Ising model on a square lattice

NASA Astrophysics Data System (ADS)

Viswanathan, G. M.

2017-06-01

An important problem in statistical physics concerns the fascinating connections between partition functions of lattice models studied in equilibrium statistical mechanics on the one hand and graph theoretical enumeration problems on the other hand. We investigate the nature of the relationship between the number of spanning trees and the partition function of the Ising model on the square lattice. The spanning tree generating function T (z ) gives the spanning tree constant when evaluated at z =1 , while giving the lattice green function when differentiated. It is known that for the infinite square lattice the partition function Z (K ) of the Ising model evaluated at the critical temperature K =Kc is related to T (1 ) . Here we show that this idea in fact generalizes to all real temperatures. We prove that [Z(K ) s e c h 2 K ] 2=k exp[T (k )] , where k =2 tanh(2 K )s e c h (2 K ) . The identical Mahler measure connects the two seemingly disparate quantities T (z ) and Z (K ) . In turn, the Mahler measure is determined by the random walk structure function. Finally, we show that the the above correspondence does not generalize in a straightforward manner to nonplanar lattices.

An Integrative Object-Based Image Analysis Workflow for Uav Images

NASA Astrophysics Data System (ADS)

Yu, Huai; Yan, Tianheng; Yang, Wen; Zheng, Hong

2016-06-01

In this work, we propose an integrative framework to process UAV images. The overall process can be viewed as a pipeline consisting of the geometric and radiometric corrections, subsequent panoramic mosaicking and hierarchical image segmentation for later Object Based Image Analysis (OBIA). More precisely, we first introduce an efficient image stitching algorithm after the geometric calibration and radiometric correction, which employs a fast feature extraction and matching by combining the local difference binary descriptor and the local sensitive hashing. We then use a Binary Partition Tree (BPT) representation for the large mosaicked panoramic image, which starts by the definition of an initial partition obtained by an over-segmentation algorithm, i.e., the simple linear iterative clustering (SLIC). Finally, we build an object-based hierarchical structure by fully considering the spectral and spatial information of the super-pixels and their topological relationships. Moreover, an optimal segmentation is obtained by filtering the complex hierarchies into simpler ones according to some criterions, such as the uniform homogeneity and semantic consistency. Experimental results on processing the post-seismic UAV images of the 2013 Ya'an earthquake demonstrate the effectiveness and efficiency of our proposed method.

The Orthogonally Partitioned EM Algorithm: Extending the EM Algorithm for Algorithmic Stability and Bias Correction Due to Imperfect Data.

PubMed

Regier, Michael D; Moodie, Erica E M

2016-05-01

We propose an extension of the EM algorithm that exploits the common assumption of unique parameterization, corrects for biases due to missing data and measurement error, converges for the specified model when standard implementation of the EM algorithm has a low probability of convergence, and reduces a potentially complex algorithm into a sequence of smaller, simpler, self-contained EM algorithms. We use the theory surrounding the EM algorithm to derive the theoretical results of our proposal, showing that an optimal solution over the parameter space is obtained. A simulation study is used to explore the finite sample properties of the proposed extension when there is missing data and measurement error. We observe that partitioning the EM algorithm into simpler steps may provide better bias reduction in the estimation of model parameters. The ability to breakdown a complicated problem in to a series of simpler, more accessible problems will permit a broader implementation of the EM algorithm, permit the use of software packages that now implement and/or automate the EM algorithm, and make the EM algorithm more accessible to a wider and more general audience.

A Bayesian partition modelling approach to resolve spatial variability in climate records from borehole temperature inversion

NASA Astrophysics Data System (ADS)

Hopcroft, Peter O.; Gallagher, Kerry; Pain, Christopher C.

2009-08-01

Collections of suitably chosen borehole profiles can be used to infer large-scale trends in ground-surface temperature (GST) histories for the past few hundred years. These reconstructions are based on a large database of carefully selected borehole temperature measurements from around the globe. Since non-climatic thermal influences are difficult to identify, representative temperature histories are derived by averaging individual reconstructions to minimize the influence of these perturbing factors. This may lead to three potentially important drawbacks: the net signal of non-climatic factors may not be zero, meaning that the average does not reflect the best estimate of past climate; the averaging over large areas restricts the useful amount of more local climate change information available; and the inversion methods used to reconstruct the past temperatures at each site must be mathematically identical and are therefore not necessarily best suited to all data sets. In this work, we avoid these issues by using a Bayesian partition model (BPM), which is computed using a trans-dimensional form of a Markov chain Monte Carlo algorithm. This then allows the number and spatial distribution of different GST histories to be inferred from a given set of borehole data by partitioning the geographical area into discrete partitions. Profiles that are heavily influenced by non-climatic factors will be partitioned separately. Conversely, profiles with climatic information, which is consistent with neighbouring profiles, will then be inferred to lie in the same partition. The geographical extent of these partitions then leads to information on the regional extent of the climatic signal. In this study, three case studies are described using synthetic and real data. The first demonstrates that the Bayesian partition model method is able to correctly partition a suite of synthetic profiles according to the inferred GST history. In the second, more realistic case, a series of temperature profiles are calculated using surface air temperatures of a global climate model simulation. In the final case, 23 real boreholes from the United Kingdom, previously used for climatic reconstructions, are examined and the results compared with a local instrumental temperature series and the previous estimate derived from the same borehole data. The results indicate that the majority (17) of the 23 boreholes are unsuitable for climatic reconstruction purposes, at least without including other thermal processes in the forward model.

Synchrotron Micro-XANES Measurements of Vanadium Oxidation State in Glasses as a Function of Oxygen Fugacity: Experimental Calibration of Data Relevant to Partition Coefficient Determination

NASA Technical Reports Server (NTRS)

Delaney, J. S.; Sutton, S. R.; Newville, M.; Jones, J. H.; Hanson, B.; Dyar, M. D.; Schreiber, H.

2000-01-01

Oxidation state microanalyses for V in glass have been made by calibrating XANES spectral features with optical spectroscopic measurements. The oxidation state change with fugacity of O2 will strongly influence partitioning results.

Video Transmission for Third Generation Wireless Communication Systems

PubMed Central

Gharavi, H.; Alamouti, S. M.

2001-01-01

This paper presents a twin-class unequal protected video transmission system over wireless channels. Video partitioning based on a separation of the Variable Length Coded (VLC) Discrete Cosine Transform (DCT) coefficients within each block is considered for constant bitrate transmission (CBR). In the splitting process the fraction of bits assigned to each of the two partitions is adjusted according to the requirements of the unequal error protection scheme employed. Subsequently, partitioning is applied to the ITU-T H.263 coding standard. As a transport vehicle, we have considered one of the leading third generation cellular radio standards known as WCDMA. A dual-priority transmission system is then invoked on the WCDMA system where the video data, after being broken into two streams, is unequally protected. We use a very simple error correction coding scheme for illustration and then propose more sophisticated forms of unequal protection of the digitized video signals. We show that this strategy results in a significantly higher quality of the reconstructed video data when it is transmitted over time-varying multipath fading channels. PMID:27500033

Improved partition equilibrium model for predicting analyte response in electrospray ionization mass spectrometry.

PubMed

Du, Lihong; White, Robert L

2009-02-01

A previously proposed partition equilibrium model for quantitative prediction of analyte response in electrospray ionization mass spectrometry is modified to yield an improved linear relationship. Analyte mass spectrometer response is modeled by a competition mechanism between analyte and background electrolytes that is based on partition equilibrium considerations. The correlation between analyte response and solution composition is described by the linear model over a wide concentration range and the improved model is shown to be valid for a wide range of experimental conditions. The behavior of an analyte in a salt solution, which could not be explained by the original model, is correctly predicted. The ion suppression effects of 16:0 lysophosphatidylcholine (LPC) on analyte signals are attributed to a combination of competition for excess charge and reduction of total charge due to surface tension effects. In contrast to the complicated mathematical forms that comprise the original model, the simplified model described here can more easily be employed to predict analyte mass spectrometer responses for solutions containing multiple components. Copyright (c) 2008 John Wiley & Sons, Ltd.

New gap-filling and partitioning technique for H2O eddy fluxes measured over forests

NASA Astrophysics Data System (ADS)

Kang, Minseok; Kim, Joon; Malla Thakuri, Bindu; Chun, Junghwa; Cho, Chunho

2018-01-01

The continuous measurement of H2O fluxes using the eddy covariance (EC) technique is still challenging for forests because of large amounts of wet canopy evaporation (EWC), which occur during and following rain events when the EC systems rarely work correctly. We propose a new gap-filling and partitioning technique for the H2O fluxes: a model-statistics hybrid (MSH) method. It enables the recovery of the missing EWC in the traditional gap-filling method and the partitioning of the evapotranspiration (ET) into transpiration and (wet canopy) evaporation. We tested and validated the new method using the data sets from two flux towers, which are located at forests in hilly and complex terrains. The MSH reasonably recovered the missing EWC of 16-41 mm yr-1 and separated it from the ET (14-23 % of the annual ET). Additionally, we illustrated certain advantages of the proposed technique which enable us to understand better how ET responds to environmental changes and how the water cycle is connected to the carbon cycle in a forest ecosystem.

Determination of partition coefficients using 1 H NMR spectroscopy and time domain complete reduction to amplitude-frequency table (CRAFT) analysis.

PubMed

Soulsby, David; Chica, Jeryl A M

2017-08-01

We have developed a simple, direct and novel method for the determination of partition coefficients and partitioning behavior using 1 H NMR spectroscopy combined with time domain complete reduction to amplitude-frequency tables (CRAFT). After partitioning into water and 1-octanol using standard methods, aliquots from each layer are directly analyzed using either proton or selective excitation NMR experiments. Signal amplitudes for each compound from each layer are then extracted directly from the time domain data in an automated fashion and analyzed using the CRAFT software. From these amplitudes, log P and log D 7.4 values can be calculated directly. Phase, baseline and internal standard issues, which can be problematic when Fourier transformed data are used, are unimportant when using time domain data. Furthermore, analytes can contain impurities because only a single resonance is examined and need not be UV active. Using this approach, we examined a variety of pharmaceutically relevant compounds and determined partition coefficients that are in excellent agreement with literature values. To demonstrate the utility of this approach, we also examined salicylic acid in more detail demonstrating an aggregation effect as a function of sample loading and partition coefficient behavior as a function of pH value. This method provides a valuable addition to the medicinal chemist toolbox for determining these important constants. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Calculation of site affinity constants and cooperativity coefficients for binding of ligands and/or protons to macromolecules. II. Relationships between chemical model and partition function algorithm.

PubMed

Fisicaro, E; Braibanti, A; Lamb, J D; Oscarson, J L

1990-05-01

The relationships between the chemical properties of a system and the partition function algorithm as applied to the description of multiple equilibria in solution are explained. The partition functions ZM, ZA, and ZH are obtained from powers of the binary generating functions Jj = (1 + kappa j gamma j,i[Y])i tau j, where i tau j = p tau j, q tau j, or r tau j represent the maximum number of sites in sites in class j, for Y = M, A, or H, respectively. Each term of the generating function can be considered an element (ij) of a vector Jj and each power of the cooperativity factor gamma ij,i can be considered an element of a diagonal cooperativity matrix gamma j. The vectors Jj are combined in tensor product matrices L tau = (J1) [J2]...[Jj]..., thus representing different receptor-ligand combinations. The partition functions are obtained by summing elements of the tensor matrices. The relationship of the partition functions with the total chemical amounts TM, TA, and TH has been found. The aim is to describe the total chemical amounts TM, TA, and TH as functions of the site affinity constants kappa j and cooperativity coefficients bj. The total amounts are calculated from the sum of elements of tensor matrices Ll. Each set of indices (pj..., qj..., rj...) represents one element of a tensor matrix L tau and defines each term of the summation. Each term corresponds to the concentration of a chemical microspecies. The distinction between microspecies MpjAqjHrj with ligands bound on specific sites and macrospecies MpAqHR corresponding to a chemical stoichiometric composition is shown. The translation of the properties of chemical model schemes into the algorithms for the generation of partition functions is illustrated with reference to a series of examples of gradually increasing complexity. The equilibria examined concern: (1) a unique class of sites; (2) the protonation of a base with two classes of sites; (3) the simultaneous binding of ligand A and proton H to a macromolecule or receptor M with four classes of sites; and (4) the binding to a macromolecule M of ligand A which is in turn a receptor for proton H. With reference to a specific example, it is shown how a computer program for least-squares refinement of variables kappa j and bj can be organized. The chemical model from the free components M, A, and H to the saturated macrospecies MpAQHR, with possible complex macrospecies MpAq and AHR, is defined first.(ABSTRACT TRUNCATED AT 250 WORDS)

Characterization of transition carbides in quench and partitioned steel microstructures by Mössbauer spectroscopy and complementary techniques

DOE PAGES

Pierce, D. T.; Coughlin, D. R.; Williamson, D. L.; ...

2015-05-01

Quenching and partitioning (Q&P) produces steel microstructures with martensite and austenite that exhibit promising property combinations for third generation advanced high strength steels. Understanding the kinetics of reactions that compete for available carbon, such as carbide formation, is critical for alloying and processing design and achieving austenite enrichment and retention during Q&P. Mössbauer effect spectroscopy (MES) was used to characterize Q&P microstructures in a 0.38C-1.54Mn-1.48Si wt.% steel after quenching to 225 °C and partitioning at 400 °C for 10 or 300 s, with an emphasis on transition carbides. The recoilless fraction for η-carbide was calculated and a correction for saturationmore » of the MES absorption spectrum was applied, making quantitative measurements of small amounts of η-carbide, including non-stoichiometric η-carbide, possible in Q&P microstructures. Complementary transmission electron microscopy confirmed the presence of η-carbides, and MES and X-ray diffraction were used to characterize the austenite. The amount of η-carbide formed during Q&P ranged from 1.4 to 2.4 at.%, accounting for a substantial portion (~24% to 41%) of the bulk carbon content of the steel. The amount (5.0 at.%) of η-carbide that formed after quenching and tempering (Q&T) at 400 °C for 300 s was significantly greater than after partitioning at 400 °C for 300 s (2.4 at.%), suggesting that carbon partitioning from martensite to austenite occurs in conjunction with η-carbide formation during Q&P in these specimens.« less

Divergent evapotranspiration partition dynamics between shrubs and grasses in a shrub-encroached steppe ecosystem.

PubMed

Wang, Pei; Li, Xiao-Yan; Wang, Lixin; Wu, Xiuchen; Hu, Xia; Fan, Ying; Tong, Yaqin

2018-06-04

Previous evapotranspiration (ET) partitioning studies have usually neglected competitions and interactions between antagonistic plant functional types. This study investigated whether shrubs and grasses have divergent ET partition dynamics impacted by different water-use patterns, canopy structures, and physiological properties in a shrub-encroached steppe ecosystem in Inner Mongolia, China. The soil water-use patterns of shrubs and grasses have been quantified by an isotopic tracing approach and coupled into an improved multisource energy balance model to partition ET fluxes into soil evaporation, grass transpiration, and shrub transpiration. The mean fractional contributions to total ET were 24 ± 13%, 20 ± 4%, and 56 ± 16% for shrub transpiration, grass transpiration, and soil evaporation respectively during the growing season. Difference in ecohydrological connectivity and leaf development both contributed to divergent transpiration partitioning between shrubs and grasses. Shrub-encroachment processes result in larger changes in the ET components than in total ET flux, which could be well explained by changes in canopy resistance, an ecosystem function dominated by the interaction of soil water-use patterns and ecosystem structure. The analyses presented here highlight the crucial effects of vegetation structural changes on the processes of land-atmosphere interaction and climate feedback. © 2018 The Authors. New Phytologist © 2018 New Phytologist Trust.

Entanglement entropy of 2D conformal quantum critical points: hearing the shape of a quantum drum.

PubMed

Fradkin, Eduardo; Moore, Joel E

2006-08-04

The entanglement entropy of a pure quantum state of a bipartite system A union or logical sumB is defined as the von Neumann entropy of the reduced density matrix obtained by tracing over one of the two parts. In one dimension, the entanglement of critical ground states diverges logarithmically in the subsystem size, with a universal coefficient that for conformally invariant critical points is related to the central charge of the conformal field theory. We find that the entanglement entropy of a standard class of z=2 conformal quantum critical points in two spatial dimensions, in addition to a nonuniversal "area law" contribution linear in the size of the AB boundary, generically has a universal logarithmically divergent correction, which is completely determined by the geometry of the partition and by the central charge of the field theory that describes the critical wave function.

The mechanochemistry of copper reports on the directionality of unfolding in model cupredoxin proteins

NASA Astrophysics Data System (ADS)

Beedle, Amy E. M.; Lezamiz, Ainhoa; Stirnemann, Guillaume; Garcia-Manyes, Sergi

2015-08-01

Understanding the directionality and sequence of protein unfolding is crucial to elucidate the underlying folding free energy landscape. An extra layer of complexity is added in metalloproteins, where a metal cofactor participates in the correct, functional fold of the protein. However, the precise mechanisms by which organometallic interactions are dynamically broken and reformed on (un)folding are largely unknown. Here we use single molecule force spectroscopy AFM combined with protein engineering and MD simulations to study the individual unfolding pathways of the blue-copper proteins azurin and plastocyanin. Using the nanomechanical properties of the native copper centre as a structurally embedded molecular reporter, we demonstrate that both proteins unfold via two independent, competing pathways. Our results provide experimental evidence of a novel kinetic partitioning scenario whereby the protein can stochastically unfold through two distinct main transition states placed at the N and C termini that dictate the direction in which unfolding occurs.

Report on the formal specification and partial verification of the VIPER microprocessor

NASA Technical Reports Server (NTRS)

Brock, Bishop; Hunt, Warren A., Jr.

1991-01-01

The VIPER microprocessor chip is partitioned into four levels of abstractions. At the highest level, VIPER is described with decreasingly abstract sets of functions in LCF-LSM. At the lowest level are the gate-level models in proprietary CAD languages. The block-level and gate-level specifications are also given in the ELLA simulation language. Among VIPER's deficiencies are the fact that there is no notion of external events in the top-level specification, and it is impossible to use the top-level specifications to prove abstract properties of programs running on VIPER computers. There is no complete proof that the gate-level specifications implement the top-level specifications. Cohn's proof that the major-state machine correctly implements the top-level specifications has no formal connection with any of the other proof attempts. None of the latter address resetting the machine, memory timeout, forced error, or single step modes.

Long-time efficacy of the surface code in the presence of a super-Ohmic environment

NASA Astrophysics Data System (ADS)

López-Delgado, D. A.; Novais, E.; Mucciolo, E. R.; Caldeira, A. O.

2017-06-01

We study the long-time evolution of a quantum memory coupled to a bosonic environment on which quantum error correction (QEC) is performed using the surface code. The memory's evolution encompasses N QEC cycles, each of them yielding a nonerror syndrome. This assumption makes our analysis independent of the recovery process. We map the expression for the time evolution of the memory onto the partition function of an equivalent statistical-mechanical spin system. In the super-Ohmic dissipation case the long-time evolution of the memory has the same behavior as the time evolution for just one QEC cycle. For this case we find analytical expressions for the critical parameters of the order-disorder phase transition of an equivalent spin system. These critical parameters determine the threshold value for the system-environment coupling below which it is possible to preserve the memory's state.

Dimensionally regularized Tsallis' statistical mechanics and two-body Newton's gravitation

NASA Astrophysics Data System (ADS)

Zamora, J. D.; Rocca, M. C.; Plastino, A.; Ferri, G. L.

2018-05-01

Typical Tsallis' statistical mechanics' quantifiers like the partition function and the mean energy exhibit poles. We are speaking of the partition function Z and the mean energy 〈 U 〉 . The poles appear for distinctive values of Tsallis' characteristic real parameter q, at a numerable set of rational numbers of the q-line. These poles are dealt with dimensional regularization resources. The physical effects of these poles on the specific heats are studied here for the two-body classical gravitation potential.

Topological vertex formalism with O5-plane

NASA Astrophysics Data System (ADS)

Kim, Sung-Soo; Yagi, Futoshi

2018-01-01

We propose a new topological vertex formalism for a type IIB (p ,q ) 5-brane web with an O5-plane. We apply our proposal to five-dimensional N =1 Sp(1) gauge theory with Nf=0 , 1, 8 flavors to compute the topological string partition functions and check the agreement with the known results. Especially for the Nf=8 case, which corresponds to E-string theory on a circle, we obtain a new, yet simple, expression of the partition function with a two Young diagram sum.

Analysis of Different Cost Functions in the Geosect Airspace Partitioning Tool

NASA Technical Reports Server (NTRS)

Wong, Gregory L.

2010-01-01

A new cost function representing air traffic controller workload is implemented in the Geosect airspace partitioning tool. Geosect currently uses a combination of aircraft count and dwell time to select optimal airspace partitions that balance controller workload. This is referred to as the aircraft count/dwell time hybrid cost function. The new cost function is based on Simplified Dynamic Density, a measure of different aspects of air traffic controller workload. Three sectorizations are compared. These are the current sectorization, Geosect's sectorization based on the aircraft count/dwell time hybrid cost function, and Geosect s sectorization based on the Simplified Dynamic Density cost function. Each sectorization is evaluated for maximum and average workload along with workload balance using the Simplified Dynamic Density as the workload measure. In addition, the Airspace Concept Evaluation System, a nationwide air traffic simulator, is used to determine the capacity and delay incurred by each sectorization. The sectorization resulting from the Simplified Dynamic Density cost function had a lower maximum workload measure than the other sectorizations, and the sectorization based on the combination of aircraft count and dwell time did a better job of balancing workload and balancing capacity. However, the current sectorization had the lowest average workload, highest sector capacity, and the least system delay.

Allometric biomass partitioning under nitrogen enrichment: Evidence from manipulative experiments around the world.

PubMed

Peng, Yunfeng; Yang, Yuanhe

2016-06-28

Allometric and optimal hypotheses have been widely used to explain biomass partitioning in response to resource changes for individual plants; however, little evidence has been reported from measurements at the community level across a broad geographic scale. This study assessed the nitrogen (N) effect on community-level root to shoot (R/S) ratios and biomass partitioning functions by synthesizing global manipulative experiments. Results showed that, in aggregate, N addition decreased the R/S ratios in various biomes. However, the scaling slopes of the allometric equations were not significantly altered by the N enrichment, possibly indicating that N-induced reduction of the R/S ratio is a consequence of allometric allocation as a function of increasing plant size rather than an optimal partitioning model. To further illustrate this point, we developed power function models to explore the relationships between aboveground and belowground biomass for various biomes; then, we generated the predicted root biomass from the observed shoot biomass and predicted R/S ratios. The comparison of predicted and observed N-induced changes of the R/S ratio revealed no significant differences between each other, supporting the allometric allocation hypothesis. These results suggest that allometry, rather than optimal allocation, explains the N-induced reduction in the R/S ratio across global biomes.

Temperature and composition dependencies of trace element partitioning - Olivine/melt and low-Ca pyroxene/melt

NASA Technical Reports Server (NTRS)

Colson, R. O.; Mckay, G. A.; Taylor, L. A.

1988-01-01

This paper presents a systematic thermodynamic analysis of the effects of temperature and composition on olivine/melt and low-Ca pyroxene/melt partitioning. Experiments were conducted in several synthetic basalts with a wide range of Fe/Mg, determining partition coefficients for Eu, Ca, Mn, Fe, Ni, Sm, Cd, Y, Yb, Sc, Al, Zr, and Ti and modeling accurately the changes in free energy for trace element exchange between crystal and melt as functions of the trace element size and charge. On the basis of this model, partition coefficients for olivine/melt and low-Ca pyroxene/melt can be predicted for a wide range of elements over a variety of basaltic bulk compositions and temperatures. Moreover, variations in partition coeffeicients during crystallization or melting can be modeled on the basis of changes in temperature and major element chemistry.

ADHM and the 4d quantum Hall effect

NASA Astrophysics Data System (ADS)

Barns-Graham, Alec; Dorey, Nick; Lohitsiri, Nakarin; Tong, David; Turner, Carl

2018-04-01

Yang-Mills instantons are solitonic particles in d = 4 + 1 dimensional gauge theories. We construct and analyse the quantum Hall states that arise when these particles are restricted to the lowest Landau level. We describe the ground state wavefunctions for both Abelian and non-Abelian quantum Hall states. Although our model is purely bosonic, we show that the excitations of this 4d quantum Hall state are governed by the Nekrasov partition function of a certain five dimensional supersymmetric gauge theory with Chern-Simons term. The partition function can also be interpreted as a variant of the Hilbert series of the instanton moduli space, counting holomorphic sections rather than holomorphic functions. It is known that the Hilbert series of the instanton moduli space can be rewritten using mirror symmetry of 3d gauge theories in terms of Coulomb branch variables. We generalise this approach to include the effect of a five dimensional Chern-Simons term. We demonstrate that the resulting Coulomb branch formula coincides with the corresponding Higgs branch Molien integral which, in turn, reproduces the standard formula for the Nekrasov partition function.

Restoring canonical partition functions from imaginary chemical potential

NASA Astrophysics Data System (ADS)

Bornyakov, V. G.; Boyda, D.; Goy, V.; Molochkov, A.; Nakamura, A.; Nikolaev, A.; Zakharov, V. I.

2018-03-01

Using GPGPU techniques and multi-precision calculation we developed the code to study QCD phase transition line in the canonical approach. The canonical approach is a powerful tool to investigate sign problem in Lattice QCD. The central part of the canonical approach is the fugacity expansion of the grand canonical partition functions. Canonical partition functions Zn(T) are coefficients of this expansion. Using various methods we study properties of Zn(T). At the last step we perform cubic spline for temperature dependence of Zn(T) at fixed n and compute baryon number susceptibility χB/T2 as function of temperature. After that we compute numerically ∂χ/∂T and restore crossover line in QCD phase diagram. We use improved Wilson fermions and Iwasaki gauge action on the 163 × 4 lattice with mπ/mρ = 0.8 as a sandbox to check the canonical approach. In this framework we obtain coefficient in parametrization of crossover line Tc(µ2B) = Tc(C-ĸµ2B/T2c) with ĸ = -0.0453 ± 0.0099.

Toward Joint Hypothesis-Tests Seismic Event Screening Analysis: Ms|mb and Event Depth

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anderson, Dale; Selby, Neil

2012-08-14

Well established theory can be used to combine single-phenomenology hypothesis tests into a multi-phenomenology event screening hypothesis test (Fisher's and Tippett's tests). Commonly used standard error in Ms:mb event screening hypothesis test is not fully consistent with physical basis. Improved standard error - Better agreement with physical basis, and correctly partitions error to include Model Error as a component of variance, correctly reduces station noise variance through network averaging. For 2009 DPRK test - Commonly used standard error 'rejects' H0 even with better scaling slope ({beta} = 1, Selby et al.), improved standard error 'fails to rejects' H0.

Optimal quantum error correcting codes from absolutely maximally entangled states

NASA Astrophysics Data System (ADS)

Raissi, Zahra; Gogolin, Christian; Riera, Arnau; Acín, Antonio

2018-02-01

Absolutely maximally entangled (AME) states are pure multi-partite generalizations of the bipartite maximally entangled states with the property that all reduced states of at most half the system size are in the maximally mixed state. AME states are of interest for multipartite teleportation and quantum secret sharing and have recently found new applications in the context of high-energy physics in toy models realizing the AdS/CFT-correspondence. We work out in detail the connection between AME states of minimal support and classical maximum distance separable (MDS) error correcting codes and, in particular, provide explicit closed form expressions for AME states of n parties with local dimension \

Lieb-Robinson bounds on n -partite connected correlation functions

NASA Astrophysics Data System (ADS)

Tran, Minh Cong; Garrison, James R.; Gong, Zhe-Xuan; Gorshkov, Alexey V.

2017-11-01

Lieb and Robinson provided bounds on how fast bipartite connected correlations can arise in systems with only short-range interactions. We generalize Lieb-Robinson bounds on bipartite connected correlators to multipartite connected correlators. The bounds imply that an n -partite connected correlator can reach unit value in constant time. Remarkably, the bounds also allow for an n -partite connected correlator to reach a value that is exponentially large with system size in constant time, a feature which stands in contrast to bipartite connected correlations. We provide explicit examples of such systems.

Stochastic fluctuations and the detectability limit of network communities.

PubMed

Floretta, Lucio; Liechti, Jonas; Flammini, Alessandro; De Los Rios, Paolo

2013-12-01

We have analyzed the detectability limits of network communities in the framework of the popular Girvan and Newman benchmark. By carefully taking into account the inevitable stochastic fluctuations that affect the construction of each and every instance of the benchmark, we come to the conclusion that the native, putative partition of the network is completely lost even before the in-degree/out-degree ratio becomes equal to that of a structureless Erdös-Rényi network. We develop a simple iterative scheme, analytically well described by an infinite branching process, to provide an estimate of the true detectability limit. Using various algorithms based on modularity optimization, we show that all of them behave (semiquantitatively) in the same way, with the same functional form of the detectability threshold as a function of the network parameters. Because the same behavior has also been found by further modularity-optimization methods and for methods based on different heuristics implementations, we conclude that indeed a correct definition of the detectability limit must take into account the stochastic fluctuations of the network construction.

Derivation of regularized Grad's moment system from kinetic equations: modes, ghosts and non-Markov fluxes

NASA Astrophysics Data System (ADS)

Karlin, Ilya

2018-04-01

Derivation of the dynamic correction to Grad's moment system from kinetic equations (regularized Grad's 13 moment system, or R13) is revisited. The R13 distribution function is found as a superposition of eight modes. Three primary modes, known from the previous derivation (Karlin et al. 1998 Phys. Rev. E 57, 1668-1672. (doi:10.1103/PhysRevE.57.1668)), are extended into the nonlinear parameter domain. Three essentially nonlinear modes are identified, and two ghost modes which do not contribute to the R13 fluxes are revealed. The eight-mode structure of the R13 distribution function implies partition of R13 fluxes into two types of contributions: dissipative fluxes (both linear and nonlinear) and nonlinear streamline convective fluxes. Physical interpretation of the latter non-dissipative and non-local in time effect is discussed. A non-perturbative R13-type solution is demonstrated for a simple Lorentz scattering kinetic model. The results of this study clarify the intrinsic structure of the R13 system. This article is part of the theme issue `Hilbert's sixth problem'.

Collective behaviour of dislocations in a finite medium

NASA Astrophysics Data System (ADS)

Kooiman, M.; Hütter, M.; Geers, M. G. D.

2014-04-01

We derive the grand-canonical partition function of straight and parallel dislocation lines without making a priori assumptions on the temperature regime. Such a systematic derivation for dislocations has, to the best of our knowledge, not been carried out before, and several conflicting assumptions on the free energy of dislocations have been made in the literature. Dislocations have gained interest as they are the carriers of plastic deformation in crystalline materials and solid polymers, and they constitute a prototype system for two-dimensional Coulomb particles. Our microscopic starting level is the description of dislocations as used in the discrete dislocation dynamics (DDD) framework. The macroscopic level of interest is characterized by the temperature, the boundary deformation and the dislocation density profile. By integrating over state space, we obtain a field theoretic partition function, which is a functional integral of the Boltzmann weight over an auxiliary field. The Hamiltonian consists of a term quadratic in the field and an exponential of this field. The partition function is strongly non-local, and reduces in special cases to the sine-Gordon model. Moreover, we determine implicit expressions for the response functions and the dominant scaling regime for metals, namely the low-temperature regime.

A Brief History of Partitions of Numbers, Partition Functions and Their Modern Applications

ERIC Educational Resources Information Center

Debnath, Lokenath

2016-01-01

This paper is written to commemorate the centennial anniversary of the Mathematical Association of America. It deals with a short history of different kinds of natural numbers including triangular, square, pentagonal, hexagonal and "k"-gonal numbers, and their simple properties and their geometrical representations. Included are Euclid's…

Decision tree modeling using R.

PubMed

Zhang, Zhongheng

2016-08-01

In machine learning field, decision tree learner is powerful and easy to interpret. It employs recursive binary partitioning algorithm that splits the sample in partitioning variable with the strongest association with the response variable. The process continues until some stopping criteria are met. In the example I focus on conditional inference tree, which incorporates tree-structured regression models into conditional inference procedures. While growing a single tree is subject to small changes in the training data, random forests procedure is introduced to address this problem. The sources of diversity for random forests come from the random sampling and restricted set of input variables to be selected. Finally, I introduce R functions to perform model based recursive partitioning. This method incorporates recursive partitioning into conventional parametric model building.

Gauging Variational Inference

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chertkov, Michael; Ahn, Sungsoo; Shin, Jinwoo

Computing partition function is the most important statistical inference task arising in applications of Graphical Models (GM). Since it is computationally intractable, approximate methods have been used to resolve the issue in practice, where meanfield (MF) and belief propagation (BP) are arguably the most popular and successful approaches of a variational type. In this paper, we propose two new variational schemes, coined Gauged-MF (G-MF) and Gauged-BP (G-BP), improving MF and BP, respectively. Both provide lower bounds for the partition function by utilizing the so-called gauge transformation which modifies factors of GM while keeping the partition function invariant. Moreover, we provemore » that both G-MF and G-BP are exact for GMs with a single loop of a special structure, even though the bare MF and BP perform badly in this case. Our extensive experiments, on complete GMs of relatively small size and on large GM (up-to 300 variables) confirm that the newly proposed algorithms outperform and generalize MF and BP.« less

Aspects of hot Galilean field theory

NASA Astrophysics Data System (ADS)

Jensen, Kristan

2015-04-01

We reconsider general aspects of Galilean-invariant thermal field theory. Using the proposal of our companion paper, we recast non-relativistic hydrodynamics in a manifestly covariant way and couple it to a background spacetime. We examine the concomitant consequences for the thermal partition functions of Galilean theories on a time-independent, but weakly curved background. We work out both the hydrodynamics and partition functions in detail for the example of parity-violating normal fluids in two dimensions to first order in the gradient expansion, finding results that differ from those previously reported in the literature. As for relativistic field theories, the equality-type constraints imposed by the existence of an entropy current appear to be in one-to-one correspondence with those arising from the existence of a hydrostatic partition function. Along the way, we obtain a number of useful results about non-relativistic hydrodynamics, including a manifestly boost-invariant presentation thereof, simplified Ward identities, the systematics of redefinitions of the fluid variables, and the positivity of entropy production.

Monosynaptic rabies virus reveals premotor network organization and synaptic specificity of cholinergic partition cells.

PubMed

Stepien, Anna E; Tripodi, Marco; Arber, Silvia

2010-11-04

Movement is the behavioral output of neuronal activity in the spinal cord. Motor neurons are grouped into motor neuron pools, the functional units innervating individual muscles. Here we establish an anatomical rabies virus-based connectivity assay in early postnatal mice. We employ it to study the connectivity scheme of premotor neurons, the neuronal cohorts monosynaptically connected to motor neurons, unveiling three aspects of organization. First, motor neuron pools are connected to segmentally widely distributed yet stereotypic interneuron populations, differing for pools innervating functionally distinct muscles. Second, depending on subpopulation identity, interneurons take on local or segmentally distributed positions. Third, cholinergic partition cells involved in the regulation of motor neuron excitability segregate into ipsilaterally and bilaterally projecting populations, the latter exhibiting preferential connections to functionally equivalent motor neuron pools bilaterally. Our study visualizes the widespread yet precise nature of the connectivity matrix for premotor interneurons and reveals exquisite synaptic specificity for bilaterally projecting cholinergic partition cells. Copyright © 2010 Elsevier Inc. All rights reserved.

Computing black hole partition functions from quasinormal modes

DOE PAGES

Arnold, Peter; Szepietowski, Phillip; Vaman, Diana

2016-07-07

We propose a method of computing one-loop determinants in black hole space-times (with emphasis on asymptotically anti-de Sitter black holes) that may be used for numerics when completely-analytic results are unattainable. The method utilizes the expression for one-loop determinants in terms of quasinormal frequencies determined by Denef, Hartnoll and Sachdev in [1]. A numerical evaluation must face the fact that the sum over the quasinormal modes, indexed by momentum and overtone numbers, is divergent. A necessary ingredient is then a regularization scheme to handle the divergent contributions of individual fixed-momentum sectors to the partition function. To this end, we formulatemore » an effective two-dimensional problem in which a natural refinement of standard heat kernel techniques can be used to account for contributions to the partition function at fixed momentum. We test our method in a concrete case by reproducing the scalar one-loop determinant in the BTZ black hole background. Furthermore, we then discuss the application of such techniques to more complicated spacetimes.« less

X-Ray Phase Imaging for Breast Cancer Detection

DTIC Science & Technology

2012-09-01

the Gerchberg-Saxton algorithm in the Fresnel diffraction regime, and is much more robust against image noise than the TIE-based method. For details...developed efficient coding with the software modules for the image registration, flat-filed correction , and phase retrievals. In addition, we...X, Liu H. 2010. Performance analysis of the attenuation-partition based iterative phase retrieval algorithm for in-line phase-contrast imaging

Partitioning of Nanoparticles into Organic Phases and Model Cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Posner, J.D.; Westerhoff, P.; Hou, W-C.

2011-08-25

There is a recognized need to understand and predict the fate, transport and bioavailability of engineered nanoparticles (ENPs) in aquatic and soil ecosystems. Recent research focuses on either collection of empirical data (e.g., removal of a specific NP through water or soil matrices under variable experimental conditions) or precise NP characterization (e.g. size, degree of aggregation, morphology, zeta potential, purity, surface chemistry, and stability). However, it is almost impossible to transition from these precise measurements to models suitable to assess the NP behavior in the environment with complex and heterogeneous matrices. For decades, the USEPA has developed and applies basicmore » partitioning parameters (e.g., octanol-water partition coefficients) and models (e.g., EPI Suite, ECOSAR) to predict the environmental fate, bioavailability, and toxicity of organic pollutants (e.g., pesticides, hydrocarbons, etc.). In this project we have investigated the hypothesis that NP partition coefficients between water and organic phases (octanol or lipid bilayer) is highly dependent on their physiochemical properties, aggregation, and presence of natural constituents in aquatic environments (salts, natural organic matter), which may impact their partitioning into biological matrices (bioaccumulation) and human exposure (bioavailability) as well as the eventual usage in modeling the fate and bioavailability of ENPs. In this report, we use the terminology "partitioning" to operationally define the fraction of ENPs distributed among different phases. The mechanisms leading to this partitioning probably involve both chemical force interactions (hydrophobic association, hydrogen bonding, ligand exchange, etc.) and physical forces that bring the ENPs in close contact with the phase interfaces (diffusion, electrostatic interactions, mixing turbulence, etc.). Our work focuses on partitioning, but also provides insight into the relative behavior of ENPs as either "more like dissolved substances" or "more like colloids" as the division between behaviors of macromolecules versus colloids remains ill-defined. Below we detail our work on two broadly defined objectives: (i) Partitioning of ENP into octanol, lipid bilayer, and water, and (ii) disruption of lipid bilayers by ENPs. We have found that the partitioning of NP reaches pseudo-equilibrium distributions between water and organic phases. The equilibrium partitioning most strongly depends on the particle surface charge, which leads us to the conclusion that electrostatic interactions are critical to understanding the fate of NP in the environment. We also show that the kinetic rate at which particle partition is a function of their size (small particles partition faster by number) as can be predicted from simple DLVO models. We have found that particle number density is the most effective dosimetry to present our results and provide quantitative comparison across experiments and experimental platforms. Cumulatively, our work shows that lipid bilayers are a more effective organic phase than octanol because of the definable surface area and ease of interpretation of the results. Our early comparison of NP partitioning between water and lipids suggest that this measurement can be predictive of bioaccumulation in aquatic organisms. We have shown that nanoparticle disrupt lipid bilayer membranes and detail how NP-bilayer interaction leads to the malfunction of lipid bilayers in regulating the fluxes of ionic charges and molecules. Our results show that the disruption of the lipid membranes is similar to that of toxin melittin, except single particles can disrupt a bilayer. We show that only a single particle is required to disrupt a 150 nm DOPC liposome. The equilibrium leakage of membranes is a function of the particle number density and particle surface charge, consistent with results from our partitioning experiments. Our disruption experiments with varying surface functionality show that positively charged particles (poly amine) are most disruptive, consistent with in in vitro toxicity panels using cell cultures. Overall, this project has resulted in 8 published or submitted archival papers and has been presented 12 times. We have trained five students and provided growth opportunities for a postdoc.« less

Geometry of Spin and SPINc Structures in the M-Theory Partition Function

NASA Astrophysics Data System (ADS)

Sati, Hisham

We study the effects of having multiple Spin structures on the partition function of the spacetime fields in M-theory. This leads to a potential anomaly which appears in the eta invariants upon variation of the Spin structure. The main sources of such spaces are manifolds with nontrivial fundamental group, which are also important in realistic models. We extend the discussion to the Spinc case and find the phase of the partition function, and revisit the quantization condition for the C-field in this case. In type IIA string theory in 10 dimensions, the (mod 2) index of the Dirac operator is the obstruction to having a well-defined partition function. We geometrically characterize manifolds with and without such an anomaly and extend to the case of nontrivial fundamental group. The lift to KO-theory gives the α-invariant, which in general depends on the Spin structure. This reveals many interesting connections to positive scalar curvature manifolds and constructions related to the Gromov-Lawson-Rosenberg conjecture. In the 12-dimensional theory bounding M-theory, we study similar geometric questions, including choices of metrics and obtaining elements of K-theory in 10 dimensions by pushforward in K-theory on the disk fiber. We interpret the latter in terms of the families index theorem for Dirac operators on the M-theory circle and disk. This involves superconnections, eta forms, and infinite-dimensional bundles, and gives elements in Deligne cohomology in lower dimensions. We illustrate our discussion with many examples throughout.

Apatite-Melt Partitioning of Volatiles in Basaltic Systems: Implications for Determining Volatile Abundances in Planetary Bodies from Apatite

NASA Technical Reports Server (NTRS)

McCubbin, F. M.

2017-01-01

Apatite [Ca5(PO4)3(F,Cl,OH)] is present in a wide range of planetary materials, and due to the presence of volatiles within its crystal structure (X-site), many recent studies have attempted to use apatite to constrain the volatile contents of planetary magmas and mantle sources [i.e., 1]. Experimental studies have investigated the apatite-melt partitioning behavior of F, Cl, and OH in basaltic systems [e.g., 2- 3], reporting that apatite-melt partitioning of volatiles is best described as exchange equilibria similar to Fe-Mg partitioning between olivine and silicate melt. However, exchange coefficients may vary as a function of temperature, pressure, melt composition, and/or oxygen fugacity. Furthermore, exchange coefficients may vary in portions of apatite compositional space where F, Cl, and OH do not mix ideally in apatite [3]. In these regions of ternary space, we anticipate that crystal chemistry could influence partitioning behavior. Consequently, we conducted experiments to investigate the effect of apatite crystal chemistry on apatite-melt partitioning of F, Cl, and OH.

Application of controller partitioning optimization procedure to integrated flight/propulsion control design for a STOVL aircraft

NASA Technical Reports Server (NTRS)

Garg, Sanjay; Schmidt, Phillip H.

1993-01-01

A parameter optimization framework has earlier been developed to solve the problem of partitioning a centralized controller into a decentralized, hierarchical structure suitable for integrated flight/propulsion control implementation. This paper presents results from the application of the controller partitioning optimization procedure to IFPC design for a Short Take-Off and Vertical Landing (STOVL) aircraft in transition flight. The controller partitioning problem and the parameter optimization algorithm are briefly described. Insight is provided into choosing various 'user' selected parameters in the optimization cost function such that the resulting optimized subcontrollers will meet the characteristics of the centralized controller that are crucial to achieving the desired closed-loop performance and robustness, while maintaining the desired subcontroller structure constraints that are crucial for IFPC implementation. The optimization procedure is shown to improve upon the initial partitioned subcontrollers and lead to performance comparable to that achieved with the centralized controller. This application also provides insight into the issues that should be addressed at the centralized control design level in order to obtain implementable partitioned subcontrollers.

Biogeochemical and Ecomorphological Niche Segregation of Mediterranean Woody Species along a Local Gradient.

PubMed

de la Riva, Enrique G; Marañón, Teodoro; Violle, Cyrille; Villar, Rafael; Pérez-Ramos, Ignacio M

2017-01-01

According with niche theory the species are specialized in different ecological niches, being able to coexist as result of a differential use of resources. In this context, the biogeochemical niche hypothesis proposes that species have an optimal elemental composition which results from the link between the chemical and morphological traits for the optimum plant functioning. Thus, and attending to the limiting similarity concept, different elemental composition and plant structure among co-occurring species may reduce competition, promoting different functional niches. Different functional habits associated with leaf life-span or growth forms are associated with different strategies for resource uptake, which could promote niche partitioning. In the present study, based on the biogeochemical niche concept and the use of resources in different proportions, we have focused on leaf traits (morphological and chemical) associated with resource uptake, and explored the niche partitioning among functional habits: leaf life-span (deciduous, evergreen, and semideciduous) and growth (tree, shrub, and arborescent-shrub). To this end, we have quantified the hypervolume of the leaf functional trait space (both structure and chemical composition) in a sample of 45 Mediterranean woody species from Sierra Morena Mountains (Spain) growing along a local soil resource gradient. Our results show consistent variation in functional space for woody communities distributed along the environmental gradient. Thus, communities dominated by deciduous trees with faster growth and a predominant acquisitive strategy were characteristic of bottom forests and showed highest leaf biogeochemical space. While semideciduous shrubs and evergreen (arborescent, trees) species, characterized by a conservative strategy, dominated ridge forests and showed smaller functional space. In addition, within each topographical zone or environment type, the foliar biogeochemical niche partitioning would underlie the species ability to coexist by diverging on leaf nutrient composition and resource uptake. Lower niche overlap among functional habits were found, which support that different growth forms and leaf life-habits may facilitate the coexistence of the woody species and niche partitioning along and within the gradient.

Spectral determination of concentrations of functionally diverse pigments in increasingly complex arctic tundra canopies.

PubMed

Boelman, Natalie T; Magney, Troy S; Logan, Barry A; Griffin, Kevin L; Eitel, Jan U H; Greaves, Heather; Prager, Case M; Vierling, Lee A

2016-09-01

As the Arctic warms, tundra vegetation is becoming taller and more structurally complex, as tall deciduous shrubs become increasingly dominant. Emerging studies reveal that shrubs exhibit photosynthetic resource partitioning, akin to forests, that may need accounting for in the "big leaf" net ecosystem exchange models. We conducted a lab experiment on sun and shade leaves from S. pulchra shrubs to determine the influence of both constitutive (slowly changing bulk carotenoid and chlorophyll pools) and facultative (rapidly changing xanthophyll cycle) pigment pools on a suite of spectral vegetation indices, to devise a rapid means of estimating within canopy resource partitioning. We found that: (1) the PRI of dark-adapted shade leaves (PRIo) was double that of sun leaves, and that PRIo was sensitive to variation among sun and shade leaves in both xanthophyll cycle pool size (V + A + Z) (r (2) = 0.59) and Chla/b (r (2) = 0.64); (2) A corrected PRI (difference between dark and illuminated leaves, ΔPRI) was more sensitive to variation among sun and shade leaves in changes to the epoxidation state of their xanthophyll cycle pigments (dEPS) (r (2) = 0.78, RMSE = 0.007) compared to the uncorrected PRI of illuminated leaves (PRI) (r (2) = 0.34, RMSE = 0.02); and (3) the SR680 index was correlated with each of (V + A + Z), lutein, bulk carotenoids, (V + A + Z)/(Chla + b), and Chla/b (r (2) range = 0.52-0.69). We suggest that ΔPRI be employed as a proxy for facultative pigment dynamics, and the SR680 for the estimation of constitutive pigment pools. We contribute the first Arctic-specific information on disentangling PRI-pigment relationships, and offer insight into how spectral indices can assess resource partitioning within shrub tundra canopies.

From creation and annihilation operators to statistics

NASA Astrophysics Data System (ADS)

Hoyuelos, M.

2018-01-01

A procedure to derive the partition function of non-interacting particles with exotic or intermediate statistics is presented. The partition function is directly related to the associated creation and annihilation operators that obey some specific commutation or anti-commutation relations. The cases of Gentile statistics, quons, Polychronakos statistics, and ewkons are considered. Ewkons statistics was recently derived from the assumption of free diffusion in energy space (Hoyuelos and Sisterna, 2016); an ideal gas of ewkons has negative pressure, a feature that makes them suitable for the description of dark energy.

Refolding and simultaneous purification by three-phase partitioning of recombinant proteins from inclusion bodies

PubMed Central

Raghava, Smita; Barua, Bipasha; Singh, Pradeep K.; Das, Mili; Madan, Lalima; Bhattacharyya, Sanchari; Bajaj, Kanika; Gopal, B.; Varadarajan, Raghavan; Gupta, Munishwar N.

2008-01-01

Many recombinant eukaryotic proteins tend to form insoluble aggregates called inclusion bodies, especially when expressed in Escherichia coli. We report the first application of the technique of three-phase partitioning (TPP) to obtain correctly refolded active proteins from solubilized inclusion bodies. TPP was used for refolding 12 different proteins overexpressed in E. coli. In each case, the protein refolded by TPP gave either higher refolding yield than the earlier reported method or succeeded where earlier efforts have failed. TPP-refolded proteins were characterized and compared to conventionally purified proteins in terms of their spectral characteristics and/or biological activity. The methodology is scaleable and parallelizable and does not require subsequent concentration steps. This approach may serve as a useful complement to existing refolding strategies of diverse proteins from inclusion bodies. PMID:18780821

Environmental and spatial drivers of taxonomic, functional, and phylogenetic characteristics of bat communities in human-modified landscapes.

PubMed

Cisneros, Laura M; Fagan, Matthew E; Willig, Michael R

2016-01-01

Assembly of species into communities following human disturbance (e.g., deforestation, fragmentation) may be governed by spatial (e.g., dispersal) or environmental (e.g., niche partitioning) mechanisms. Variation partitioning has been used to broadly disentangle spatial and environmental mechanisms, and approaches utilizing functional and phylogenetic characteristics of communities have been implemented to determine the relative importance of particular environmental (or niche-based) mechanisms. Nonetheless, few studies have integrated these quantitative approaches to comprehensively assess the relative importance of particular structuring processes. We employed a novel variation partitioning approach to evaluate the relative importance of particular spatial and environmental drivers of taxonomic, functional, and phylogenetic aspects of bat communities in a human-modified landscape in Costa Rica. Specifically, we estimated the amount of variation in species composition (taxonomic structure) and in two aspects of functional and phylogenetic structure (i.e., composition and dispersion) along a forest loss and fragmentation gradient that are uniquely explained by landscape characteristics (i.e., environment) or space to assess the importance of competing mechanisms. The unique effects of space on taxonomic, functional and phylogenetic structure were consistently small. In contrast, landscape characteristics (i.e., environment) played an appreciable role in structuring bat communities. Spatially-structured landscape characteristics explained 84% of the variation in functional or phylogenetic dispersion, and the unique effects of landscape characteristics significantly explained 14% of the variation in species composition. Furthermore, variation in bat community structure was primarily due to differences in dispersion of species within functional or phylogenetic space along the gradient, rather than due to differences in functional or phylogenetic composition. Variation among bat communities was related to environmental mechanisms, especially niche-based (i.e., environmental) processes, rather than spatial mechanisms. High variation in functional or phylogenetic dispersion, as opposed to functional or phylogenetic composition, suggests that loss or gain of niche space is driving the progressive loss or gain of species with particular traits from communities along the human-modified gradient. Thus, environmental characteristics associated with landscape structure influence functional or phylogenetic aspects of bat communities by effectively altering the ways in which species partition niche space.

Environmental and spatial drivers of taxonomic, functional, and phylogenetic characteristics of bat communities in human-modified landscapes

PubMed Central

Fagan, Matthew E.; Willig, Michael R.

2016-01-01

Background Assembly of species into communities following human disturbance (e.g., deforestation, fragmentation) may be governed by spatial (e.g., dispersal) or environmental (e.g., niche partitioning) mechanisms. Variation partitioning has been used to broadly disentangle spatial and environmental mechanisms, and approaches utilizing functional and phylogenetic characteristics of communities have been implemented to determine the relative importance of particular environmental (or niche-based) mechanisms. Nonetheless, few studies have integrated these quantitative approaches to comprehensively assess the relative importance of particular structuring processes. Methods We employed a novel variation partitioning approach to evaluate the relative importance of particular spatial and environmental drivers of taxonomic, functional, and phylogenetic aspects of bat communities in a human-modified landscape in Costa Rica. Specifically, we estimated the amount of variation in species composition (taxonomic structure) and in two aspects of functional and phylogenetic structure (i.e., composition and dispersion) along a forest loss and fragmentation gradient that are uniquely explained by landscape characteristics (i.e., environment) or space to assess the importance of competing mechanisms. Results The unique effects of space on taxonomic, functional and phylogenetic structure were consistently small. In contrast, landscape characteristics (i.e., environment) played an appreciable role in structuring bat communities. Spatially-structured landscape characteristics explained 84% of the variation in functional or phylogenetic dispersion, and the unique effects of landscape characteristics significantly explained 14% of the variation in species composition. Furthermore, variation in bat community structure was primarily due to differences in dispersion of species within functional or phylogenetic space along the gradient, rather than due to differences in functional or phylogenetic composition. Discussion Variation among bat communities was related to environmental mechanisms, especially niche-based (i.e., environmental) processes, rather than spatial mechanisms. High variation in functional or phylogenetic dispersion, as opposed to functional or phylogenetic composition, suggests that loss or gain of niche space is driving the progressive loss or gain of species with particular traits from communities along the human-modified gradient. Thus, environmental characteristics associated with landscape structure influence functional or phylogenetic aspects of bat communities by effectively altering the ways in which species partition niche space. PMID:27761338

Iron Partitioning in Ferropericlase and Consequences for the Magma Ocean.

NASA Astrophysics Data System (ADS)

Braithwaite, J. W. H.; Stixrude, L. P.; Holmstrom, E.; Pinilla, C.

2016-12-01

The relative buoyancy of crystals and liquid is likely to exert a strong influence on the thermal and chemical evolution of the magma ocean. Theory indicates that liquids approach, but do not exceed the density of iso-chemical crystals in the deep mantle. The partitioning of heavy elements, such as Fe, is therefore likely to control whether crystals sink or float. While some experimental results exist, our knowledge of silicate liquid-crystal element partitioning is still limited in the deep mantle. We have developed a method for computing the Mg-Fe partitioning of Fe in such systems. We have focused initially on ferropericlase, as a relatively simple system where the buoyancy effects of Fe partitioning are likely to be large. The method is based on molecular dynamics driven by density functional theory (spin polarized, PBEsol+U). We compute the free energy of Mg for Fe substitution in simulations of liquid and B1 crystalline phases via adiabatic switching. We investigate the dependence of partitioning on pressure, temperature, and iron concentration. We find that the liquid is denser than the coexisting crystalline phase at all conditions studies. We also find that the high-spin to low-spin transition in the crystal and the liquid, have an important influence on partitioning behavior.

Adventures in Topological Field Theory

NASA Astrophysics Data System (ADS)

Horne, James H.

1990-01-01

This thesis consists of 5 parts. In part I, the topological Yang-Mills theory and the topological sigma model are presented in a superspace formulation. This greatly simplifies the field content of the theories, and makes the Q-invariance more obvious. The Feynman rules for the topological Yang -Mills theory are derived. We calculate the one-loop beta-functions of the topological sigma model in superspace. The lattice version of these theories is presented. The self-duality constraints of both models lead to spectrum doubling. In part II, we show that conformally invariant gravity in three dimensions is equivalent to the Yang-Mills gauge theory of the conformal group in three dimensions, with a Chern-Simons action. This means that conformal gravity is finite and exactly soluble. In part III, we derive the skein relations for the fundamental representations of SO(N), Sp(2n), Su(m| n), and OSp(m| 2n). These relations can be used recursively to calculate the expectation values of Wilson lines in three-dimensional Chern-Simons gauge theory with these gauge groups. A combination of braiding and tying of Wilson lines completely describes the skein relations. In part IV, we show that the k = 1 two dimensional gravity amplitudes at genus 3 agree precisely with the results from intersection theory on moduli space. Predictions for the genus 4 intersection numbers follow from the two dimensional gravity theory. In part V, we discuss the partition function in two dimensional gravity. For the one matrix model at genus 2, we use the partition function to derive a recursion relation. We show that the k = 1 amplitudes completely determine the partition function at arbitrary genus. We present a conjecture for the partition function for the arbitrary topological field theory coupled to topological gravity.

An efficient sampling approach for variance-based sensitivity analysis based on the law of total variance in the successive intervals without overlapping

NASA Astrophysics Data System (ADS)

Yun, Wanying; Lu, Zhenzhou; Jiang, Xian

2018-06-01

To efficiently execute the variance-based global sensitivity analysis, the law of total variance in the successive intervals without overlapping is proved at first, on which an efficient space-partition sampling-based approach is subsequently proposed in this paper. Through partitioning the sample points of output into different subsets according to different inputs, the proposed approach can efficiently evaluate all the main effects concurrently by one group of sample points. In addition, there is no need for optimizing the partition scheme in the proposed approach. The maximum length of subintervals is decreased by increasing the number of sample points of model input variables in the proposed approach, which guarantees the convergence condition of the space-partition approach well. Furthermore, a new interpretation on the thought of partition is illuminated from the perspective of the variance ratio function. Finally, three test examples and one engineering application are employed to demonstrate the accuracy, efficiency and robustness of the proposed approach.

Stability of coefficients in the Kronecker product of a hook and a rectangle

NASA Astrophysics Data System (ADS)

Ballantine, Cristina M.; Hallahan, William T.

2016-02-01

We use recent work of Jonah Blasiak (2012 arXiv:1209.2018) to prove a stability result for the coefficients in the Kronecker product of two Schur functions: one indexed by a hook partition and one indexed by a rectangle partition. We also give nearly sharp bounds for the size of the partition starting with which the Kronecker coefficients are stable. Moreover, we show that once the bound is reached, no new Schur functions appear in the decomposition of Kronecker product. We call this property superstability. Thus, one can recover the Schur decomposition of the Kronecker product from the smallest case in which the superstability holds. The bound for superstability is sharp. Our study of this particular case of the Kronecker product is motivated by its usefulness for the understanding of the quantum Hall effect (Scharf T et al 1994 J. Phys. A: Math. Gen 27 4211-9).

VizieR Online Data Catalog: Partition functions for molecules and atoms (Barklem+, 2016)

NASA Astrophysics Data System (ADS)

Barklem, P. S.; Collet, R.

2016-02-01

The results and input data are presented in the following files. Table 1 contains dissociation energies from the literature, and final adopted values, for 291 molecules. The literature values are from the compilations of Huber & Herzberg (1979, Constants of Diatomic Molecules (Van Nostrand Reinhold), Luo (2007, Comprehensive Handbook of Chemical Bond Energies (CRC Press)) and G2 theory calculations of Curtiss et al. (1991, J. Chem. Phys., 94, 7221). Table 2 contains the input data for the molecular calculations including adopted dissociation energy, nuclear spins, molecular spectroscopic constants and their sources. There are 291 files, one for each molecule, labelled by the molecule name. The various molecular spectroscopic constants are as defined in the paper. Table 4 contains the first, second and third ionisation energies for all chemical elements from H to U. The data comes from the CRC Handbook of Chemistry and Physics (Haynes, W.M. 2010, CRC Handbook of Chemistry and Physics, 91st edn. (CRC Press, Taylor and Francis Group)). Table 5a contains a list of keys to bibliographic references for the atomic energy level data that was extracted from NIST Atomic Spectra Database and used in the present work to compute atomic partition functions. The citation keys are abbreviations of the full bibliographic references which are made available in Table 5b in BibTeX format. Table 5b contains the full bibliographic references for the atomic energy level data that was extracted from the NIST Atomic Spectra Database. Table 6 contains tabulated partition function data as a function of temperature for 291 molecules. Table 7 contains tabulated equilibrium constant data as a function of temperature for 291 molecules. Table 8 contains tabulated partition function data as a function of temperature for 284 atoms and ions. The paper should be consulted for further details. (10 data files).

Temperature-mortality relationship in dairy cattle in France based on an iso-hygro-thermal partition of the territory

NASA Astrophysics Data System (ADS)

Morignat, Eric; Gay, Emilie; Vinard, Jean-Luc; Calavas, Didier; Hénaux, Viviane

2017-11-01

The issue of global warming and more specifically its health impact on populations is increasingly concerning. The aim of our study was to evaluate the impact of temperature on dairy cattle mortality in France during the warm season (April-August). We therefore devised and implemented a spatial partitioning method to divide France into areas in which weather conditions were homogeneous, combining a multiple factor analysis with a clustering method using both weather and spatial data. We then used time-series regressions (2001-2008) to model the relationship between temperature humidity index (an index representing the temperature corrected by the relative humidity) and dairy cattle mortality within these areas. We found a significant effect of heat on dairy cattle mortality, but also an effect of cooler temperatures (to a lesser extent in some areas), which leads to a U-shaped relationship in the studied areas. Our partitioning approach based on weather criteria, associated with classic clustering methods, may contribute to better estimating temperature effects, a critical issue for animal health and welfare. Beyond the interest of its use in animal health, this approach can also be of interest in several situations in the frame of human health.

Leaf nitrogen assimilation and partitioning differ among subtropical forest plants in response to canopy addition of nitrogen treatments

Treesearch

Nan Liu; Shuhua Wu; Qinfeng Guo; Jiaxin Wang; Ce Cao; Jun Wang

2018-01-01

Global increases in nitrogen deposition may alter forest structure and function by interferingwith plant nitrogen metabolism (e.g., assimilation and partitioning) and subsequent carbon assimilation, but it is unclear how these responses to nitrogen deposition differ among species. In this study, we conducted a 2-year experiment to investigate the effects of canopy...

Quantifying the equilibrium partitioning of substituted polycyclic aromatic hydrocarbons in aerosols and clouds using COSMOtherm.

PubMed

Awonaike, Boluwatife; Wang, Chen; Goss, Kai-Uwe; Wania, Frank

2017-03-22

Functional groups attached to polycyclic aromatic hydrocarbons (PAHs) can significantly modify the environmental fate of the parent compound. Equilibrium partition coefficients, which are essential for describing the environmental phase distribution of a compound, are largely unavailable for substituted PAHs (SPAHs). Here, COSMOtherm, a software based on quantum-chemical calculations is used to estimate the atmospherically relevant partition coefficients between the gas phase, the aqueous bulk phase, the water surface and the water insoluble organic matter phase, as well as the salting-out coefficients, for naphthalene, anthracene, phenanthrene, benz(a)anthracene, benzo(a)pyrene and dibenz(a,h)anthracene and 62 of their substituted counterparts. They serve as input parameters for the calculation of equilibrium phase distribution of these compounds in aerosols and clouds. Our results, which were compared with available experimental data, show that the effect of salts, the adsorption to the water surface and the dissolution in a bulk aqueous phase can be safely neglected when estimating the gas-particle partitioning of SPAHs in aerosols. However, for small PAHs with more than one polar functional group the aqueous phase can be the dominant reservoir in a cloud.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pierce, D. T.; Coughlin, D. R.; Williamson, D. L.

Quenching and partitioning (Q&P) produces steel microstructures with martensite and austenite that exhibit promising property combinations for third generation advanced high strength steels. Understanding the kinetics of reactions that compete for available carbon, such as carbide formation, is critical for alloying and processing design and achieving austenite enrichment and retention during Q&P. Mössbauer effect spectroscopy (MES) was used to characterize Q&P microstructures in a 0.38C-1.54Mn-1.48Si wt.% steel after quenching to 225 °C and partitioning at 400 °C for 10 or 300 s, with an emphasis on transition carbides. The recoilless fraction for η-carbide was calculated and a correction for saturationmore » of the MES absorption spectrum was applied, making quantitative measurements of small amounts of η-carbide, including non-stoichiometric η-carbide, possible in Q&P microstructures. Complementary transmission electron microscopy confirmed the presence of η-carbides, and MES and X-ray diffraction were used to characterize the austenite. The amount of η-carbide formed during Q&P ranged from 1.4 to 2.4 at.%, accounting for a substantial portion (~24% to 41%) of the bulk carbon content of the steel. The amount (5.0 at.%) of η-carbide that formed after quenching and tempering (Q&T) at 400 °C for 300 s was significantly greater than after partitioning at 400 °C for 300 s (2.4 at.%), suggesting that carbon partitioning from martensite to austenite occurs in conjunction with η-carbide formation during Q&P in these specimens.« less

Condensate fluctuations of interacting Bose gases within a microcanonical ensemble.

PubMed

Wang, Jianhui; He, Jizhou; Ma, Yongli

2011-05-01

Based on counting statistics and Bogoliubov theory, we present a recurrence relation for the microcanonical partition function for a weakly interacting Bose gas with a finite number of particles in a cubic box. According to this microcanonical partition function, we calculate numerically the distribution function, condensate fraction, and condensate fluctuations for a finite and isolated Bose-Einstein condensate. For ideal and weakly interacting Bose gases, we compare the condensate fluctuations with those in the canonical ensemble. The present approach yields an accurate account of the condensate fluctuations for temperatures close to the critical region. We emphasize that the interactions between excited atoms turn out to be important for moderate temperatures.

Black holes in higher spin supergravity

NASA Astrophysics Data System (ADS)

Datta, Shouvik; David, Justin R.

2013-07-01

We study black hole solutions in Chern-Simons higher spin supergravity based on the superalgebra sl(3|2). These black hole solutions have a U(1) gauge field and a spin 2 hair in addition to the spin 3 hair. These additional fields correspond to the R-symmetry charges of the supergroup sl(3|2). Using the relation between the bulk field equations and the Ward identities of a CFT with {N} = 2 super- {{{W}}_3} symmetry, we identify the bulk charges and chemical potentials with those of the boundary CFT. From these identifications we see that a suitable set of variables to study this black hole is in terms of the charges present in three decoupled bosonic sub-algebras of the {N} = 2 super- {{{W}}_3} algebra. The entropy and the partition function of these R-charged black holes are then evaluated in terms of the charges of the bulk theory as well as in terms of its chemical potentials. We then compute the partition function in the dual CFT and find exact agreement with the bulk partition function.

An in situ approach to study trace element partitioning in the laser heated diamond anvil cell

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petitgirard, S.; Mezouar, M.; Borchert, M.

2012-01-15

Data on partitioning behavior of elements between different phases at in situ conditions are crucial for the understanding of element mobility especially for geochemical studies. Here, we present results of in situ partitioning of trace elements (Zr, Pd, and Ru) between silicate and iron melts, up to 50 GPa and 4200 K, using a modified laser heated diamond anvil cell (DAC). This new experimental set up allows simultaneous collection of x-ray fluorescence (XRF) and x-ray diffraction (XRD) data as a function of time using the high pressure beamline ID27 (ESRF, France). The technique enables the simultaneous detection of sample meltingmore » based to the appearance of diffuse scattering in the XRD pattern, characteristic of the structure factor of liquids, and measurements of elemental partitioning of the sample using XRF, before, during and after laser heating in the DAC. We were able to detect elements concentrations as low as a few ppm level (2-5 ppm) on standard solutions. In situ measurements are complimented by mapping of the chemical partitions of the trace elements after laser heating on the quenched samples to constrain the partitioning data. Our first results indicate a strong partitioning of Pd and Ru into the metallic phase, while Zr remains clearly incompatible with iron. This novel approach extends the pressure and temperature range of partitioning experiments derived from quenched samples from the large volume presses and could bring new insight to the early history of Earth.« less

Correcting length-frequency distributions for imperfect detection

USGS Publications Warehouse

Breton, André R.; Hawkins, John A.; Winkelman, Dana L.

2013-01-01

Sampling gear selects for specific sizes of fish, which may bias length-frequency distributions that are commonly used to assess population size structure, recruitment patterns, growth, and survival. To properly correct for sampling biases caused by gear and other sources, length-frequency distributions need to be corrected for imperfect detection. We describe a method for adjusting length-frequency distributions when capture and recapture probabilities are a function of fish length, temporal variation, and capture history. The method is applied to a study involving the removal of Smallmouth Bass Micropterus dolomieu by boat electrofishing from a 38.6-km reach on the Yampa River, Colorado. Smallmouth Bass longer than 100 mm were marked and released alive from 2005 to 2010 on one or more electrofishing passes and removed on all other passes from the population. Using the Huggins mark–recapture model, we detected a significant effect of fish total length, previous capture history (behavior), year, pass, year×behavior, and year×pass on capture and recapture probabilities. We demonstrate how to partition the Huggins estimate of abundance into length frequencies to correct for these effects. Uncorrected length frequencies of fish removed from Little Yampa Canyon were negatively biased in every year by as much as 88% relative to mark–recapture estimates for the smallest length-class in our analysis (100–110 mm). Bias declined but remained high even for adult length-classes (≥200 mm). The pattern of bias across length-classes was variable across years. The percentage of unadjusted counts that were below the lower 95% confidence interval from our adjusted length-frequency estimates were 95, 89, 84, 78, 81, and 92% from 2005 to 2010, respectively. Length-frequency distributions are widely used in fisheries science and management. Our simple method for correcting length-frequency estimates for imperfect detection could be widely applied when mark–recapture data are available.

Gate-tunable current partition in graphene-based topological zero lines

NASA Astrophysics Data System (ADS)

Wang, Ke; Ren, Yafei; Deng, Xinzhou; Yang, Shengyuan A.; Jung, Jeil; Qiao, Zhenhua

2017-06-01

We demonstrate new mechanisms for gate-tunable current partition at topological zero-line intersections in a graphene-based current splitter. Based on numerical calculations of the nonequilibrium Green's functions and Landauer-Büttiker formula, we show that the presence of a perpendicular magnetic field on the order of a few Teslas allows for carrier sign dependent current routing. In the zero-field limit the control on current routing and partition can be achieved within a range of 10-90 % of the total incoming current by tuning the carrier density at tilted intersections or by modifying the relative magnitude of the bulk band gaps via gate voltage. We discuss the implications of our findings in the design of topological zero-line networks where finite orbital magnetic moments are expected when the current partition is asymmetric.

On global optimization using an estimate of Lipschitz constant and simplicial partition

NASA Astrophysics Data System (ADS)

Gimbutas, Albertas; Žilinskas, Antanas

2016-10-01

A new algorithm is proposed for finding the global minimum of a multi-variate black-box Lipschitz function with an unknown Lipschitz constant. The feasible region is initially partitioned into simplices; in the subsequent iteration, the most suitable simplices are selected and bisected via the middle point of the longest edge. The suitability of a simplex for bisection is evaluated by minimizing of a surrogate function which mimics the lower bound for the considered objective function over that simplex. The surrogate function is defined using an estimate of the Lipschitz constant and the objective function values at the vertices of a simplex. The novelty of the algorithm is the sophisticated method of estimating the Lipschitz constant, and the appropriate method to minimize the surrogate function. The proposed algorithm was tested using 600 random test problems of different complexity, showing competitive results with two popular advanced algorithms which are based on similar assumptions.

VizieR Online Data Catalog: Thermodynamic quantities of molecular hydrogen (Popovas+, 2016)

NASA Astrophysics Data System (ADS)

Popovas, A.; Jorgensen, U. G.

2016-07-01

New partition functions for equilibrium, normal, and ortho and para hydrogen are calculated and thermodynamic quantities are reported for the temperature range 1-20000K. Our results are compared to previous estimates in the literature. The calculations are not limited to the ground electronic state, but include all bound and quasi-bound levels of excited electronic states. Dunham coefficients of these states of H2 are also reported. Reported internal partition functions and thermodynamic quantities in the present work are shown to be more accurate than previously available data. (4 data files).

Recursions for the exchangeable partition function of the seedbank coalescent.

PubMed

Kurt, Noemi; Rafler, Mathias

2017-04-01

For the seedbank coalescent with mutation under the infinite alleles assumption, which describes the gene genealogy of a population with a strong seedbank effect subject to mutations, we study the distribution of the final partition with mutation. This generalizes the coalescent with freeze by Dong et al. (2007) to coalescents where ancestral lineages are blocked from coalescing. We derive an implicit recursion which we show to have a unique solution and give an interpretation in terms of absorption problems of a random walk. Moreover, we derive recursions for the distribution of the number of blocks in the final partition. Copyright © 2017 Elsevier Inc. All rights reserved.

Incorrectly Interpreting the Carbon Mass Balance Technique Leads to Biased Emissions Estimates from Global Vegetation Fires

NASA Astrophysics Data System (ADS)

Surawski, N. C.; Sullivan, A. L.; Roxburgh, S. H.; Meyer, M.; Polglase, P. J.

2016-12-01

Vegetation fires are a complex phenomenon and have a range of global impacts including influences on climate. Even though fire is a necessary disturbance for the maintenance of some ecosystems, a range of anthropogenically deleterious consequences are associated with it, such as damage to assets and infrastructure, loss of life, as well as degradation to air quality leading to negative impacts on human health. Estimating carbon emissions from fire relies on a carbon mass balance technique which has evolved with two different interpretations in the fire emissions community. Databases reporting global fire emissions estimates use an approach based on `consumed biomass' which is an approximation to the biogeochemically correct `burnt carbon' approach. Disagreement between the two methods occurs because the `consumed biomass' accounting technique assumes that all burnt carbon is volatilized and emitted. By undertaking a global review of the fraction of burnt carbon emitted to the atmosphere, we show that the `consumed biomass' accounting approach overestimates global carbon emissions by 4.0%, or 100 Teragrams, annually. The required correction is significant and represents 9% of the net global forest carbon sink estimated annually. To correctly partition burnt carbon between that emitted to the atmosphere and that remaining as a post-fire residue requires the post-burn carbon content to be estimated, which is quite often not undertaken in atmospheric emissions studies. To broaden our understanding of ecosystem carbon fluxes, it is recommended that the change in carbon content associated with burnt residues be accounted for. Apart from correctly partitioning burnt carbon between the emitted and residue pools, it enables an accounting approach which can assess the efficacy of fire management operations targeted at sequestering carbon from fire. These findings are particularly relevant for the second commitment period for the Kyoto protocol, since improved landscape fire management can now be accounted for in the land use and forestry sector.

Combining Satellite Ocean Color and Hydrodynamic Model Uncertainties in Bio-Optical Forecasts

DTIC Science & Technology

2014-04-03

observed chlorophyll distribution for that day (MODIS Image for October 17, 2011), without regard to sign, I.e., IFigs. 11(c)-11(a)l. Black pixels indicate...time using the current field from the model. Uncertainties in both the satellite chlorophyll values and the currents from the circulation model impact...ensemole techniques to partition the chlorophyll uncertainties into components due to atmospheric correction and bio-optical inversion. By combining

Integrated Modular Avionics for Spacecraft: Earth Observation Use Case Demonstrator

NASA Astrophysics Data System (ADS)

Deredempt, Marie-Helene; Rossignol, Alain; Hyounet, Philippe

2013-08-01

Integrated Modular Avionics (IMA) for Space, as European Space Agency initiative, aimed to make applicable to space domain the time and space partitioning concepts and particularly the ARINC 653 standard [1][2]. Expected benefits of such an approach are development flexibility, capability to provide differential V&V for different criticality level functionalities and to integrate late or In-Orbit delivery. This development flexibility could improve software subcontracting, industrial organization and software reuse. Time and space partitioning technique facilitates integration of software functions as black boxes and integration of decentralized function such as star tracker in On Board Computer to save mass and power by limiting electronics resources. In aeronautical domain, Integrated Modular Avionics architecture is based on a network of LRU (Line Replaceable Unit) interconnected by AFDX (Avionic Full DupleX). Time and Space partitioning concept is applicable to LRU and provides independent partitions which inter communicate using ARINC 653 communication ports. Using End System (LRU component) intercommunication between LRU is managed in the same way than intercommunication between partitions in LRU. In such architecture an application developed using only communication port can be integrated in an LRU or another one without impacting the global architecture. In space domain, a redundant On Board Computer controls (ground monitoring TM) and manages the platform (ground command TC) in terms of power, solar array deployment, attitude, orbit, thermal, maintenance, failure detection and recovery isolation. In addition, Payload units and platform units such as RIU, PCDU, AOCS units (Star tracker, Reaction wheels) are considered in this architecture. Interfaces are mainly realized through MIL-STD-1553B busses and SpaceWire and this could be considered as the main constraint for IMA implementation in space domain. During the first phase of IMA SP project, ARINC653 impact was analyzed. Requirements and architecture for space domain were defined [3][4] and System Executive platforms (based on Xtratum, Pike OS, and AIR) were developed with RTEMS as Guest OS. This paper focuses on the demonstrator developed by Astrium as part of IMA SP project. This demonstrator has the objective to confirm operational software partitioning feasibility above Xtratum System Executive Platform with acceptable CPU overhead.

On the enrichment of hydrophobic organic compounds in fog droplets

NASA Astrophysics Data System (ADS)

Valsaraj, K. T.; Thoma, G. J.; Reible, D. D.; Thibodeaux, L. J.

The unusual degree of enrichment of hydrophobic organics in fogwater droplets reported by several investigators can be interpreted as a result of (a) the effects of temperature correction on the reported enrichment factors, (b) the effects of colloidal organic matter (both filterable and non-filterable) in fog water and (c) the effects of the large air-water interfacial adsorption of neutral hydrophobic organics on the tiny fog droplets. The enrichment factor was directly correlated to the hydrophobicity (or the activity coefficient in water) of the compounds, as indicated by their octanol-water partition constants. Compounds with large octanol-water partition coefficients (high activity coefficients in water) showed the largest enrichment. Available experimental data on the adsorption of hydrophobic compounds at the air-water interface and on colloidal organic carbon were used to show that the large specific air-water interfacial areas of fog droplets contribute significantly to the enrichment factor.

High-performance parallel analysis of coupled problems for aircraft propulsion

NASA Technical Reports Server (NTRS)

Felippa, C. A.; Farhat, C.; Lanteri, S.; Maman, N.; Piperno, S.; Gumaste, U.

1994-01-01

This research program deals with the application of high-performance computing methods for the analysis of complete jet engines. We have entitled this program by applying the two dimensional parallel aeroelastic codes to the interior gas flow problem of a bypass jet engine. The fluid mesh generation, domain decomposition, and solution capabilities were successfully tested. We then focused attention on methodology for the partitioned analysis of the interaction of the gas flow with a flexible structure and with the fluid mesh motion that results from these structural displacements. This is treated by a new arbitrary Lagrangian-Eulerian (ALE) technique that models the fluid mesh motion as that of a fictitious mass-spring network. New partitioned analysis procedures to treat this coupled three-component problem are developed. These procedures involved delayed corrections and subcycling. Preliminary results on the stability, accuracy, and MPP computational efficiency are reported.

H.264 Layered Coded Video over Wireless Networks: Channel Coding and Modulation Constraints

NASA Astrophysics Data System (ADS)

Ghandi, M. M.; Barmada, B.; Jones, E. V.; Ghanbari, M.

2006-12-01

This paper considers the prioritised transmission of H.264 layered coded video over wireless channels. For appropriate protection of video data, methods such as prioritised forward error correction coding (FEC) or hierarchical quadrature amplitude modulation (HQAM) can be employed, but each imposes system constraints. FEC provides good protection but at the price of a high overhead and complexity. HQAM is less complex and does not introduce any overhead, but permits only fixed data ratios between the priority layers. Such constraints are analysed and practical solutions are proposed for layered transmission of data-partitioned and SNR-scalable coded video where combinations of HQAM and FEC are used to exploit the advantages of both coding methods. Simulation results show that the flexibility of SNR scalability and absence of picture drift imply that SNR scalability as modelled is superior to data partitioning in such applications.

Quantifying the Correctness, Computational Complexity, and Security of Privacy-Preserving String Comparators for Record Linkage

PubMed Central

Durham, Elizabeth; Xue, Yuan; Kantarcioglu, Murat; Malin, Bradley

2011-01-01

Record linkage is the task of identifying records from disparate data sources that refer to the same entity. It is an integral component of data processing in distributed settings, where the integration of information from multiple sources can prevent duplication and enrich overall data quality, thus enabling more detailed and correct analysis. Privacy-preserving record linkage (PPRL) is a variant of the task in which data owners wish to perform linkage without revealing identifiers associated with the records. This task is desirable in various domains, including healthcare, where it may not be possible to reveal patient identity due to confidentiality requirements, and in business, where it could be disadvantageous to divulge customers' identities. To perform PPRL, it is necessary to apply string comparators that function in the privacy-preserving space. A number of privacy-preserving string comparators (PPSCs) have been proposed, but little research has compared them in the context of a real record linkage application. This paper performs a principled and comprehensive evaluation of six PPSCs in terms of three key properties: 1) correctness of record linkage predictions, 2) computational complexity, and 3) security. We utilize a real publicly-available dataset, derived from the North Carolina voter registration database, to evaluate the tradeoffs between the aforementioned properties. Among our results, we find that PPSCs that partition, encode, and compare strings yield highly accurate record linkage results. However, as a tradeoff, we observe that such PPSCs are less secure than those that map and compare strings in a reduced dimensional space. PMID:22904698

Quantifying the Correctness, Computational Complexity, and Security of Privacy-Preserving String Comparators for Record Linkage.

PubMed

Durham, Elizabeth; Xue, Yuan; Kantarcioglu, Murat; Malin, Bradley

2012-10-01

Record linkage is the task of identifying records from disparate data sources that refer to the same entity. It is an integral component of data processing in distributed settings, where the integration of information from multiple sources can prevent duplication and enrich overall data quality, thus enabling more detailed and correct analysis. Privacy-preserving record linkage (PPRL) is a variant of the task in which data owners wish to perform linkage without revealing identifiers associated with the records. This task is desirable in various domains, including healthcare, where it may not be possible to reveal patient identity due to confidentiality requirements, and in business, where it could be disadvantageous to divulge customers' identities. To perform PPRL, it is necessary to apply string comparators that function in the privacy-preserving space. A number of privacy-preserving string comparators (PPSCs) have been proposed, but little research has compared them in the context of a real record linkage application. This paper performs a principled and comprehensive evaluation of six PPSCs in terms of three key properties: 1) correctness of record linkage predictions, 2) computational complexity, and 3) security. We utilize a real publicly-available dataset, derived from the North Carolina voter registration database, to evaluate the tradeoffs between the aforementioned properties. Among our results, we find that PPSCs that partition, encode, and compare strings yield highly accurate record linkage results. However, as a tradeoff, we observe that such PPSCs are less secure than those that map and compare strings in a reduced dimensional space.

A Self-Stabilizing Synchronization Protocol for Arbitrary Digraphs

NASA Technical Reports Server (NTRS)

Malekpour, Mahyar R.

2011-01-01

This paper presents a self-stabilizing distributed clock synchronization protocol in the absence of faults in the system. It is focused on the distributed clock synchronization of an arbitrary, non-partitioned digraph ranging from fully connected to 1-connected networks of nodes while allowing for differences in the network elements. This protocol does not rely on assumptions about the initial state of the system, other than the presence of at least one node, and no central clock or a centrally generated signal, pulse, or message is used. Nodes are anonymous, i.e., they do not have unique identities. There is no theoretical limit on the maximum number of participating nodes. The only constraint on the behavior of the node is that the interactions with other nodes are restricted to defined links and interfaces. This protocol deterministically converges within a time bound that is a linear function of the self-stabilization period. We present an outline of a deductive proof of the correctness of the protocol. A bounded model of the protocol was mechanically verified for a variety of topologies. Results of the mechanical proof of the correctness of the protocol are provided. The model checking results have verified the correctness of the protocol as they apply to the networks with unidirectional and bidirectional links. In addition, the results confirm the claims of determinism and linear convergence. As a result, we conjecture that the protocol solves the general case of this problem. We also present several variations of the protocol and discuss that this synchronization protocol is indeed an emergent system.

Effect of partition board color on mood and autonomic nervous function.

PubMed

Sakuragi, Sokichi; Sugiyama, Yoshiki

2011-12-01

The purpose of this study was to evaluate the effects of the presence or absence (control) of a partition board and its color (red, yellow, blue) on subjective mood ratings and changes in autonomic nervous system indicators induced by a video game task. The increase in the mean Profile of Mood States (POMS) Fatigue score and mean Oppressive feeling rating after the task was lowest with the blue partition board. Multiple-regression analysis identified oppressive feeling and error scores on the second half of the task as statistically significant contributors to Fatigue. While explanatory variables were limited to the physiological indices, multiple-regression analysis identified a significant contribution of autonomic reactivity (assessed by heart rate variability) to Fatigue. These results suggest that a blue partition board would reduce task-induced subjective fatigue, in part by lowering the oppressive feeling of being enclosed during the task, possibly by increasing autonomic reactivity.

Diffusion, phase equilibria and partitioning experiments in the Ni-Fe-Ru system

NASA Technical Reports Server (NTRS)

Blum, Joel D.; Wasserburg, G. J.; Hutcheon, I. D.; Beckett, J. R.; Stolper, E. M.

1989-01-01

Results are presented on thin-film diffusion experiments designed to investigate phase equilibria in systems containing high concentrations of Pt-group elements, such as Ni-Fe-Ru-rich systems containing Pt, at temperatures of 1273, 1073, and 873 K. The rate of Ru diffusion in Ni was determined as a function of temperature, and, in addition, the degree of Pt and Ir partitioning between phases in a Ni-Fe-Ru-rich system and of V between phases in a Ni-Fe-O-rich system at 873 were determined. It was found that Pt preferentially partitions into the (gamma)Ni-Fe phase, whereas Ir prefers the (epsilon)Ru-Fe phase. V partitions strongly into Fe oxides relative to (gamma)Ni-Fe. These results have direct application to the origin and thermal history of the alloys rich in Pt-group elements in meteorites.

Parameterizing the equilibrium distribution of chemicals between the dissolved, solid particulate matter, and colloidal matter compartments in aqueous systems

USGS Publications Warehouse

Pankow, J.F.; McKenzie, S.W.

1991-01-01

The manner in which a chemical material partitions among the dissolved (D), participate (P), and colloidal (C) phases affects both its chemical and physical behavior in the aquatic environment. The fractions of the chemical that are present in each of these three phases will be determined by the values of two simple parameters, KpSp/??w and KcSc/??w. The variables Kp and Kc are the particle/water and colloid/water partition constants (mL/g), respectively, Sp and Sc are the volume concentrations of particulate and colloidal material (mg/L), respectively, and ??w is the fractional volume of the system that is aqueous. This parameterization allows a rapid overview of how partitioning (1) changes as a function of chemical partitioning properties and water type, (2) affects apparent partition constants (i.e., Kpapp values) computed between the particulate phase and the remainder of the system, and (3) causes Kpapp values to become independent of chemical properties at high values of KcSc/??w. ?? 1991 American Chemical Society.

Effect of water on the fluorine and chlorine partitioning behavior between olivine and silicate melt.

PubMed

Joachim, Bastian; Stechern, André; Ludwig, Thomas; Konzett, Jürgen; Pawley, Alison; Ruzié-Hamilton, Lorraine; Clay, Patricia L; Burgess, Ray; Ballentine, Christopher J

2017-01-01

Halogens show a range from moderate (F) to highly (Cl, Br, I) volatile and incompatible behavior, which makes them excellent tracers for volatile transport processes in the Earth's mantle. Experimentally determined fluorine and chlorine partitioning data between mantle minerals and silicate melt enable us to estimate Mid Ocean Ridge Basalt (MORB) and Ocean Island Basalt (OIB) source region concentrations for these elements. This study investigates the effect of varying small amounts of water on the fluorine and chlorine partitioning behavior at 1280 °C and 0.3 GPa between olivine and silicate melt in the Fe-free CMAS+F-Cl-Br-I-H 2 O model system. Results show that, within the uncertainty of the analyses, water has no effect on the chlorine partitioning behavior for bulk water contents ranging from 0.03 (2) wt% H 2 O (D Cl ol/melt = 1.6 ± 0.9 × 10 -4 ) to 0.33 (6) wt% H 2 O (D Cl ol/melt = 2.2 ± 1.1 × 10 -4 ). Consequently, with the effect of pressure being negligible in the uppermost mantle (Joachim et al. Chem Geol 416:65-78, 2015), temperature is the only parameter that needs to be considered for the determination of chlorine partition coefficients between olivine and melt at least in the simplified iron-free CMAS+F-Cl-Br-I-H 2 O system. In contrast, the fluorine partition coefficient increases linearly in this range and may be described at 1280 °C and 0.3 GPa with ( R 2  = 0.99): [Formula: see text]. The observed fluorine partitioning behavior supports the theory suggested by Crépisson et al. (Earth Planet Sci Lett 390:287-295, 2014) that fluorine and water are incorporated as clumped OH/F defects in the olivine structure. Results of this study further suggest that fluorine concentration estimates in OIB source regions are at least 10% lower than previously expected (Joachim et al. Chem Geol 416:65-78, 2015), implying that consideration of the effect of water on the fluorine partitioning behavior between Earth's mantle minerals and silicate melt is vital for a correct estimation of fluorine abundances in OIB source regions. Estimates for MORB source fluorine concentrations as well as chlorine abundances in both mantle source regions are within uncertainty not affected by the presence of water.

The Use of Dried Blood Spots for Pharmacokinetic Monitoring of Vemurafenib Treatment in Melanoma Patients.

PubMed

Nijenhuis, Cynthia M; Huitema, Alwin D R; Marchetti, Serena; Blank, Christian; Haanen, John B A G; van Thienen, Johannes V; Rosing, Hilde; Schellens, Jan H M; Beijnen, Jos H

2016-10-01

Pharmacokinetic monitoring is increasingly becoming an important part of clinical care of tyrosine kinase inhibitor treatment. Vemurafenib is an oral tyrosine kinase inhibitor that inhibits mutated serine/threonine protein kinase B-Raf (BRAF) and is approved for the treatment of adult patients with BRAF V600 mutation-positive unresectable or metastatic melanoma. The aim of this study was to establish the relationship between dried blood spot (DBS) and plasma concentrations of vemurafenib to enable the use of DBS sampling, which is a minimally invasive form of sample collection. In total, 43 paired plasma and DBS samples (in duplicate) were obtained from 8 melanoma patients on vemurafenib therapy and were analyzed using high-performance liquid chromatography-tandem mass spectrometry. Plasma concentrations were predicted from the DBS concentrations using 2 methods: (1) individual hematocrit correction and blood cell-to-plasma partitioning and (2) the calculated slope explaining the relationship between DBS and plasma concentrations (without individual hematocrit correction). Vemurafenib DBS concentrations and plasma concentrations showed a strong correlation (r = 0.964), and the relationship could be described by ([vemurafenib]plasma = [vemurafenib]DBS /0.64). The predicted plasma concentrations were within ±20% of the analyzed plasma concentrations in 97% and 100% of the samples for the methods with and without hematocrit correction, respectively. In conclusion, DBS concentrations and plasma concentrations of vemurafenib are highly correlated. Plasma concentrations can be predicted from DBS concentration using the blood cell-to-plasma partition and the average hematocrit value of this cohort (0.40 L/L). DBS sampling for pharmacokinetic monitoring of vemurafenib treatment can be used in clinical practice. © 2016, The American College of Clinical Pharmacology.

Donaldson-Witten theory and indefinite theta functions

NASA Astrophysics Data System (ADS)

Korpas, Georgios; Manschot, Jan

2017-11-01

We consider partition functions with insertions of surface operators of topologically twisted N=2 , SU(2) supersymmetric Yang-Mills theory, or Donaldson-Witten theory for short, on a four-manifold. If the metric of the compact four-manifold has positive scalar curvature, Moore and Witten have shown that the partition function is completely determined by the integral over the Coulomb branch parameter a, while more generally the Coulomb branch integral captures the wall-crossing behavior of both Donaldson polynomials and Seiberg-Witten invariants. We show that after addition of a \\overlineQ -exact surface operator to the Moore-Witten integrand, the integrand can be written as a total derivative to the anti-holomorphic coordinate ā using Zwegers' indefinite theta functions. In this way, we reproduce Göttsche's expressions for Donaldson invariants of rational surfaces in terms of indefinite theta functions for any choice of metric.

Path similarity skeleton graph matching.

PubMed

Bai, Xiang; Latecki, Longin Jan

2008-07-01

This paper presents a novel framework to for shape recognition based on object silhouettes. The main idea is to match skeleton graphs by comparing the shortest paths between skeleton endpoints. In contrast to typical tree or graph matching methods, we completely ignore the topological graph structure. Our approach is motivated by the fact that visually similar skeleton graphs may have completely different topological structures. The proposed comparison of shortest paths between endpoints of skeleton graphs yields correct matching results in such cases. The skeletons are pruned by contour partitioning with Discrete Curve Evolution, which implies that the endpoints of skeleton branches correspond to visual parts of the objects. The experimental results demonstrate that our method is able to produce correct results in the presence of articulations, stretching, and occlusion.

Real single ion solvation free energies with quantum mechanical simulation

DOE PAGES

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; ...

2017-07-04

Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction potentials with molecular dynamics simulation (DFT-MD) combined with a modified version of the quasi-chemical theory (QCT) to calculate these energies for the lithium and fluoride ions. A method to correct for the error in the DFT functional is developed and very good agreement with the experimental value for the lithium fluoride pair is obtained. Moreover, this method partitions the energiesmore » into physically intuitive terms such as surface potential, cavity and charging energies which are amenable to descriptions with reduced models. Here, our research suggests that lithium's solvation free energy is dominated by the free energetics of a charged hard sphere, whereas fluoride exhibits significant quantum mechanical behavior that cannot be simply described with a reduced model.« less

Approximate inference on planar graphs using loop calculus and belief progagation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chertkov, Michael; Gomez, Vicenc; Kappen, Hilbert

We introduce novel results for approximate inference on planar graphical models using the loop calculus framework. The loop calculus (Chertkov and Chernyak, 2006b) allows to express the exact partition function Z of a graphical model as a finite sum of terms that can be evaluated once the belief propagation (BP) solution is known. In general, full summation over all correction terms is intractable. We develop an algorithm for the approach presented in Chertkov et al. (2008) which represents an efficient truncation scheme on planar graphs and a new representation of the series in terms of Pfaffians of matrices. We analyzemore » in detail both the loop series and the Pfaffian series for models with binary variables and pairwise interactions, and show that the first term of the Pfaffian series can provide very accurate approximations. The algorithm outperforms previous truncation schemes of the loop series and is competitive with other state-of-the-art methods for approximate inference.« less

Study design in high-dimensional classification analysis.

PubMed

Sánchez, Brisa N; Wu, Meihua; Song, Peter X K; Wang, Wen

2016-10-01

Advances in high throughput technology have accelerated the use of hundreds to millions of biomarkers to construct classifiers that partition patients into different clinical conditions. Prior to classifier development in actual studies, a critical need is to determine the sample size required to reach a specified classification precision. We develop a systematic approach for sample size determination in high-dimensional (large [Formula: see text] small [Formula: see text]) classification analysis. Our method utilizes the probability of correct classification (PCC) as the optimization objective function and incorporates the higher criticism thresholding procedure for classifier development. Further, we derive the theoretical bound of maximal PCC gain from feature augmentation (e.g. when molecular and clinical predictors are combined in classifier development). Our methods are motivated and illustrated by a study using proteomics markers to classify post-kidney transplantation patients into stable and rejecting classes. © The Author 2016. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Pole-Like Road Furniture Detection in Sparse and Unevenly Distributed Mobile Laser Scanning Data

NASA Astrophysics Data System (ADS)

Li, F.; Lehtomäki, M.; Oude Elberink, S.; Vosselman, G.; Puttonen, E.; Kukko, A.; Hyyppä, J.

2018-05-01

Pole-like road furniture detection received much attention due to its traffic functionality in recent years. In this paper, we develop a framework to detect pole-like road furniture from sparse mobile laser scanning data. The framework is carried out in four steps. The unorganised point cloud is first partitioned. Then above ground points are clustered and roughly classified after removing ground points. A slicing check in combination with cylinder masking is proposed to extract pole-like road furniture candidates. Pole-like road furniture are obtained after occlusion analysis in the last stage. The average completeness and correctness of pole-like road furniture in sparse and unevenly distributed mobile laser scanning data was above 0.83. It is comparable to the state of art in the field of pole-like road furniture detection in mobile laser scanning data of good quality and is potentially of practical use in the processing of point clouds collected by autonomous driving platforms.

Real single ion solvation free energies with quantum mechanical simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.

Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction potentials with molecular dynamics simulation (DFT-MD) combined with a modified version of the quasi-chemical theory (QCT) to calculate these energies for the lithium and fluoride ions. A method to correct for the error in the DFT functional is developed and very good agreement with the experimental value for the lithium fluoride pair is obtained. Moreover, this method partitions the energiesmore » into physically intuitive terms such as surface potential, cavity and charging energies which are amenable to descriptions with reduced models. Here, our research suggests that lithium's solvation free energy is dominated by the free energetics of a charged hard sphere, whereas fluoride exhibits significant quantum mechanical behavior that cannot be simply described with a reduced model.« less

Formal Verification of the Runway Safety Monitor

NASA Technical Reports Server (NTRS)

Siminiceanu, Radu; Ciardo, Gianfranco

2006-01-01

The Runway Safety Monitor (RSM) designed by Lockheed Martin is part of NASA's effort to reduce runway accidents. We developed a Petri net model of the RSM protocol and used the model checking functions of our tool SMART to investigate a number of safety properties in RSM. To mitigate the impact of state-space explosion, we built a highly discretized model of the system, obtained by partitioning the monitored runway zone into a grid of smaller volumes and by considering scenarios involving only two aircraft. The model also assumes that there are no communication failures, such as bad input from radar or lack of incoming data, thus it relies on a consistent view of reality by all participants. In spite of these simplifications, we were able to expose potential problems in the RSM conceptual design. Our findings were forwarded to the design engineers, who undertook corrective action. Additionally, the results stress the efficiency attained by the new model checking algorithms implemented in SMART, and demonstrate their applicability to real-world systems.

Corners in M-theory

NASA Astrophysics Data System (ADS)

Sati, Hisham

2011-06-01

M-theory can be defined on closed manifolds as well as on manifolds with boundary. As an extension, we show that manifolds with corners appear naturally in M-theory. We illustrate this with four situations: the lift to bounding 12 dimensions of M-theory on anti-de Sitter spaces, ten-dimensional heterotic string theory in relation to 12 dimensions, and the two M-branes within M-theory in the presence of a boundary. The M2-brane is taken with (or as) a boundary and the worldvolume of the M5-brane is viewed as a tubular neighborhood. We then concentrate on the (variant) of the heterotic theory as a corner and explore analytical and geometric consequences. In particular, we formulate and study the phase of the partition function in this setting and identify the corrections due to the corner(s). The analysis involves considering M-theory on disconnected manifolds and makes use of the extension of the Atiyah-Patodi-Singer index theorem to manifolds with corners and the b-calculus of Melrose.

Curvature controlled wetting in two dimensions

NASA Astrophysics Data System (ADS)

Gil, Tamir; Mikheev, Lev V.

1995-07-01

A complete wetting transition at vanishing curvature of the substrate in two-dimensional circular geometry is studied by the transfer matrix method. We find an exact formal mapping of the partition function of the problem onto that of a (1+1)-dimensional wetting problem in planar geometry. As the radius of the substrate r0-->∞, the leading effect of the curvature is adding the Laplace pressure ΠL~r-10 to the pressure balance in the film. At temperatures and pressures under which the wetting is complete in planar geometry, Laplace pressure suppresses divergence of the mean thickness of the wetting layer lW, leading to a power law lW~r1/30. At a critical wetting transition of a planar substrate, curvature adds a relevant field; the corresponding multiscaling forms are readily available. The method allows for the systematic evaluation of corrections to the leading behavior; the next to the leading term reduces the thickness by the amount proportional to r-1/30

Bosonization of nonrelativistic fermions on a circle: Tomonaga's problem revisited

NASA Astrophysics Data System (ADS)

Dhar, Avinash; Mandal, Gautam

2006-11-01

We use the recently developed tools for an exact bosonization of a finite number N of nonrelativistic fermions to discuss the classic Tomonaga problem. In the case of noninteracting fermions, the bosonized Hamiltonian naturally splits into an O(N) piece and an O(1) piece. We show that in the large-N and low-energy limit, the O(N) piece in the Hamiltonian describes a massless relativistic boson, while the O(1) piece gives rise to cubic self-interactions of the boson. At finite N and high energies, the low-energy effective description breaks down and the exact bosonized Hamiltonian must be used. We also comment on the connection between the Tomonaga problem and pure Yang-Mills theory on a cylinder. In the dual context of baby universes and multiple black holes in string theory, we point out that the O(N) piece in our bosonized Hamiltonian provides a simple understanding of the origin of two different kinds of nonperturbative O(e-N) corrections to the black hole partition function.

Calculation of the octanol-water partition coefficient of armchair polyhex BN nanotubes

NASA Astrophysics Data System (ADS)

Mohammadinasab, E.; Pérez-Sánchez, H.; Goodarzi, M.

2017-12-01

A predictive model for determination partition coefficient (log P) of armchair polyhex BN nanotubes by using simple descriptors was built. The relationship between the octanol-water log P and quantum chemical descriptors, electric moments, and topological indices of some armchair polyhex BN nanotubes with various lengths and fixed circumference are represented. Based on density functional theory electric moments and physico-chemical properties of those nanotubes are calculated.

Phylogenetically conserved resource partitioning in the coastal microbial loop

DOE PAGES

Bryson, Samuel; Li, Zhou; Chavez, Francisco; ...

2017-08-11

Resource availability influences marine microbial community structure, suggesting that population-specific resource partitioning defines discrete niches. Identifying how resources are partitioned among populations, thereby characterizing functional guilds within the communities, remains a challenge for microbial ecologists. We used proteomic stable isotope probing (SIP) and NanoSIMS analysis of phylogenetic microarrays (Chip-SIP) along with 16S rRNA gene amplicon and metagenomic sequencing to characterize the assimilation of six 13C-labeled common metabolic substrates and changes in the microbial community structure within surface water collected from Monterey Bay, CA. Both sequencing approaches indicated distinct substrate-specific community shifts. However, observed changes in relative abundance for individual populationsmore » did not correlate well with directly measured substrate assimilation. The complementary SIP techniques identified assimilation of all six substrates by diverse taxa, but also revealed differential assimilation of substrates into protein and ribonucleotide biomass between taxa. Substrate assimilation trends indicated significantly conserved resource partitioning among populations within the Flavobacteriia, Alphaproteobacteria and Gammaproteobacteria classes, suggesting that functional guilds within marine microbial communities are phylogenetically cohesive. However, populations within these classes exhibited heterogeneity in biosynthetic activity, which distinguished high-activity copiotrophs from low-activity oligotrophs. These results indicate distinct growth responses between populations that is not apparent by genome sequencing alone.« less

Phylogenetically conserved resource partitioning in the coastal microbial loop

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bryson, Samuel; Li, Zhou; Chavez, Francisco

Resource availability influences marine microbial community structure, suggesting that population-specific resource partitioning defines discrete niches. Identifying how resources are partitioned among populations, thereby characterizing functional guilds within the communities, remains a challenge for microbial ecologists. We used proteomic stable isotope probing (SIP) and NanoSIMS analysis of phylogenetic microarrays (Chip-SIP) along with 16S rRNA gene amplicon and metagenomic sequencing to characterize the assimilation of six 13C-labeled common metabolic substrates and changes in the microbial community structure within surface water collected from Monterey Bay, CA. Both sequencing approaches indicated distinct substrate-specific community shifts. However, observed changes in relative abundance for individual populationsmore » did not correlate well with directly measured substrate assimilation. The complementary SIP techniques identified assimilation of all six substrates by diverse taxa, but also revealed differential assimilation of substrates into protein and ribonucleotide biomass between taxa. Substrate assimilation trends indicated significantly conserved resource partitioning among populations within the Flavobacteriia, Alphaproteobacteria and Gammaproteobacteria classes, suggesting that functional guilds within marine microbial communities are phylogenetically cohesive. However, populations within these classes exhibited heterogeneity in biosynthetic activity, which distinguished high-activity copiotrophs from low-activity oligotrophs. These results indicate distinct growth responses between populations that is not apparent by genome sequencing alone.« less

Phylogenetically conserved resource partitioning in the coastal microbial loop

PubMed Central

Bryson, Samuel; Li, Zhou; Chavez, Francisco; Weber, Peter K; Pett-Ridge, Jennifer; Hettich, Robert L; Pan, Chongle; Mayali, Xavier; Mueller, Ryan S

2017-01-01

Resource availability influences marine microbial community structure, suggesting that population-specific resource partitioning defines discrete niches. Identifying how resources are partitioned among populations, thereby characterizing functional guilds within the communities, remains a challenge for microbial ecologists. We used proteomic stable isotope probing (SIP) and NanoSIMS analysis of phylogenetic microarrays (Chip-SIP) along with 16S rRNA gene amplicon and metagenomic sequencing to characterize the assimilation of six 13C-labeled common metabolic substrates and changes in the microbial community structure within surface water collected from Monterey Bay, CA. Both sequencing approaches indicated distinct substrate-specific community shifts. However, observed changes in relative abundance for individual populations did not correlate well with directly measured substrate assimilation. The complementary SIP techniques identified assimilation of all six substrates by diverse taxa, but also revealed differential assimilation of substrates into protein and ribonucleotide biomass between taxa. Substrate assimilation trends indicated significantly conserved resource partitioning among populations within the Flavobacteriia, Alphaproteobacteria and Gammaproteobacteria classes, suggesting that functional guilds within marine microbial communities are phylogenetically cohesive. However, populations within these classes exhibited heterogeneity in biosynthetic activity, which distinguished high-activity copiotrophs from low-activity oligotrophs. These results indicate distinct growth responses between populations that is not apparent by genome sequencing alone. PMID:28800138

Equilibrium partitioning of organic compounds to OASIS HLB® as a function of compound concentration, pH, temperature and salinity.

PubMed

Jeong, Yoonah; Schäffer, Andreas; Smith, Kilian

2017-05-01

Oasis hydrophilic lipophilic balance ® (Oasis HLB) is commonly employed in solid phase extraction (SPE) of environmental contaminants and within polar organic chemical integrative passive samplers (POCIS). In this study batch experiments were carried out to evaluate the relative affinity of a range of relevant organic pollutants to Oasis HLB in aqueous systems. The influence of sorbate concentration, temperature, pH, and salinity on the equilibrium sorption was investigated. Equilibrium partition ratios (K D ) of 28 compounds were determined, ranging over three orders of magnitude from 1.16 × 10 3  L/kg (atenolol) to 1.07 × 10 6  L/kg (isoproturon). The Freundlich model was able to describe the equilibrium partitioning to Oasis HLB, and an analysis of the thermodynamic parameters revealed the spontaneous and exothermic nature of the partitioning process. Ionic strength had only a minor effect on the partitioning, whereas pH had a considerable effect but only for ionizable compounds. The results show that apolar interactions between the Oasis HLB and analyte mainly determine the equilibrium partitioning. These research findings can be used to optimize the application of SPE and POCIS for analyses of environmental contaminants even in complex mixtures. Copyright © 2017 Elsevier Ltd. All rights reserved.

In VIVO tracer kinetics of plant function using positron emission technology

NASA Astrophysics Data System (ADS)

Fares, Y.; Goeschl, J. D.; Magnuson, C. E.; Mckinney, C. J.; Musser, R. L.; Strain, B. R.

1989-04-01

A 11CO 2 storage and dispensing system was developed and used successfully to deliver constant activity levels for 2 h plant tracer experiments. Using tracer kinetics of a step input function the relationships between diurnal patterns of carbon partitioning and gas exchange properties of leaves in C 3 and C 4 plants were studied. We also studied the immediate and long term effects of the abrupt changes in CO 2 concentrations on carbon partitioning of these species. Results indicate that raising the CO 2 concentration above ambient immediately increases 11C storage over export rates, while lowering the CO 2 concentration immediately decreases storage more than export rates. This long term accumulation of starch may depend as much on the biochemistry of partitioning within the leaf as on limitations in the sink capacity of plants. Although gas exchange remained constant during the photoperiod, the photosynthate storage rate increased and the export rate decreased. These changes were more pronounced in C 4 plants.

Space and Time Partitioning with Hardware Support for Space Applications

NASA Astrophysics Data System (ADS)

Pinto, S.; Tavares, A.; Montenegro, S.

2016-08-01

Complex and critical systems like airplanes and spacecraft implement a very fast growing amount of functions. Typically, those systems were implemented with fully federated architectures, but the number and complexity of desired functions of todays systems led aerospace industry to follow another strategy. Integrated Modular Avionics (IMA) arose as an attractive approach for consolidation, by combining several applications into one single generic computing resource. Current approach goes towards higher integration provided by space and time partitioning (STP) of system virtualization. The problem is existent virtualization solutions are not ready to fully provide what the future of aerospace are demanding: performance, flexibility, safety, security while simultaneously containing Size, Weight, Power and Cost (SWaP-C).This work describes a real time hypervisor for space applications assisted by commercial off-the-shell (COTS) hardware. ARM TrustZone technology is exploited to implement a secure virtualization solution with low overhead and low memory footprint. This is demonstrated by running multiple guest partitions of RODOS operating system on a Xilinx Zynq platform.

Along-strike variations of the partitioning of convergence across the Haiyuan fault system detected by InSAR

NASA Astrophysics Data System (ADS)

Daout, S.; Jolivet, R.; Lasserre, C.; Doin, M.-P.; Barbot, S.; Tapponnier, P.; Peltzer, G.; Socquet, A.; Sun, J.

2016-04-01

Oblique convergence across Tibet leads to slip partitioning with the coexistence of strike-slip, normal and thrust motion on major fault systems. A key point is to understand and model how faults interact and accumulate strain at depth. Here, we extract ground deformation across the Haiyuan Fault restraining bend, at the northeastern boundary of the Tibetan plateau, from Envisat radar data spanning the 2001-2011 period. We show that the complexity of the surface displacement field can be explained by the partitioning of a uniform deep-seated convergence. Mountains and sand dunes in the study area make the radar data processing challenging and require the latest developments in processing procedures for Synthetic Aperture Radar interferometry. The processing strategy is based on a small baseline approach. Before unwrapping, we correct for atmospheric phase delays from global atmospheric models and digital elevation model errors. A series of filtering steps is applied to improve the signal-to-noise ratio across high ranges of the Tibetan plateau and the phase unwrapping capability across the fault, required for reliable estimate of fault movement. We then jointly invert our InSAR time-series together with published GPS displacements to test a proposed long-term slip-partitioning model between the Haiyuan and Gulang left-lateral Faults and the Qilian Shan thrusts. We explore the geometry of the fault system at depth and associated slip rates using a Bayesian approach and test the consistency of present-day geodetic surface displacements with a long-term tectonic model. We determine a uniform convergence rate of 10 [8.6-11.5] mm yr-1 with an N89 [81-97]°E across the whole fault system, with a variable partitioning west and east of a major extensional fault-jog (the Tianzhu pull-apart basin). Our 2-D model of two profiles perpendicular to the fault system gives a quantitative understanding of how crustal deformation is accommodated by the various branches of this thrust/strike-slip fault system and demonstrates how the geometry of the Haiyuan fault system controls the partitioning of the deep secular motion.

Minimising methodological biases to improve the accuracy of partitioning soil respiration using natural abundance 13C.

PubMed

Snell, Helen S K; Robinson, David; Midwood, Andrew J

2014-11-15

Microbial degradation of soil organic matter (heterotrophic respiration) is a key determinant of net ecosystem exchange of carbon, but it is difficult to measure because the CO2 efflux from the soil surface is derived not only from heterotrophic respiration, but also from plant root and rhizosphere respiration (autotrophic). Partitioning total CO2 efflux can be achieved using the different natural abundance stable isotope ratios (δ(13)C) of root and soil CO2. Successful partitioning requires very accurate measurements of total soil efflux δ(13)CO2 and the δ(13)CO2 of the autotrophic and heterotrophic sources, which typically differ by just 2-8‰. In Scottish moorland and grass mesocosm studies we systematically tested some of the most commonly used techniques in order to identify and minimise methodological errors. Typical partitioning methods are to sample the total soil-surface CO2 efflux using a chamber, then to sample CO2 from incubated soil-free roots and root-free soil. We investigated the effect of collar depth on chamber measurements of surface efflux δ(13)CO2 and the effect of incubation time on estimates of end-member δ(13)CO2. (1) a 5 cm increase in collar depth affects the measurement of surface efflux δ(13)CO2 by -1.5‰ and there are fundamental inconsistencies between modelled and measured biases; (2) the heterotrophic δ(13)CO2 changes by up to -4‰ within minutes of sampling; we recommend using regression to estimate the in situ δ(13)CO2 values; (3) autotrophic δ(13)CO2 measurements are reliable if root CO2 is sampled within an hour of excavation; (4) correction factors should be used to account for instrument drift of up to 3‰ and concentration-dependent non-linearity of CRDS (cavity ringdown spectroscopy) analysis. Methodological biases can lead to large inaccuracies in partitioning estimates. The utility of stable isotope partitioning of soil CO2 efflux will be enhanced by consensus on the optimum measurement protocols and by minimising disturbance, particularly during chamber measurements. Copyright © 2014 John Wiley & Sons, Ltd.

Evaluation of the use of partition coefficients and molecular surface properties as predictors of drug absorption: a provisional biopharmaceutical classification of the list of national essential medicines of Pakistan

PubMed Central

Shawahna, R.; Rahman, NU.

2011-01-01

Background and the purpose of the study Partition coefficients (log D and log P) and molecular surface area (PSA) are potential predictors of the intestinal permeability of drugs. The aim of this investigation was to evaluate and compare these intestinal permeability indicators. Methods Aqueous solubility data were obtained from literature or calculated using ACD/Labs and ALOGPS. Permeability data were predicted based on log P, log D at pH 6.0 (log D6.0), and PSA. Results Metoprolol's log P, log D6.0, and a PSA of <65 Å correctly predicted 55.9%, 50.8% and 54.2% of permeability classes, respectively. Labetalol's log P, log D6.0 and PSA correctly predicted 54.2%, 64.4% and 61% of permeability classes, respectively. Log D6.0 correlated well (81%) with Caco-2 permeability (Papp). Of the list of national essential medicines, 135 orally administered drugs were classified into biopharmaceutical classification system (BCS). Of these, 57 (42.2%), 28 (20.7%), 44 (32.6%), and 6 (4.4%) were class I, II, III and IV respectively. Conclusion Log D6.0 showed better prediction capability than log P. Metoprolol as permeability internal standard was more conservative than labetalol. PMID:22615645

Inverse probability weighted least squares regression in the analysis of time-censored cost data: an evaluation of the approach using SEER-Medicare.

PubMed

Griffiths, Robert I; Gleeson, Michelle L; Danese, Mark D; O'Hagan, Anthony

2012-01-01

To assess the accuracy and precision of inverse probability weighted (IPW) least squares regression analysis for censored cost data. By using Surveillance, Epidemiology, and End Results-Medicare, we identified 1500 breast cancer patients who died and had complete cost information within the database. Patients were followed for up to 48 months (partitions) after diagnosis, and their actual total cost was calculated in each partition. We then simulated patterns of administrative and dropout censoring and also added censoring to patients receiving chemotherapy to simulate comparing a newer to older intervention. For each censoring simulation, we performed 1000 IPW regression analyses (bootstrap, sampling with replacement), calculated the average value of each coefficient in each partition, and summed the coefficients for each regression parameter to obtain the cumulative values from 1 to 48 months. The cumulative, 48-month, average cost was $67,796 (95% confidence interval [CI] $58,454-$78,291) with no censoring, $66,313 (95% CI $54,975-$80,074) with administrative censoring, and $66,765 (95% CI $54,510-$81,843) with administrative plus dropout censoring. In multivariate analysis, chemotherapy was associated with increased cost of $25,325 (95% CI $17,549-$32,827) compared with $28,937 (95% CI $20,510-$37,088) with administrative censoring and $29,593 ($20,564-$39,399) with administrative plus dropout censoring. Adding censoring to the chemotherapy group resulted in less accurate IPW estimates. This was ameliorated, however, by applying IPW within treatment groups. IPW is a consistent estimator of population mean costs if the weight is correctly specified. If the censoring distribution depends on some covariates, a model that accommodates this dependency must be correctly specified in IPW to obtain accurate estimates. Copyright © 2012 International Society for Pharmacoeconomics and Outcomes Research (ISPOR). Published by Elsevier Inc. All rights reserved.

Genetic background in partitioning of metabolizable energy efficiency in dairy cows.

PubMed

Mehtiö, T; Negussie, E; Mäntysaari, P; Mäntysaari, E A; Lidauer, M H

2018-05-01

The main objective of this study was to assess the genetic differences in metabolizable energy efficiency and efficiency in partitioning metabolizable energy in different pathways: maintenance, milk production, and growth in primiparous dairy cows. Repeatability models for residual energy intake (REI) and metabolizable energy intake (MEI) were compared and the genetic and permanent environmental variations in MEI were partitioned into its energy sinks using random regression models. We proposed 2 new feed efficiency traits: metabolizable energy efficiency (MEE), which is formed by modeling MEI fitting regressions on energy sinks [metabolic body weight (BW 0.75 ), energy-corrected milk, body weight gain, and body weight loss] directly; and partial MEE (pMEE), where the model for MEE is extended with regressions on energy sinks nested within additive genetic and permanent environmental effects. The data used were collected from Luke's experimental farms Rehtijärvi and Minkiö between 1998 and 2014. There were altogether 12,350 weekly MEI records on 495 primiparous Nordic Red dairy cows from wk 2 to 40 of lactation. Heritability estimates for REI and MEE were moderate, 0.33 and 0.26, respectively. The estimate of the residual variance was smaller for MEE than for REI, indicating that analyzing weekly MEI observations simultaneously with energy sinks is preferable. Model validation based on Akaike's information criterion showed that pMEE models fitted the data even better and also resulted in smaller residual variance estimates. However, models that included random regression on BW 0.75 converged slowly. The resulting genetic standard deviation estimate from the pMEE coefficient for milk production was 0.75 MJ of MEI/kg of energy-corrected milk. The derived partial heritabilities for energy efficiency in maintenance, milk production, and growth were 0.02, 0.06, and 0.04, respectively, indicating that some genetic variation may exist in the efficiency of using metabolizable energy for different pathways in dairy cows. Copyright © 2018 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Partition-free approach to open quantum systems in harmonic environments: An exact stochastic Liouville equation

NASA Astrophysics Data System (ADS)

McCaul, G. M. G.; Lorenz, C. D.; Kantorovich, L.

2017-03-01

We present a partition-free approach to the evolution of density matrices for open quantum systems coupled to a harmonic environment. The influence functional formalism combined with a two-time Hubbard-Stratonovich transformation allows us to derive a set of exact differential equations for the reduced density matrix of an open system, termed the extended stochastic Liouville-von Neumann equation. Our approach generalizes previous work based on Caldeira-Leggett models and a partitioned initial density matrix. This provides a simple, yet exact, closed-form description for the evolution of open systems from equilibriated initial conditions. The applicability of this model and the potential for numerical implementations are also discussed.

Federated queries of clinical data repositories: the sum of the parts does not equal the whole

PubMed Central

Weber, Griffin M

2013-01-01

Background and objective In 2008 we developed a shared health research information network (SHRINE), which for the first time enabled research queries across the full patient populations of four Boston hospitals. It uses a federated architecture, where each hospital returns only the aggregate count of the number of patients who match a query. This allows hospitals to retain control over their local databases and comply with federal and state privacy laws. However, because patients may receive care from multiple hospitals, the result of a federated query might differ from what the result would be if the query were run against a single central repository. This paper describes the situations when this happens and presents a technique for correcting these errors. Methods We use a one-time process of identifying which patients have data in multiple repositories by comparing one-way hash values of patient demographics. This enables us to partition the local databases such that all patients within a given partition have data at the same subset of hospitals. Federated queries are then run separately on each partition independently, and the combined results are presented to the user. Results Using theoretical bounds and simulated hospital networks, we demonstrate that once the partitions are made, SHRINE can produce more precise estimates of the number of patients matching a query. Conclusions Uncertainty in the overlap of patient populations across hospitals limits the effectiveness of SHRINE and other federated query tools. Our technique reduces this uncertainty while retaining an aggregate federated architecture. PMID:23349080

PAH concentrations simulated with the AURAMS-PAH chemical transport model over Canada and the USA

NASA Astrophysics Data System (ADS)

Galarneau, E.; Makar, P. A.; Zheng, Q.; Narayan, J.; Zhang, J.; Moran, M. D.; Bari, M. A.; Pathela, S.; Chen, A.; Chlumsky, R.

2013-07-01

The off-line Eulerian AURAMS chemical transport model was adapted to simulate the atmospheric fate of seven PAHs: phenanthrene, anthracene, fluoranthene, pyrene, benz[a]anthracene, chrysene + triphenylene, and benzo[a]pyrene. The model was then run for the year 2002 with hourly output on a~grid covering southern Canada and the continental USA with 42 km horizontal grid spacing. Model predictions were compared to ~ 5000 24 h average PAH measurements from 45 sites, eight of which also provided data on particle/gas partitioning which had been modelled using two alternative schemes. This is the first known regional modelling study for PAHs over a North American domain and the first modelling study at any scale to compare alternative particle/gas partitioning schemes against paired field measurements. Annual average modelled total (gas + particle) concentrations were statistically indistinguishable from measured values for fluoranthene, pyrene and benz[a]anthracene whereas the model underestimated concentrations of phenanthrene, anthracene and chrysene + triphenylene. Significance for benzo[a]pyrene performance was close to the statistical threshold and depended on the particle/gas partitioning scheme employed. On a day-to-day basis, the model simulated total PAH concentrations to the correct order of magnitude the majority of the time. Model performance differed substantially between measurement locations and the limited available evidence suggests that the model spatial resolution was too coarse to capture the distribution of concentrations in densely populated areas. A more detailed analysis of the factors influencing modelled particle/gas partitioning is warranted based on the findings in this study.

Language in the brain at rest: new insights from resting state data and graph theoretical analysis

PubMed Central

Muller, Angela M.; Meyer, Martin

2014-01-01

In humans, the most obvious functional lateralization is the specialization of the left hemisphere for language. Therefore, the involvement of the right hemisphere in language is one of the most remarkable findings during the last two decades of fMRI research. However, the importance of this finding continues to be underestimated. We examined the interaction between the two hemispheres and also the role of the right hemisphere in language. From two seeds representing Broca's area, we conducted a seed correlation analysis (SCA) of resting state fMRI data and could identify a resting state network (RSN) overlapping to significant extent with a language network that was generated by an automated meta-analysis tool. To elucidate the relationship between the clusters of this RSN, we then performed graph theoretical analyses (GTA) using the same resting state dataset. We show that the right hemisphere is clearly involved in language. A modularity analysis revealed that the interaction between the two hemispheres is mediated by three partitions: A bilateral frontal partition consists of nodes representing the classical left sided language regions as well as two right-sided homologs. The second bilateral partition consists of nodes from the right frontal, the left inferior parietal cortex as well as of two nodes within the posterior cerebellum. The third partition is also bilateral and comprises five regions from the posterior midline parts of the brain to the temporal and frontal cortex, two of the nodes are prominent default mode nodes. The involvement of this last partition in a language relevant function is a novel finding. PMID:24808843

Feynman graphs and the large dimensional limit of multipartite entanglement

NASA Astrophysics Data System (ADS)

Di Martino, Sara; Facchi, Paolo; Florio, Giuseppe

2018-01-01

In this paper, we extend the analysis of multipartite entanglement, based on techniques from classical statistical mechanics, to a system composed of n d-level parties (qudits). We introduce a suitable partition function at a fictitious temperature with the average local purity of the system as Hamiltonian. In particular, we analyze the high-temperature expansion of this partition function, prove the convergence of the series, and study its asymptotic behavior as d → ∞. We make use of a diagrammatic technique, classify the graphs, and study their degeneracy. We are thus able to evaluate their contributions and estimate the moments of the distribution of the local purity.

Sensor/Response Coordination In A Tactical Self-Protection System

NASA Astrophysics Data System (ADS)

Steinberg, Alan N.

1988-08-01

This paper describes a model for integrating information acquisition functions into a response planner within a tactical self-defense system. This model may be used in defining requirements in such applications for sensor systems and for associated processing and control functions. The goal of information acquisition in a self-defense system is generally not that of achieving the best possible estimate of the threat environment; but rather to provide resolution of that environment sufficient to support response decisions. We model the information acquisition problem as that of achieving a partition among possible world states such that the final partition maps into the system's repertoire of possible responses.

A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions

NASA Astrophysics Data System (ADS)

Raymond, Neil; Iouchtchenko, Dmitri; Roy, Pierre-Nicholas; Nooijen, Marcel

2018-05-01

We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We derive a general path integral expression for the partition function in a product basis of continuous nuclear and discrete electronic degrees of freedom without the use of any mapping schemes. We separate our Hamiltonian into a harmonic portion and a coupling portion; the partition function can then be calculated as the product of a Monte Carlo estimator (of the coupling contribution to the partition function) and a normalization factor (that is evaluated analytically). A Gaussian mixture model is used to evaluate the Monte Carlo estimator in a computationally efficient manner. Using two model systems, we demonstrate our approach to reduce the stochastic error associated with the Monte Carlo estimator. We show that the selection of the harmonic oscillators comprising the sampling distribution directly affects the efficiency of the method. Our results demonstrate that our path integral Monte Carlo method's deviation from exact Trotter calculations is dominated by the choice of the sampling distribution. By improving the sampling distribution, we can drastically reduce the stochastic error leading to lower computational cost.

Binary partition tree analysis based on region evolution and its application to tree simplification.

PubMed

Lu, Huihai; Woods, John C; Ghanbari, Mohammed

2007-04-01

Pyramid image representations via tree structures are recognized methods for region-based image analysis. Binary partition trees can be applied which document the merging process with small details found at the bottom levels and larger ones close to the root. Hindsight of the merging process is stored within the tree structure and provides the change histories of an image property from the leaf to the root node. In this work, the change histories are modelled by evolvement functions and their second order statistics are analyzed by using a knee function. Knee values show the reluctancy of each merge. We have systematically formulated these findings to provide a novel framework for binary partition tree analysis, where tree simplification is demonstrated. Based on an evolvement function, for each upward path in a tree, the tree node associated with the first reluctant merge is considered as a pruning candidate. The result is a simplified version providing a reduced solution space and still complying with the definition of a binary tree. The experiments show that image details are preserved whilst the number of nodes is dramatically reduced. An image filtering tool also results which preserves object boundaries and has applications for segmentation.

Exact calculation of loop formation probability identifies folding motifs in RNA secondary structures

PubMed Central

Sloma, Michael F.; Mathews, David H.

2016-01-01

RNA secondary structure prediction is widely used to analyze RNA sequences. In an RNA partition function calculation, free energy nearest neighbor parameters are used in a dynamic programming algorithm to estimate statistical properties of the secondary structure ensemble. Previously, partition functions have largely been used to estimate the probability that a given pair of nucleotides form a base pair, the conditional stacking probability, the accessibility to binding of a continuous stretch of nucleotides, or a representative sample of RNA structures. Here it is demonstrated that an RNA partition function can also be used to calculate the exact probability of formation of hairpin loops, internal loops, bulge loops, or multibranch loops at a given position. This calculation can also be used to estimate the probability of formation of specific helices. Benchmarking on a set of RNA sequences with known secondary structures indicated that loops that were calculated to be more probable were more likely to be present in the known structure than less probable loops. Furthermore, highly probable loops are more likely to be in the known structure than the set of loops predicted in the lowest free energy structures. PMID:27852924

Distributed Algorithm for Voronoi Partition of Wireless Sensor Networks with a Limited Sensing Range.

PubMed

He, Chenlong; Feng, Zuren; Ren, Zhigang

2018-02-03

For Wireless Sensor Networks (WSNs), the Voronoi partition of a region is a challenging problem owing to the limited sensing ability of each sensor and the distributed organization of the network. In this paper, an algorithm is proposed for each sensor having a limited sensing range to compute its limited Voronoi cell autonomously, so that the limited Voronoi partition of the entire WSN is generated in a distributed manner. Inspired by Graham's Scan (GS) algorithm used to compute the convex hull of a point set, the limited Voronoi cell of each sensor is obtained by sequentially scanning two consecutive bisectors between the sensor and its neighbors. The proposed algorithm called the Boundary Scan (BS) algorithm has a lower computational complexity than the existing Range-Constrained Voronoi Cell (RCVC) algorithm and reaches the lower bound of the computational complexity of the algorithms used to solve the problem of this kind. Moreover, it also improves the time efficiency of a key step in the Adjust-Sensing-Radius (ASR) algorithm used to compute the exact Voronoi cell. Extensive numerical simulations are performed to demonstrate the correctness and effectiveness of the BS algorithm. The distributed realization of the BS combined with a localization algorithm in WSNs is used to justify the WSN nature of the proposed algorithm.

Distributed Algorithm for Voronoi Partition of Wireless Sensor Networks with a Limited Sensing Range

PubMed Central

Feng, Zuren; Ren, Zhigang

2018-01-01

For Wireless Sensor Networks (WSNs), the Voronoi partition of a region is a challenging problem owing to the limited sensing ability of each sensor and the distributed organization of the network. In this paper, an algorithm is proposed for each sensor having a limited sensing range to compute its limited Voronoi cell autonomously, so that the limited Voronoi partition of the entire WSN is generated in a distributed manner. Inspired by Graham’s Scan (GS) algorithm used to compute the convex hull of a point set, the limited Voronoi cell of each sensor is obtained by sequentially scanning two consecutive bisectors between the sensor and its neighbors. The proposed algorithm called the Boundary Scan (BS) algorithm has a lower computational complexity than the existing Range-Constrained Voronoi Cell (RCVC) algorithm and reaches the lower bound of the computational complexity of the algorithms used to solve the problem of this kind. Moreover, it also improves the time efficiency of a key step in the Adjust-Sensing-Radius (ASR) algorithm used to compute the exact Voronoi cell. Extensive numerical simulations are performed to demonstrate the correctness and effectiveness of the BS algorithm. The distributed realization of the BS combined with a localization algorithm in WSNs is used to justify the WSN nature of the proposed algorithm. PMID:29401649

The Application of the Weighted k-Partite Graph Problem to the Multiple Alignment for Metabolic Pathways.

PubMed

Chen, Wenbin; Hendrix, William; Samatova, Nagiza F

2017-12-01

The problem of aligning multiple metabolic pathways is one of very challenging problems in computational biology. A metabolic pathway consists of three types of entities: reactions, compounds, and enzymes. Based on similarities between enzymes, Tohsato et al. gave an algorithm for aligning multiple metabolic pathways. However, the algorithm given by Tohsato et al. neglects the similarities among reactions, compounds, enzymes, and pathway topology. How to design algorithms for the alignment problem of multiple metabolic pathways based on the similarity of reactions, compounds, and enzymes? It is a difficult computational problem. In this article, we propose an algorithm for the problem of aligning multiple metabolic pathways based on the similarities among reactions, compounds, enzymes, and pathway topology. First, we compute a weight between each pair of like entities in different input pathways based on the entities' similarity score and topological structure using Ay et al.'s methods. We then construct a weighted k-partite graph for the reactions, compounds, and enzymes. We extract a mapping between these entities by solving the maximum-weighted k-partite matching problem by applying a novel heuristic algorithm. By analyzing the alignment results of multiple pathways in different organisms, we show that the alignments found by our algorithm correctly identify common subnetworks among multiple pathways.

Thermodynamic controls on element partitioning between titanomagnetite and andesitic-dacitic silicate melts

NASA Astrophysics Data System (ADS)

Sievwright, R. H.; Wilkinson, J. J.; O'Neill, H. St. C.; Berry, A. J.

2017-08-01

Titanomagnetite-melt partitioning of Mg, Mn, Al, Ti, Sc, V, Co, Ni, Cu, Zn, Ga, Zr, Nb, Mo, Hf and Ta was investigated experimentally as a function of oxygen fugacity ( fO2) and temperature ( T) in an andesitic-dacitic bulk-chemical compositional range. In these bulk systems, at constant T, there are strong increases in the titanomagnetite-melt partitioning of the divalent cations (Mg2+, Mn2+, Co2+, Ni2+, Zn2+) and Cu2+/Cu+ with increasing fO2 between 0.2 and 3.7 log units above the fayalite-magnetite-quartz buffer. This is attributed to a coupling between magnetite crystallisation and melt composition. Although melt structure has been invoked to explain the patterns of mineral-melt partitioning of divalent cations, a more rigorous justification of magnetite-melt partitioning can be derived from thermodynamic principles, which accounts for much of the supposed influence ascribed to melt structure. The presence of magnetite-rich spinel in equilibrium with melt over a range of fO2 implies a reciprocal relationship between a(Fe2+O) and a(Fe3+O1.5) in the melt. We show that this relationship accounts for the observed dependence of titanomagnetite-melt partitioning of divalent cations with fO2 in magnetite-rich spinel. As a result of this, titanomagnetite-melt partitioning of divalent cations is indirectly sensitive to changes in fO2 in silicic, but less so in mafic bulk systems.

Sites Inferred by Metabolic Background Assertion Labeling (SIMBAL): adapting the Partial Phylogenetic Profiling algorithm to scan sequences for signatures that predict protein function

PubMed Central

2010-01-01

Background Comparative genomics methods such as phylogenetic profiling can mine powerful inferences from inherently noisy biological data sets. We introduce Sites Inferred by Metabolic Background Assertion Labeling (SIMBAL), a method that applies the Partial Phylogenetic Profiling (PPP) approach locally within a protein sequence to discover short sequence signatures associated with functional sites. The approach is based on the basic scoring mechanism employed by PPP, namely the use of binomial distribution statistics to optimize sequence similarity cutoffs during searches of partitioned training sets. Results Here we illustrate and validate the ability of the SIMBAL method to find functionally relevant short sequence signatures by application to two well-characterized protein families. In the first example, we partitioned a family of ABC permeases using a metabolic background property (urea utilization). Thus, the TRUE set for this family comprised members whose genome of origin encoded a urea utilization system. By moving a sliding window across the sequence of a permease, and searching each subsequence in turn against the full set of partitioned proteins, the method found which local sequence signatures best correlated with the urea utilization trait. Mapping of SIMBAL "hot spots" onto crystal structures of homologous permeases reveals that the significant sites are gating determinants on the cytosolic face rather than, say, docking sites for the substrate-binding protein on the extracellular face. In the second example, we partitioned a protein methyltransferase family using gene proximity as a criterion. In this case, the TRUE set comprised those methyltransferases encoded near the gene for the substrate RF-1. SIMBAL identifies sequence regions that map onto the substrate-binding interface while ignoring regions involved in the methyltransferase reaction mechanism in general. Neither method for training set construction requires any prior experimental characterization. Conclusions SIMBAL shows that, in functionally divergent protein families, selected short sequences often significantly outperform their full-length parent sequence for making functional predictions by sequence similarity, suggesting avenues for improved functional classifiers. When combined with structural data, SIMBAL affords the ability to localize and model functional sites. PMID:20102603

A Solution Space for a System of Null-State Partial Differential Equations: Part 1

NASA Astrophysics Data System (ADS)

Flores, Steven M.; Kleban, Peter

2015-01-01

This article is the first of four that completely and rigorously characterize a solution space for a homogeneous system of 2 N + 3 linear partial differential equations (PDEs) in 2 N variables that arises in conformal field theory (CFT) and multiple Schramm-Löwner evolution (SLE). In CFT, these are null-state equations and conformal Ward identities. They govern partition functions for the continuum limit of a statistical cluster or loop-gas model, such as percolation, or more generally the Potts models and O( n) models, at the statistical mechanical critical point. (SLE partition functions also satisfy these equations.) For such a lattice model in a polygon with its 2 N sides exhibiting a free/fixed side-alternating boundary condition , this partition function is proportional to the CFT correlation function where the w i are the vertices of and where is a one-leg corner operator. (Partition functions for "crossing events" in which clusters join the fixed sides of in some specified connectivity are linear combinations of such correlation functions.) When conformally mapped onto the upper half-plane, methods of CFT show that this correlation function satisfies the system of PDEs that we consider. In this first article, we use methods of analysis to prove that the dimension of this solution space is no more than C N , the Nth Catalan number. While our motivations are based in CFT, our proofs are completely rigorous. This proof is contained entirely within this article, except for the proof of Lemma 14, which constitutes the second article (Flores and Kleban, in Commun Math Phys, arXiv:1404.0035, 2014). In the third article (Flores and Kleban, in Commun Math Phys, arXiv:1303.7182, 2013), we use the results of this article to prove that the solution space of this system of PDEs has dimension C N and is spanned by solutions constructed with the CFT Coulomb gas (contour integral) formalism. In the fourth article (Flores and Kleban, in Commun Math Phys, arXiv:1405.2747, 2014), we prove further CFT-related properties about these solutions, some useful for calculating cluster-crossing probabilities of critical lattice models in polygons.

Biogeography of Radiolaria Polycystina (Protista) in the World Ocean

NASA Astrophysics Data System (ADS)

Boltovskoy, Demetrio; Correa, Nancy

2016-12-01

Analysis of 307 species of Radiolaria Polycystina in a worldwide dataset of 4774 plankton, sediment trap, and surface sediment samples allows recognizing six major biogeographic Domains. Five of them are circumglobal (Polar North, Polar South, Bi-Subpolar, Transitional and Tropical-Subtropical), and one is restricted to the Eastern Equatorial Pacific. Each Domain is characterized by a particular suite of species, all of which, however, occur widely, albeit sparsely, in one or more other Domains. Of the eight environmental variables evaluated, temperature correlates best with the partitions established. Species distributions in the water column and in the sediments are generally in agreement, but in the sediments cold water forms extend farther towards the equator than do warm water radiolarians towards the poles. In the Recent sedimentary record of planktonic Foraminifera the same phenomenon is magnified by the higher dissolution rates of warm water species, as compared with the cold water ones. Of the three major oceans, the Pacific was the most speciose, but estimates based on data corrected for sample-size show much smaller inter-oceanic differences, with ∼10 radiolarians probably being absent from either basin. The radiolarian biogeographic pattern is generally similar to those based on other planktonic and nektonic open-ocean organisms, but the degree of uniqueness of the Domains, as well as the position of the intervening boundaries, are variable, which reflects methodological differences, as well as taxon-specific traits. Partitions of the World Ocean defined on the basis of species ranges resemble the major divisions (presumably functionally homogeneous units) established on the basis of physical traits and chlorophyll fields, but secondary divisions nested within the latter are not reflected by any of the biogeographic schemes based on species distribution ranges. This conflict raises questions about the importance of several physical mechanisms for structuring pelagic communities, and/or on the coupling of structure and function in the pelagic realm.

Computational study of the thermochemistry of N₂O₅ and the kinetics of the reaction N₂O₅ + H₂O → 2 HNO₃.

PubMed

Alecu, I M; Marshall, Paul

2014-12-04

The multistructural method for torsional anharmonicity (MS-T) is employed to compute anharmonic conformationally averaged partition functions which then serve as the basis for the calculation of thermochemical parameters for N2O5 over the temperature range 0-3000 K, and thermal rate constants for the hydrolysis reaction N2O5 + H2O → 2 HNO3 over the temperature range 180-1800 K. The M06-2X hybrid meta-GGA density functional paired with the MG3S basis set is used to compute the properties of all stationary points and the energies, gradients, and Hessians of nonstationary points along the reaction path, with further energy refinement at stationary points obtained via single-point CCSD(T)-F12a/cc-pVTZ-F12 calculations including corrections for core-valence and scalar relativistic effects. The internal rotations in dinitrogen pentoxide are found to generate three structures (conformations) whose contributions are included in the partition function via the MS-T formalism, leading to a computed value for S°(298.15)(N2O5) of 353.45 J mol(-1) K(-1).This new estimate for S°(298.15)(N2O5) is used to reanalyze the equilibrium constants for the reaction NO3 + NO2 = N2O5 measured by Osthoff et al. [Phys. Chem. Chem. Phys. 2007, 9, 5785-5793] to arrive at ΔfH °(298.15) (N2O5) = 14.31 ± 0.53 kJ mol(-1)via the third law method, which compares well with our computed ab initio value of 13.53 ± 0.56 kJ mol(-1). Finally, multistructural canonical variational-transition-state theory with multidimensional tunneling (MS-CVT/MT) is used to study the kinetics for hydrolysis of N2O5 by a single water molecule, whose rate constant can be summarized by the Arrhenius expression 9.51 × 10(-17) (T/298 K)(3.354) e(-7900K/T) cm3 molecule(-1) s(-1) over the temperature range 180-1800 K.

Optimal steering for kinematic vehicles with applications to spatially distributed agents

NASA Astrophysics Data System (ADS)

Brown, Scott; Praeger, Cheryl E.; Giudici, Michael

While there is no universal method to address control problems involving networks of autonomous vehicles, there exist a few promising schemes that apply to different specific classes of problems, which have attracted the attention of many researchers from different fields. In particular, one way to extend techniques that address problems involving a single autonomous vehicle to those involving teams of autonomous vehicles is to use the concept of Voronoi diagram. The Voronoi diagram provides a spatial partition of the environment the team of vehicles operate in, where each element of this partition is associated with a unique vehicle from the team. The partition induces a graph abstraction of the operating space that is in an one-to-one correspondence with the network abstraction of the team of autonomous vehicles; a fact that can provide both conceptual and analytical advantages during mission planning and execution. In this dissertation, we propose the use of a new class of Voronoi-like partitioning schemes with respect to state-dependent proximity (pseudo-) metrics rather than the Euclidean distance or other generalized distance functions, which are typically used in the literature. An important nuance here is that, in contrast to the Euclidean distance, state-dependent metrics can succinctly capture system theoretic features of each vehicle from the team (e.g., vehicle kinematics), as well as the environment-vehicle interactions, which are induced, for example, by local winds/currents. We subsequently illustrate how the proposed concept of state-dependent Voronoi-like partition can induce local control schemes for problems involving networks of spatially distributed autonomous vehicles by examining a sequential pursuit problem of a maneuvering target by a group of pursuers distributed in the plane. The construction of generalized Voronoi diagrams with respect to state-dependent metrics poses some significant challenges. First, the generalized distance metric may be a function of the direction of motion of the vehicle (anisotropic pseudo-distance function) and/or may not be expressible in closed form. Second, such problems fall under the general class of partitioning problems for which the vehicles' dynamics must be taken into account. The topology of the vehicle's configuration space may be non-Euclidean, for example, it may be a manifold embedded in a Euclidean space. In other words, these problems may not be reducible to generalized Voronoi diagram problems for which efficient construction schemes, analytical and/or computational, exist in the literature. This research effort pursues three main objectives. First, we present the complete solution of different steering problems involving a single vehicle in the presence of motion constraints imposed by the maneuverability envelope of the vehicle and/or the presence of a drift field induced by winds/currents in its vicinity. The analysis of each steering problem involving a single vehicle provides us with a state-dependent generalized metric, such as the minimum time-to-go/come. We subsequently use these state-dependent generalized distance functions as the proximity metrics in the formulation of generalized Voronoi-like partitioning problems. The characterization of the solutions of these state-dependent Voronoi-like partitioning problems using either analytical or computational techniques constitutes the second main objective of this dissertation. The third objective of this research effort is to illustrate the use of the proposed concept of state-dependent Voronoi-like partition as a means for passing from control techniques that apply to problems involving a single vehicle to problems involving networks of spatially distributed autonomous vehicles. To this aim, we formulate the problem of sequential/relay pursuit of a maneuvering target by a group of spatially distributed pursuers and subsequently propose a distributed group pursuit strategy that directly derives from the solution of a state-dependent Voronoi-like partitioning problem. (Abstract shortened by UMI.)

Fault-tolerant corrector/detector chip for high-speed data processing

DOEpatents

Andaleon, David D.; Napolitano, Jr., Leonard M.; Redinbo, G. Robert; Shreeve, William O.

1994-01-01

An internally fault-tolerant data error detection and correction integrated circuit device (10) and a method of operating same. The device functions as a bidirectional data buffer between a 32-bit data processor and the remainder of a data processing system and provides a 32-bit datum is provided with a relatively short eight bits of data-protecting parity. The 32-bits of data by eight bits of parity is partitioned into eight 4-bit nibbles and two 4-bit nibbles, respectively. For data flowing towards the processor the data and parity nibbles are checked in parallel and in a single operation employing a dual orthogonal basis technique. The dual orthogonal basis increase the efficiency of the implementation. Any one of ten (eight data, two parity) nibbles are correctable if erroneous, or two different erroneous nibbles are detectable. For data flowing away from the processor the appropriate parity nibble values are calculated and transmitted to the system along with the data. The device regenerates parity values for data flowing in either direction and compares regenerated to generated parity with a totally self-checking equality checker. As such, the device is self-validating and enabled to both detect and indicate an occurrence of an internal failure. A generalization of the device to protect 64-bit data with 16-bit parity to protect against byte-wide errors is also presented.

Fault-tolerant corrector/detector chip for high-speed data processing

DOEpatents

Andaleon, D.D.; Napolitano, L.M. Jr.; Redinbo, G.R.; Shreeve, W.O.

1994-03-01

An internally fault-tolerant data error detection and correction integrated circuit device and a method of operating same is described. The device functions as a bidirectional data buffer between a 32-bit data processor and the remainder of a data processing system and provides a 32-bit datum with a relatively short eight bits of data-protecting parity. The 32-bits of data by eight bits of parity is partitioned into eight 4-bit nibbles and two 4-bit nibbles, respectively. For data flowing towards the processor the data and parity nibbles are checked in parallel and in a single operation employing a dual orthogonal basis technique. The dual orthogonal basis increase the efficiency of the implementation. Any one of ten (eight data, two parity) nibbles are correctable if erroneous, or two different erroneous nibbles are detectable. For data flowing away from the processor the appropriate parity nibble values are calculated and transmitted to the system along with the data. The device regenerates parity values for data flowing in either direction and compares regenerated to generated parity with a totally self-checking equality checker. As such, the device is self-validating and enabled to both detect and indicate an occurrence of an internal failure. A generalization of the device to protect 64-bit data with 16-bit parity to protect against byte-wide errors is also presented. 8 figures.

Acoustically Evoked Different Vibration Pattern Across the Width of the Cochlea Partition

NASA Astrophysics Data System (ADS)

Zha, Dingjun; Chen, Fangyi; Friderberg, Anders; Choudhury, Niloy; Nuttall, Alfred

2011-11-01

Using optical low coherence interferometry, the acoustically evoked vibration patterns of the basilar membrane (BM) and reticular lamina (RL) in the first turn of living guinea pigs were measured as function of the radial location. It was demonstrated that the vibration of the BM varied widely in amplitude, but little in phase across the width of the partition, while the RL had a different vibration pattern compared with the BM.

Resource partitioning by evergreen and deciduous species in a tropical dry forest.

PubMed

Álvarez-Yépiz, Juan C; Búrquez, Alberto; Martínez-Yrízar, Angelina; Teece, Mark; Yépez, Enrico A; Dovciak, Martin

2017-02-01

Niche differentiation can lead to coexistence of plant species by partitioning limiting resources. Light partitioning promotes niche differentiation in tropical humid forests, but it is unclear how niche partitioning occurs in tropical dry forests where both light and soil resources can be limiting. We studied the adult niche of four dominant evergreen (cycad, palm) and drought-deciduous (legume, oak) species co-occurring along environmental gradients. We analyzed light intensity and soil fertility effects on key functional traits related to plant carbon and water economy, how these traits determine species' functional strategies, and how these strategies relate to relative species abundance and spatial patterns. Light intensity was negatively associated with a key trait linked to plant water economy (leaf δ 13 C, a proxy for long-term water-use efficiency-WUE), while soil fertility was negatively associated with a key trait for plant carbon economy (LNC, leaf nitrogen content). Evergreens were highly sclerophyllous and displayed an efficient water economy but poor carbon economy, in agreement with a conservative resource-use strategy (i.e., high WUE but low LNC, photosynthetic rates and stature). Conversely, deciduous species, with an efficient carbon economy but poor water economy, exhibited an exploitative resource-use strategy (i.e., high LNC, photosynthetic rates and stature, but low WUE). Evergreen and deciduous species segregated spatially, particularly at fine-scales, as expected for species with different resource-use strategies. The efficient water economy of evergreens was related to their higher relative abundance, suggesting a functional advantage against drought-deciduous species in water-limited environments within seasonally dry tropical forests.

Mathematical Modeling of the Dynamics of Shoot-Root Interactions and Resource Partitioning in Plant Growth.

PubMed

Feller, Chrystel; Favre, Patrick; Janka, Ales; Zeeman, Samuel C; Gabriel, Jean-Pierre; Reinhardt, Didier

2015-01-01

Plants are highly plastic in their potential to adapt to changing environmental conditions. For example, they can selectively promote the relative growth of the root and the shoot in response to limiting supply of mineral nutrients and light, respectively, a phenomenon that is referred to as balanced growth or functional equilibrium. To gain insight into the regulatory network that controls this phenomenon, we took a systems biology approach that combines experimental work with mathematical modeling. We developed a mathematical model representing the activities of the root (nutrient and water uptake) and the shoot (photosynthesis), and their interactions through the exchange of the substrates sugar and phosphate (Pi). The model has been calibrated and validated with two independent experimental data sets obtained with Petunia hybrida. It involves a realistic environment with a day-and-night cycle, which necessitated the introduction of a transitory carbohydrate storage pool and an endogenous clock for coordination of metabolism with the environment. Our main goal was to grasp the dynamic adaptation of shoot:root ratio as a result of changes in light and Pi supply. The results of our study are in agreement with balanced growth hypothesis, suggesting that plants maintain a functional equilibrium between shoot and root activity based on differential growth of these two compartments. Furthermore, our results indicate that resource partitioning can be understood as the emergent property of many local physiological processes in the shoot and the root without explicit partitioning functions. Based on its encouraging predictive power, the model will be further developed as a tool to analyze resource partitioning in shoot and root crops.

Isotope partitioning of soil respiration: A Bayesian solution to accommodate multiple sources of variability

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ogle, Kiona; Pendall, Elise

Isotopic methods offer great potential for partitioning trace gas fluxes such as soil respiration into their different source contributions. Traditional partitioning methods face challenges due to variability introduced by different measurement methods, fractionation effects, and end-member uncertainty. To address these challenges, we describe in this paper a hierarchical Bayesian (HB) approach for isotopic partitioning of soil respiration that directly accommodates such variability. We apply our HB method to data from an experiment conducted in a shortgrass steppe ecosystem, where decomposition was previously shown to be stimulated by elevated CO 2. Our approach simultaneously fits Keeling plot (KP) models to observationsmore » of soil or soil-respired δ 13C and [CO 2] obtained via chambers and gas wells, corrects the KP intercepts for apparent fractionation (Δ) due to isotope-specific diffusion rates and/or method artifacts, estimates method- and treatment-specific values for Δ, propagates end-member uncertainty, and calculates proportional contributions from two distinct respiration sources (“old” and “new” carbon). The chamber KP intercepts were estimated with greater confidence than the well intercepts and compared to the theoretical value of 4.4‰, our results suggest that Δ varies between 2 and 5.2‰ depending on method (chambers versus wells) and CO 2 treatment. Because elevated CO 2 plots were fumigated with 13C-depleted CO 2, the source contributions were tightly constrained, and new C accounted for 64% (range = 55–73%) of soil respiration. The contributions were less constrained for the ambient CO 2 treatments, but new C accounted for significantly less (47%, range = 15–82%) of soil respiration. Finally, our new HB partitioning approach contrasts our original analysis (higher contribution of old C under elevated CO 2) because it uses additional data sources, accounts for end-member bias, and estimates apparent fractionation effects.« less

TRL - A FORMAL TEST REPRESENTATION LANGUAGE AND TOOL FOR FUNCTIONAL TEST DESIGNS

NASA Technical Reports Server (NTRS)

Hops, J. M.

1994-01-01

A Formal Test Representation Language and Tool for Functional Test Designs (TRL) is an automatic tool and a formal language that is used to implement the Category-Partition Method and produce the specification of test cases in the testing phase of software development. The Category-Partition Method is particularly useful in defining the inputs, outputs and purpose of the test design phase and combines the benefits of choosing normal cases with error exposing properties. Traceability can be maintained quite easily by creating a test design for each objective in the test plan. The effort to transform the test cases into procedures is simplified by using an automatic tool to create the cases based on the test design. The method allows the rapid elimination of undesired test cases from consideration, and easy review of test designs by peer groups. The first step in the category-partition method is functional decomposition, in which the specification and/or requirements are decomposed into functional units that can be tested independently. A secondary purpose of this step is to identify the parameters that affect the behavior of the system for each functional unit. The second step, category analysis, carries the work done in the previous step further by determining the properties or sub-properties of the parameters that would make the system behave in different ways. The designer should analyze the requirements to determine the features or categories of each parameter and how the system may behave if the category were to vary its value. If the parameter undergoing refinement is a data-item, then categories of this data-item may be any of its attributes, such as type, size, value, units, frequency of change, or source. After all the categories for the parameters of the functional unit have been determined, the next step is to partition each category's range space into mutually exclusive values that the category can assume. In choosing partition values, all possible kinds of values should be included, especially the ones that will maximize error detection. The purpose of the final step, partition constraint analysis, is to refine the test design specification so that only the technically effective and economically feasible test cases are implied. TRL is written in C-language to be machine independent. It has been successfully implemented on an IBM PC compatible running MS DOS, a Sun4 series computer running SunOS, an HP 9000/700 series workstation running HP-UX, a DECstation running DEC RISC ULTRIX, and a DEC VAX series computer running VMS. TRL requires 1Mb of disk space and a minimum of 84K of RAM. The documentation is available in electronic form in Word Perfect format. The standard distribution media for TRL is a 5.25 inch 360K MS-DOS format diskette. Alternate distribution media and formats are available upon request. TRL was developed in 1993 and is a copyrighted work with all copyright vested in NASA.

Comparison of modeling approaches for carbon partitioning: Impact on estimates of global net primary production and equilibrium biomass of woody vegetation from MODIS GPP

NASA Astrophysics Data System (ADS)

Ise, Takeshi; Litton, Creighton M.; Giardina, Christian P.; Ito, Akihiko

2010-12-01

Partitioning of gross primary production (GPP) to aboveground versus belowground, to growth versus respiration, and to short versus long-lived tissues exerts a strong influence on ecosystem structure and function, with potentially large implications for the global carbon budget. A recent meta-analysis of forest ecosystems suggests that carbon partitioning to leaves, stems, and roots varies consistently with GPP and that the ratio of net primary production (NPP) to GPP is conservative across environmental gradients. To examine influences of carbon partitioning schemes employed by global ecosystem models, we used this meta-analysis-based model and a satellite-based (MODIS) terrestrial GPP data set to estimate global woody NPP and equilibrium biomass, and then compared it to two process-based ecosystem models (Biome-BGC and VISIT) using the same GPP data set. We hypothesized that different carbon partitioning schemes would result in large differences in global estimates of woody NPP and equilibrium biomass. Woody NPP estimated by Biome-BGC and VISIT was 25% and 29% higher than the meta-analysis-based model for boreal forests, with smaller differences in temperate and tropics. Global equilibrium woody biomass, calculated from model-specific NPP estimates and a single set of tissue turnover rates, was 48 and 226 Pg C higher for Biome-BGC and VISIT compared to the meta-analysis-based model, reflecting differences in carbon partitioning to structural versus metabolically active tissues. In summary, we found that different carbon partitioning schemes resulted in large variations in estimates of global woody carbon flux and storage, indicating that stand-level controls on carbon partitioning are not yet accurately represented in ecosystem models.

A network function-based definition of communities in complex networks.

PubMed

Chauhan, Sanjeev; Girvan, Michelle; Ott, Edward

2012-09-01

We consider an alternate definition of community structure that is functionally motivated. We define network community structure based on the function the network system is intended to perform. In particular, as a specific example of this approach, we consider communities whose function is enhanced by the ability to synchronize and/or by resilience to node failures. Previous work has shown that, in many cases, the largest eigenvalue of the network's adjacency matrix controls the onset of both synchronization and percolation processes. Thus, for networks whose functional performance is dependent on these processes, we propose a method that divides a given network into communities based on maximizing a function of the largest eigenvalues of the adjacency matrices of the resulting communities. We also explore the differences between the partitions obtained by our method and the modularity approach (which is based solely on consideration of network structure). We do this for several different classes of networks. We find that, in many cases, modularity-based partitions do almost as well as our function-based method in finding functional communities, even though modularity does not specifically incorporate consideration of function.

Partitioning of functional and taxonomic diversity in surface-associated microbial communities.

PubMed

Roth-Schulze, Alexandra J; Zozaya-Valdés, Enrique; Steinberg, Peter D; Thomas, Torsten

2016-12-01

Surfaces, including those submerged in the marine environment, are subjected to constant interactions and colonisation by surrounding microorganisms. The principles that determine the assembly of those epibiotic communities are however poorly understood. In this study, we employed a hierarchical design to assess the functionality and diversity of microbial communities on different types of host surfaces (e.g. macroalgae, seagrasses). We found that taxonomic diversity was unique to each type of host, but that the majority of functions (> 95%) could be found in any given surface community, suggesting a high degree of functional redundancy. However, some community functions were enriched on certain surfaces and were related to host-specific properties (e.g. the degradation of specific polysaccharides). Together these observations support a model, whereby communities on surfaces are assembled from guilds of microorganisms with a functionality that is partitioned into general properties for a surface-associated life-style, but also specific features that mediate host-specificity. © 2016 Society for Applied Microbiology and John Wiley & Sons Ltd.

Nontrivial thermodynamics in 't Hooft's large-N limit

NASA Astrophysics Data System (ADS)

Cubero, Axel Cortés

2015-05-01

We study the finite volume/temperature correlation functions of the (1 +1 )-dimensional SU (N ) principal chiral sigma model in the planar limit. The exact S-matrix of the sigma model is known to simplify drastically at large N , and this leads to trivial thermodynamic Bethe ansatz (TBA) equations. The partition function, if derived using the TBA, can be shown to be that of free particles. We show that the correlation functions and expectation values of operators at finite volume/temperature are not those of the free theory, and that the TBA does not give enough information to calculate them. Our analysis is done using the Leclair-Mussardo formula for finite-volume correlators, and knowledge of the exact infinite-volume form factors. We present analytical results for the one-point function of the energy-momentum tensor, and the two-point function of the renormalized field operator. The results for the energy-momentum tensor can be used to define a nontrivial partition function.

Data approximation using a blending type spline construction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dalmo, Rune; Bratlie, Jostein

2014-11-18

Generalized expo-rational B-splines (GERBS) is a blending type spline construction where local functions at each knot are blended together by C{sup k}-smooth basis functions. One way of approximating discrete regular data using GERBS is by partitioning the data set into subsets and fit a local function to each subset. Partitioning and fitting strategies can be devised such that important or interesting data points are interpolated in order to preserve certain features. We present a method for fitting discrete data using a tensor product GERBS construction. The method is based on detection of feature points using differential geometry. Derivatives, which aremore » necessary for feature point detection and used to construct local surface patches, are approximated from the discrete data using finite differences.« less

Applications of CCSDS recommendations to Integrated Ground Data Systems (IGDS)

NASA Technical Reports Server (NTRS)

Mizuta, Hiroshi; Martin, Daniel; Kato, Hatsuhiko; Ihara, Hirokazu

1993-01-01

This paper describes an application of the CCSDS Principle Network (CPH) service model to communications network elements of a postulated Integrated Ground Data System (IGDS). Functions are drawn principally from COSMICS (Cosmic Information and Control System), an integrated space control infrastructure, and the Earth Observing System Data and Information System (EOSDIS) Core System (ECS). From functional requirements, this paper derives a set of five communications network partitions which, taken together, support proposed space control infrastructures and data distribution systems. Our functional analysis indicates that the five network partitions derived in this paper should effectively interconnect the users, centers, processors, and other architectural elements of an IGDS. This paper illustrates a useful application of the CCSDS (Consultive Committee for Space Data Systems) Recommendations to ground data system development.

Structural and functional partitioning of bread wheat chromosome 3B.

PubMed

Choulet, Frédéric; Alberti, Adriana; Theil, Sébastien; Glover, Natasha; Barbe, Valérie; Daron, Josquin; Pingault, Lise; Sourdille, Pierre; Couloux, Arnaud; Paux, Etienne; Leroy, Philippe; Mangenot, Sophie; Guilhot, Nicolas; Le Gouis, Jacques; Balfourier, Francois; Alaux, Michael; Jamilloux, Véronique; Poulain, Julie; Durand, Céline; Bellec, Arnaud; Gaspin, Christine; Safar, Jan; Dolezel, Jaroslav; Rogers, Jane; Vandepoele, Klaas; Aury, Jean-Marc; Mayer, Klaus; Berges, Hélène; Quesneville, Hadi; Wincker, Patrick; Feuillet, Catherine

2014-07-18

We produced a reference sequence of the 1-gigabase chromosome 3B of hexaploid bread wheat. By sequencing 8452 bacterial artificial chromosomes in pools, we assembled a sequence of 774 megabases carrying 5326 protein-coding genes, 1938 pseudogenes, and 85% of transposable elements. The distribution of structural and functional features along the chromosome revealed partitioning correlated with meiotic recombination. Comparative analyses indicated high wheat-specific inter- and intrachromosomal gene duplication activities that are potential sources of variability for adaption. In addition to providing a better understanding of the organization, function, and evolution of a large and polyploid genome, the availability of a high-quality sequence anchored to genetic maps will accelerate the identification of genes underlying important agronomic traits. Copyright © 2014, American Association for the Advancement of Science.

Caustics, counting maps and semi-classical asymptotics

NASA Astrophysics Data System (ADS)

Ercolani, N. M.

2011-02-01

This paper develops a deeper understanding of the structure and combinatorial significance of the partition function for Hermitian random matrices. The coefficients of the large N expansion of the logarithm of this partition function, also known as the genus expansion (and its derivatives), are generating functions for a variety of graphical enumeration problems. The main results are to prove that these generating functions are, in fact, specific rational functions of a distinguished irrational (algebraic) function, z0(t). This distinguished function is itself the generating function for the Catalan numbers (or generalized Catalan numbers, depending on the choice of weight of the parameter t). It is also a solution of the inviscid Burgers equation for certain initial data. The shock formation, or caustic, of the Burgers characteristic solution is directly related to the poles of the rational forms of the generating functions. As an intriguing application, one gains new insights into the relation between certain derivatives of the genus expansion, in a double-scaling limit, and the asymptotic expansion of the first Painlevé transcendent. This provides a precise expression of the Painlevé asymptotic coefficients directly in terms of the coefficients of the partial fractions expansion of the rational form of the generating functions established in this paper. Moreover, these insights point towards a more general program relating the first Painlevé hierarchy to the higher order structure of the double-scaling limit through the specific rational structure of generating functions in the genus expansion. The paper closes with a discussion of the relation of this work to recent developments in understanding the asymptotics of graphical enumeration. As a by-product, these results also yield new information about the asymptotics of recurrence coefficients for orthogonal polynomials with respect to exponential weights, the calculation of correlation functions for certain tied random walks on a 1D lattice, and the large time asymptotics of random matrix partition functions.

An automated and objective method for age partitioning of reference intervals based on continuous centile curves.

PubMed

Yang, Qian; Lew, Hwee Yeong; Peh, Raymond Hock Huat; Metz, Michael Patrick; Loh, Tze Ping

2016-10-01

Reference intervals are the most commonly used decision support tool when interpreting quantitative laboratory results. They may require partitioning to better describe subpopulations that display significantly different reference values. Partitioning by age is particularly important for the paediatric population since there are marked physiological changes associated with growth and maturation. However, most partitioning methods are either technically complex or require prior knowledge of the underlying physiology/biological variation of the population. There is growing interest in the use of continuous centile curves, which provides seamless laboratory reference values as a child grows, as an alternative to rigidly described fixed reference intervals. However, the mathematical functions that describe these curves can be complex and may not be easily implemented in laboratory information systems. Hence, the use of fixed reference intervals is expected to continue for a foreseeable time. We developed a method that objectively proposes optimised age partitions and reference intervals for quantitative laboratory data (http://research.sph.nus.edu.sg/pp/ppResult.aspx), based on the sum of gradient that best describes the underlying distribution of the continuous centile curves. It is hoped that this method may improve the selection of age intervals for partitioning, which is receiving increasing attention in paediatric laboratory medicine. Copyright © 2016 Royal College of Pathologists of Australasia. Published by Elsevier B.V. All rights reserved.

Interactions among resource partitioning, sampling effect, and facilitation on the biodiversity effect: a modeling approach.

PubMed

Flombaum, Pedro; Sala, Osvaldo E; Rastetter, Edward B

2014-02-01

Resource partitioning, facilitation, and sampling effect are the three mechanisms behind the biodiversity effect, which is depicted usually as the effect of plant-species richness on aboveground net primary production. These mechanisms operate simultaneously but their relative importance and interactions are difficult to unravel experimentally. Thus, niche differentiation and facilitation have been lumped together and separated from the sampling effect. Here, we propose three hypotheses about interactions among the three mechanisms and test them using a simulation model. The model simulated water movement through soil and vegetation, and net primary production mimicking the Patagonian steppe. Using the model, we created grass and shrub monocultures and mixtures, controlled root overlap and grass water-use efficiency (WUE) to simulate gradients of biodiversity, resource partitioning and facilitation. The presence of shrubs facilitated grass growth by increasing its WUE and in turn increased the sampling effect, whereas root overlap (resource partitioning) had, on average, no effect on sampling effect. Interestingly, resource partitioning and facilitation interacted so the effect of facilitation on sampling effect decreased as resource partitioning increased. Sampling effect was enhanced by the difference between the two functional groups in their efficiency in using resources. Morphological and physiological differences make one group outperform the other; once these differences were established further differences did not enhance the sampling effect. In addition, grass WUE and root overlap positively influence the biodiversity effect but showed no interactions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Do, Hainam, E-mail: h.do@nottingham.ac.uk, E-mail: richard.wheatley@nottingham.ac.uk; Wheatley, Richard J., E-mail: h.do@nottingham.ac.uk, E-mail: richard.wheatley@nottingham.ac.uk

A robust and model free Monte Carlo simulation method is proposed to address the challenge in computing the classical density of states and partition function of solids. Starting from the minimum configurational energy, the algorithm partitions the entire energy range in the increasing energy direction (“upward”) into subdivisions whose integrated density of states is known. When combined with the density of states computed from the “downward” energy partitioning approach [H. Do, J. D. Hirst, and R. J. Wheatley, J. Chem. Phys. 135, 174105 (2011)], the equilibrium thermodynamic properties can be evaluated at any temperature and in any phase. The methodmore » is illustrated in the context of the Lennard-Jones system and can readily be extended to other molecular systems and clusters for which the structures are known.« less

The Role of High Pressure and Inert Gases in the Production and Reversal of the High Pressure Neurological Syndrome.

DTIC Science & Technology

1982-08-06

mine, and phenytoin . All except the latter and/3-chloralose caused marked decreases in order. The bilayer/buffer partition coefficients of...phenobarbital, phenytoin , and urethane were measured. The change-in-order parameter as a function of total anesthetic concen- tration varied widely but when the...BY GENERAL ANESTHETICS 85 to disorder egg phosphatidylcholine:cholesterol (2:1) bi- Partition coefficients of phenobarbital and phenytoin layers. This

A Fifth-order Symplectic Trigonometrically Fitted Partitioned Runge-Kutta Method

NASA Astrophysics Data System (ADS)

Kalogiratou, Z.; Monovasilis, Th.; Simos, T. E.

2007-09-01

Trigonometrically fitted symplectic Partitioned Runge Kutta (EFSPRK) methods for the numerical integration of Hamoltonian systems with oscillatory solutions are derived. These methods integrate exactly differential systems whose solutions can be expressed as linear combinations of the set of functions sin(wx),cos(wx), w∈R. We modify a fifth order symplectic PRK method with six stages so to derive an exponentially fitted SPRK method. The methods are tested on the numerical integration of the two body problem.

A double-panel active segmented partition module using decoupled analog feedback controllers: numerical model.

PubMed

Sagers, Jason D; Leishman, Timothy W; Blotter, Jonathan D

2009-06-01

Low-frequency sound transmission has long plagued the sound isolation performance of lightweight partitions. Over the past 2 decades, researchers have investigated actively controlled structures to prevent sound transmission from a source space into a receiving space. An approach using active segmented partitions (ASPs) seeks to improve low-frequency sound isolation capabilities. An ASP is a partition which has been mechanically and acoustically segmented into a number of small individually controlled modules. This paper provides a theoretical and numerical development of a single ASP module configuration, wherein each panel of the double-panel structure is independently actuated and controlled by an analog feedback controller. A numerical model is developed to estimate frequency response functions for the purpose of controller design, to understand the effects of acoustic coupling between the panels, to predict the transmission loss of the module in both passive and active states, and to demonstrate that the proposed ASP module will produce bidirectional sound isolation.

Sharing the cell's bounty - organelle inheritance in yeast.

PubMed

Knoblach, Barbara; Rachubinski, Richard A

2015-02-15

Eukaryotic cells replicate and partition their organelles between the mother cell and the daughter cell at cytokinesis. Polarized cells, notably the budding yeast Saccharomyces cerevisiae, are well suited for the study of organelle inheritance, as they facilitate an experimental dissection of organelle transport and retention processes. Much progress has been made in defining the molecular players involved in organelle partitioning in yeast. Each organelle uses a distinct set of factors - motor, anchor and adaptor proteins - that ensures its inheritance by future generations of cells. We propose that all organelles, regardless of origin or copy number, are partitioned by the same fundamental mechanism involving division and segregation. Thus, the mother cell keeps, and the daughter cell receives, their fair and equitable share of organelles. This mechanism of partitioning moreover facilitates the segregation of organelle fragments that are not functionally equivalent. In this Commentary, we describe how this principle of organelle population control affects peroxisomes and other organelles, and outline its implications for yeast life span and rejuvenation. © 2015. Published by The Company of Biologists Ltd.

Generalization of multifractal theory within quantum calculus

NASA Astrophysics Data System (ADS)

Olemskoi, A.; Shuda, I.; Borisyuk, V.

2010-03-01

On the basis of the deformed series in quantum calculus, we generalize the partition function and the mass exponent of a multifractal, as well as the average of a random variable distributed over a self-similar set. For the partition function, such expansion is shown to be determined by binomial-type combinations of the Tsallis entropies related to manifold deformations, while the mass exponent expansion generalizes the known relation τq=Dq(q-1). We find the equation for the set of averages related to ordinary, escort, and generalized probabilities in terms of the deformed expansion as well. Multifractals related to the Cantor binomial set, exchange currency series, and porous-surface condensates are considered as examples.

Notes on integral identities for 3d supersymmetric dualities

NASA Astrophysics Data System (ADS)

Aghaei, Nezhla; Amariti, Antonio; Sekiguchi, Yuta

2018-04-01

Four dimensional N=2 Argyres-Douglas theories have been recently conjectured to be described by N=1 Lagrangian theories. Such models, once reduced to 3d, should be mirror dual to Lagrangian N=4 theories. This has been numerically checked through the matching of the partition functions on the three sphere. In this article, we provide an analytic derivation for this result in the A 2 n-1 case via hyperbolic hypergeometric integrals. We study the D 4 case as well, commenting on some open questions and possible resolutions. In the second part of the paper we discuss other integral identities leading to the matching of the partition functions in 3d dual pairs involving higher monopole superpotentials.

The brain as a "hyper-network": the key role of neural networks as main producers of the integrated brain actions especially via the "broadcasted" neuroconnectomics.

PubMed

Agnati, Luigi F; Marcoli, Manuela; Maura, Guido; Woods, Amina; Guidolin, Diego

2018-06-01

Investigations of brain complex integrative actions should consider beside neural networks, glial, extracellular molecular, and fluid channels networks. The present paper proposes that all these networks are assembled into the brain hyper-network that has as fundamental components, the tetra-partite synapses, formed by neural, glial, and extracellular molecular networks. Furthermore, peri-synaptic astrocytic processes by modulating the perviousness of extracellular fluid channels control the signals impinging on the tetra-partite synapses. It has also been surmised that global signalling via astrocytes networks and highly pervasive signals, such as electromagnetic fields (EMFs), allow the appropriate integration of the various networks especially at crucial nodes level, the tetra-partite synapses. As a matter of fact, it has been shown that astrocytes can form gap-junction-coupled syncytia allowing intercellular communication characterised by a rapid and possibly long-distance transfer of signals. As far as the EMFs are concerned, the concept of broadcasted neuroconnectomics (BNC) has been introduced to describe highly pervasive signals involved in resetting the information handling of brain networks at various miniaturisation levels. In other words, BNC creates, thanks to the EMFs, generated especially by neurons, different assemblages among the various networks forming the brain hyper-network. Thus, it is surmised that neuronal networks are the "core components" of the brain hyper-network that has as special "nodes" the multi-facet tetra-partite synapses. Furthermore, it is suggested that investigations on the functional plasticity of multi-partite synapses in response to BNC can be the background for a new understanding and perhaps a new modelling of brain morpho-functional organisation and integrative actions.

Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity.

PubMed

Bao, Junwei Lucas; Xing, Lili; Truhlar, Donald G

2017-06-13

For molecules with multiple torsions, an accurate evaluation of the molecular partition function requires consideration of multiple structures and their torsional-potential anharmonicity. We previously developed a method called MS-T for this problem, and it requires an exhaustive conformational search with frequency calculations for all the distinguishable conformers; this can become expensive for molecules with a large number of torsions (and hence a large number of structures) if it is carried out with high-level methods. In the present work, we propose a cost-effective method to approximate the MS-T partition function when there are a large number of structures, and we test it on a transition state that has eight torsions. This new method is a dual-level method that combines an exhaustive conformer search carried out by a low-level electronic structure method (for instance, AM1, which is very inexpensive) and selected calculations with a higher-level electronic structure method (for example, density functional theory with a functional that is suitable for conformational analysis and thermochemistry). To provide a severe test of the new method, we consider a transition state structure that has 8 torsional degrees of freedom; this transition state structure is formed along one of the reaction pathways of the hydrogen abstraction reaction (at carbon-1) of ketohydroperoxide (KHP; its IUPAC name is 4-hydroperoxy-2-pentanone) by OH radical. We find that our proposed dual-level method is able to significantly reduce the computational cost for computing MS-T partition functions for this test case with a large number of torsions and with a large number of conformers because we carry out high-level calculations for only a fraction of the distinguishable conformers found by the low-level method. In the example studied here, the dual-level method with 40 high-level optimizations (1.8% of the number of optimizations in a coarse-grained full search and 0.13% of the number of optimizations in a fine-grained full search) reproduces the full calculation of the high-level partition function within a factor of 1.0 to 2.0 from 200 to 1000 K. The error in the dual-level method can be further reduced to factors of 0.6 to 1.1 over the whole temperature interval from 200 to 2400 K by optimizing 128 structures (5.9% of the number of optimizations in a fine-grained full search and 0.41% of the number of optimizations in a fine-grained full search). These factor-of-two or better errors are small compared to errors up to a factor of 1.0 × 10 3 if one neglects multistructural effects for the case under study.

Theoretical estimation of 13C-D clumped isotope effects in methyl of several organic compound

NASA Astrophysics Data System (ADS)

LIU, Q.; Yin, X.; Liu, Y.

2015-12-01

Recent developments in mass spectrometry and tunable infrared laser direct absorption spectroscopy make it possible to measure 13C-D clumped isotope effects of methane. These techniques can be further applied to determine 13C-D clumped isotope effects of methyl fragments, therefore need accurate equilirbium Δi values to calibrate experimental measurements. In this study, we calculate temperature depandences of 13C-D clumped isotope signatures in methyl of several organic compounds including ethane, propane, acetic acid, etc. Our calculation are performed at CCSD/6-311+G(3df,3pd) by using Gaussian 03 program with no scale treament. Our results show that the Δi values of 13C-D clumping in methyl fragments of different organic compounds yield similar signals (~5.5‰ at 25˚C, slightly lower than Δi value of 13C-D clumping in methane). For testing the calculated accuracy, theoretical treaments beyond the harmonic level by including several higher-order corrections to the Bigeleisen-Mayer equation are used. Contributions from higher-order corrections (e.g., AnZPE, AnEXC, VrZPE, VrEXC, QmCorr and CenDist) are estimated to repire the ignorings of the Bigeleisen-Mayer equation (the anharmonic effects of vibration, vibration-rotation coupling, quantum mechanics and centrifugal distortion for rotation, etc.) for the calculation of partition function ratios. The results show that the higher-order corrections contribute ~0.05‰ at 25˚C, which is similar to the contribution for calculating 13C-D clumped isotope signature of methane. By comparing our calculated frequencies to the measured ones, the uncertainty of our calculation of Δi values 13C-D clumping in methyl fragments is considered to be within ~0.05‰ at room temperature.

The impact of xylem cavitation on water potential isotherms measured by the pressure chamber technique in Metasequoia glyptostroboides Hu & W.C. Cheng.

PubMed

Yang, Dongmei; Pan, Shaoan; Tyree, Melvin T

2016-08-01

Pressure-volume (PV) curve analysis is the most common and accurate way of estimating all components of the water relationships in leaves (water potential isotherms) as summarized in the Höfler diagram. PV curve analysis yields values of osmotic pressure, turgor pressure, and elastic modulus of cell walls as a function of relative water content. It allows the computation of symplasmic/apoplastic water content partitioning. For about 20 years, cavitation in xylem has been postulated as a possible source of error when estimating the above parameters, but, to the best of the authors' knowledge, no one has ever previously quantified its influence. Results in this paper provide independent estimates of osmotic pressure by PV curve analysis and by thermocouple psychrometer measurement. An anatomical evaluation was also used for the first time to compare apoplastic water fraction estimates from PV analysis with anatomical values. Conclusions include: (i) PV curve values of osmotic pressure are underestimated prior to correcting osmotic pressure for water loss by cavitation in Metasequoia glyptostroboides; (ii) psychrometer estimates of osmotic pressure obtained in tissues killed by freezing or heating agreed with PV values before correction for apoplastic water dilution; (iii) after correction for dilution effects, a solute concentration enhancement (0.27MPa or 0.11 osmolal) was revealed. The possible sources of solute enhancement were starch hydrolysis and release of ions from the Donnan free space of needle cell walls. © The Author 2016. Published by Oxford University Press on behalf of the Society for Experimental Biology. All rights reserved. For permissions, please email: journals.permissions@oup.com.

Quadratic forms involving Green's and Robin functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dubinin, Vladimir N

2009-10-31

General inequalities for quadratic forms with coefficients depending on the values of Green's and Robin functions are obtained. These inequalities cover also the reduced moduli of strips and half-strips. Some applications of the results obtained to extremal partitioning problems and related questions of geometric function theory are discussed. Bibliography: 29 titles.

Multiple D3-Instantons and Mock Modular Forms I

NASA Astrophysics Data System (ADS)

Alexandrov, Sergei; Banerjee, Sibasish; Manschot, Jan; Pioline, Boris

2017-07-01

We study D3-instanton corrections to the hypermultiplet moduli space in type IIB string theory compactified on a Calabi-Yau threefold. In a previous work, consistency of D3-instantons with S-duality was established at first order in the instanton expansion, using the modular properties of the M5-brane elliptic genus. We extend this analysis to the two-instanton level, where wall-crossing phenomena start playing a role. We focus on the contact potential, an analogue of the Kähler potential which must transform as a modular form under S-duality. We show that it can be expressed in terms of a suitable modification of the partition function of D4-D2-D0 BPS black holes, constructed out of the generating function of MSW invariants (the latter coincide with Donaldson-Thomas invariants in a particular chamber). Modular invariance of the contact potential then requires that, in the case where the D3-brane wraps a reducible divisor, the generating function of MSW invariants must transform as a vector-valued mock modular form, with a specific modular completion built from the MSW invariants of the constituents. Physically, this gives a powerful constraint on the degeneracies of BPS black holes. Mathematically, our result gives a universal prediction for the modular properties of Donaldson-Thomas invariants of pure two-dimensional sheaves.

Understanding rapid changes in phase partitioning between cloud liquid and ice in an Arctic stratiform mixed-phase cloud

NASA Astrophysics Data System (ADS)

Kalesse, Heike; de Boer, Gijs; Solomon, Amy; Oue, Mariko; Ahlgrimm, Maike; Zhang, Damao; Shupe, Matthew; Luke, Edward; Protat, Alain

2016-04-01

In the Arctic, a region particularly sensitive to climate change, mixed-phase clouds occur as persistent single or multiple stratiform layers. For many climate models, the correct partitioning of hydrometeor phase (liquid vs. ice) remains a challenge. However, this phase partitioning plays an important role for precipitation processes and the radiation budget. To better understand the partitioning of phase in Arctic clouds, observations using a combination of surface-based remote sensors are useful. In this study, the focus is on a persistent low-level single-layer stratiform Arctic mixed-phase cloud observed during March 11-12, 2013 at the US Department of Energy's (DOE) Atmospheric Radiation Measurement (ARM) North Slope of Alaska (NSA) permanent site in Barrow, Alaska. This case is of particular interest due to two significant shifts in observed precipitation intensity over a 36 hour period. For the first 12 hours of this case, the observed liquid portion of the cloud cover featured a stable cloud top height with a gradually descending liquid cloud base and continuous ice precipitation. Then the ice precipitation intensity significantly decreased. A second decrease in ice precipitation intensity was observed a few hours later coinciding with the advection of a cirrus over the site. Through analysis of the data collected by extensive ground-based remote-sensing and in-situ observing systems as well as Nested Weather Research and Forecasting (WRF) simulations and ECMWF radiation scheme simulations, we try to shed light on the processes responsible for these rapid changes in precipitation rates. A variety of parameters such as the evolution of the internal dynamics and microphysics of the low-level mixed-phase cloud and the influence of the cirrus cloud are evaluated.

Effect of sources of calcium salts of fatty acids on production, nutrient digestibility, energy balance, and carryover effects of early lactation grazing dairy cows.

PubMed

de Souza, Jonas; Batistel, Fernanda; Santos, Flávio Augusto Portela

2017-02-01

The objective of our study was to investigate the effects of sources of calcium salts of fatty acids (FA) on production, nutrient digestibility, energy balance, and carryover effects of early lactation grazing dairy cows. Treatment diets were offered from 3 to 16 wk postpartum (the treatment period), in which all cows grazed elephantgrass (Pennisetum purpureum 'Cameroon') and treatments were added to a concentrate supplement. The treatments were (1) control (concentrate without supplemental fat); (2) concentrate with calcium salts of soybean FA (CSSO); and (3) concentrate with calcium salts of palm FA (CSPO). From 17 to 42 wk postpartum (the carryover period), all cows received a common diet fed as a total mixed ration. During the treatment period, CSPO increased milk yield, milk fat yield, 3.5% fat-corrected milk, energy-corrected milk, and cumulative milk yield compared with control and CSSO. Treatment CSSO increased the yield of milk but did not affect 3.5% fat-corrected milk or energy-corrected compared with control. Also, CSSO decreased milk fat yield, dry matter intake, neutral detergent fiber digestibility, and body weight and body condition loss. Compared with control, both CSSO and CSPO increased feed efficiency (3.5% fat-corrected milk:dry matter intake), and CSPO increased feed efficiency compared with CSSO. When considering energy partitioning (as % energy intake), CSPO increased energy partitioning toward milk and increased energy mobilized from body reserves compared with control and CSSO. Furthermore, CSSO tended to reduce the mobilization of energy from body reserves compared with control. In the carryover period, no differences in milk composition were observed among treatments. A treatment by time interaction was observed during the carryover period for milk yield because cows on CSPO maintained higher production compared with control and CSSO cows until 30 wk postpartum; CSSO had a lower carryover effect sustaining higher milk yield compared with control until 25 wk postpartum. In conclusion, supplementation with CSPO was an effective strategy to increase energy intake and yields of milk and milk solids and it had a greater carryover effect. Supplementation with CSSO resulted in lower mobilization of reserves and less variation in body weight and body condition throughout lactation. Copyright © 2017 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Partition functions and equilibrium constants for diatomic molecules and atoms of astrophysical interest

NASA Astrophysics Data System (ADS)

Barklem, P. S.; Collet, R.

2016-04-01

Partition functions and dissociation equilibrium constants are presented for 291 diatomic molecules for temperatures in the range from near absolute zero to 10 000 K, thus providing data for many diatomic molecules of astrophysical interest at low temperature. The calculations are based on molecular spectroscopic data from the book of Huber & Herzberg (1979, Constants of Diatomic Molecules) with significant improvements from the literature, especially updated data for ground states of many of the most important molecules by Irikura (2007, J. Phys. Chem. Ref. Data, 36, 389). Dissociation energies are collated from compilations of experimental and theoretical values. Partition functions for 284 species of atoms for all elements from H to U are also presented based on data collected at NIST. The calculated data are expected to be useful for modelling a range of low density astrophysical environments, especially star-forming regions, protoplanetary disks, the interstellar medium, and planetary and cool stellar atmospheres. The input data, which will be made available electronically, also provides a possible foundation for future improvement by the community. Full Tables 1-8 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/588/A96

Programming in a proposed 9X distributed Ada

NASA Technical Reports Server (NTRS)

Waldrop, Raymond S.; Volz, Richard A.; Goldsack, Stephen J.; Holzbach-Valero, A. A.

1991-01-01

The studies of the proposed Ada 9X constructs for distribution, now referred to as AdaPT are reported. The goals for this time period were to revise the chosen example scenario and to begin studying about how the proposed constructs might be implemented. The example scenario chosen is the Submarine Combat Information Center (CIC) developed by IBM for the Navy. The specification provided by IBM was preliminary and had several deficiencies. To address these problems, some changes to the scenario specification were made. Some of the more important changes include: (1) addition of a system database management function; (2) addition of a fourth processing unit to the standard resources; (3) addition of an operator console interface function; and (4) removal of the time synchronization function. To implement the CIC scenario in AdaPT, the decided strategy were publics, partitions, and nodes. The principle purpose for implementing the CIC scenario was to demonstrate how the AdaPT constructs interact with the program structure. While considering ways that the AdaPt constructs might be translated to Ada 83, it was observed that the partition construct could reasonably be modeled as an abstract data type. Although this gives a useful method of modeling partitions, it does not at all address the configuration aspects on the node construct.

Exact calculation of loop formation probability identifies folding motifs in RNA secondary structures.

PubMed

Sloma, Michael F; Mathews, David H

2016-12-01

RNA secondary structure prediction is widely used to analyze RNA sequences. In an RNA partition function calculation, free energy nearest neighbor parameters are used in a dynamic programming algorithm to estimate statistical properties of the secondary structure ensemble. Previously, partition functions have largely been used to estimate the probability that a given pair of nucleotides form a base pair, the conditional stacking probability, the accessibility to binding of a continuous stretch of nucleotides, or a representative sample of RNA structures. Here it is demonstrated that an RNA partition function can also be used to calculate the exact probability of formation of hairpin loops, internal loops, bulge loops, or multibranch loops at a given position. This calculation can also be used to estimate the probability of formation of specific helices. Benchmarking on a set of RNA sequences with known secondary structures indicated that loops that were calculated to be more probable were more likely to be present in the known structure than less probable loops. Furthermore, highly probable loops are more likely to be in the known structure than the set of loops predicted in the lowest free energy structures. © 2016 Sloma and Mathews; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

Congenital blindness is associated with large-scale reorganization of anatomical networks.

PubMed

Hasson, Uri; Andric, Michael; Atilgan, Hicret; Collignon, Olivier

2016-03-01

Blindness is a unique model for understanding the role of experience in the development of the brain's functional and anatomical architecture. Documenting changes in the structure of anatomical networks for this population would substantiate the notion that the brain's core network-level organization may undergo neuroplasticity as a result of life-long experience. To examine this issue, we compared whole-brain networks of regional cortical-thickness covariance in early blind and matched sighted individuals. This covariance is thought to reflect signatures of integration between systems involved in similar perceptual/cognitive functions. Using graph-theoretic metrics, we identified a unique mode of anatomical reorganization in the blind that differed from that found for sighted. This was seen in that network partition structures derived from subgroups of blind were more similar to each other than they were to partitions derived from sighted. Notably, after deriving network partitions, we found that language and visual regions tended to reside within separate modules in sighted but showed a pattern of merging into shared modules in the blind. Our study demonstrates that early visual deprivation triggers a systematic large-scale reorganization of whole-brain cortical-thickness networks, suggesting changes in how occipital regions interface with other functional networks in the congenitally blind. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

Skeletonization and Partitioning of Digital Images Using Discrete Morse Theory.

PubMed

Delgado-Friedrichs, Olaf; Robins, Vanessa; Sheppard, Adrian

2015-03-01

We show how discrete Morse theory provides a rigorous and unifying foundation for defining skeletons and partitions of grayscale digital images. We model a grayscale image as a cubical complex with a real-valued function defined on its vertices (the voxel values). This function is extended to a discrete gradient vector field using the algorithm presented in Robins, Wood, Sheppard TPAMI 33:1646 (2011). In the current paper we define basins (the building blocks of a partition) and segments of the skeleton using the stable and unstable sets associated with critical cells. The natural connection between Morse theory and homology allows us to prove the topological validity of these constructions; for example, that the skeleton is homotopic to the initial object. We simplify the basins and skeletons via Morse-theoretic cancellation of critical cells in the discrete gradient vector field using a strategy informed by persistent homology. Simple working Python code for our algorithms for efficient vector field traversal is included. Example data are taken from micro-CT images of porous materials, an application area where accurate topological models of pore connectivity are vital for fluid-flow modelling.

Mathematical Modeling of the Dynamics of Shoot-Root Interactions and Resource Partitioning in Plant Growth

PubMed Central

Feller, Chrystel; Favre, Patrick; Janka, Ales; Zeeman, Samuel C.; Gabriel, Jean-Pierre; Reinhardt, Didier

2015-01-01

Plants are highly plastic in their potential to adapt to changing environmental conditions. For example, they can selectively promote the relative growth of the root and the shoot in response to limiting supply of mineral nutrients and light, respectively, a phenomenon that is referred to as balanced growth or functional equilibrium. To gain insight into the regulatory network that controls this phenomenon, we took a systems biology approach that combines experimental work with mathematical modeling. We developed a mathematical model representing the activities of the root (nutrient and water uptake) and the shoot (photosynthesis), and their interactions through the exchange of the substrates sugar and phosphate (Pi). The model has been calibrated and validated with two independent experimental data sets obtained with Petunia hybrida. It involves a realistic environment with a day-and-night cycle, which necessitated the introduction of a transitory carbohydrate storage pool and an endogenous clock for coordination of metabolism with the environment. Our main goal was to grasp the dynamic adaptation of shoot:root ratio as a result of changes in light and Pi supply. The results of our study are in agreement with balanced growth hypothesis, suggesting that plants maintain a functional equilibrium between shoot and root activity based on differential growth of these two compartments. Furthermore, our results indicate that resource partitioning can be understood as the emergent property of many local physiological processes in the shoot and the root without explicit partitioning functions. Based on its encouraging predictive power, the model will be further developed as a tool to analyze resource partitioning in shoot and root crops. PMID:26154262

On k-ary n-cubes: Theory and applications

NASA Technical Reports Server (NTRS)

Mao, Weizhen; Nicol, David M.

1994-01-01

Many parallel processing networks can be viewed as graphs called k-ary n-cubes, whose special cases include rings, hypercubes and toruses. In this paper, combinatorial properties of k-ary n-cubes are explored. In particular, the problem of characterizing the subgraph of a given number of nodes with the maximum edge count is studied. These theoretical results are then used to compute a lower bounding function in branch-and-bound partitioning algorithms and to establish the optimality of some irregular partitions.

Ligand-promoted protein folding by biased kinetic partitioning.

PubMed

Hingorani, Karan S; Metcalf, Matthew C; Deming, Derrick T; Garman, Scott C; Powers, Evan T; Gierasch, Lila M

2017-04-01

Protein folding in cells occurs in the presence of high concentrations of endogenous binding partners, and exogenous binding partners have been exploited as pharmacological chaperones. A combined mathematical modeling and experimental approach shows that a ligand improves the folding of a destabilized protein by biasing the kinetic partitioning between folding and alternative fates (aggregation or degradation). Computationally predicted inhibition of test protein aggregation and degradation as a function of ligand concentration are validated by experiments in two disparate cellular systems.

Ligand-Promoted Protein Folding by Biased Kinetic Partitioning

PubMed Central

Hingorani, Karan S.; Metcalf, Matthew C.; Deming, Derrick T.; Garman, Scott C.; Powers, Evan T.; Gierasch, Lila M.

2017-01-01

Protein folding in cells occurs in the presence of high concentrations of endogenous binding partners, and exogenous binding partners have been exploited as pharmacological chaperones. A combined mathematical modeling and experimental approach shows that a ligand improves the folding of a destabilized protein by biasing the kinetic partitioning between folding and alternative fates (aggregation or degradation). Computationally predicted inhibition of test protein aggregation and degradation as a function of ligand concentration are validated by experiments in two disparate cellular systems. PMID:28218913

Segmentation schema for enhancing land cover identification: A case study using Sentinel 2 data

NASA Astrophysics Data System (ADS)

Mongus, Domen; Žalik, Borut

2018-04-01

Land monitoring is performed increasingly using high and medium resolution optical satellites, such as the Sentinel-2. However, optical data is inevitably subjected to the variable operational conditions under which it was acquired. Overlapping of features caused by shadows, soft transitions between shadowed and non-shadowed regions, and temporal variability of the observed land-cover types require radiometric corrections. This study examines a new approach to enhancing the accuracy of land cover identification that resolves this problem. The proposed method constructs an ensemble-type classification model with weak classifiers tuned to the particular operational conditions under which the data was acquired. Iterative segmentation over the learning set is applied for this purpose, where feature space is partitioned according to the likelihood of misclassifications introduced by the classification model. As these are a consequence of overlapping features, such partitioning avoids the need for radiometric corrections of the data, and divides land cover types implicitly into subclasses. As a result, improved performance of all tested classification approaches were measured during the validation that was conducted on Sentinel-2 data. The highest accuracies in terms of F1-scores were achieved using the Naive Bayes Classifier as the weak classifier, while supplementing original spectral signatures with normalised difference vegetation index and texture analysis features, namely, average intensity, contrast, homogeneity, and dissimilarity. In total, an F1-score of nearly 95% was achieved in this way, with F1-scores of each particular land cover type reaching above 90%.

Droplet digital PCR technology promises new applications and research areas.

PubMed

Manoj, P

2016-01-01

Digital Polymerase Chain Reaction (dPCR) is used to quantify nucleic acids and its applications are in the detection and precise quantification of low-level pathogens, rare genetic sequences, quantification of copy number variants, rare mutations and in relative gene expressions. Here the PCR is performed in large number of reaction chambers or partitions and the reaction is carried out in each partition individually. This separation allows a more reliable collection and sensitive measurement of nucleic acid. Results are calculated by counting amplified target sequence (positive droplets) and the number of partitions in which there is no amplification (negative droplets). The mean number of target sequences was calculated by Poisson Algorithm. Poisson correction compensates the presence of more than one copy of target gene in any droplets. The method provides information with accuracy and precision which is highly reproducible and less susceptible to inhibitors than qPCR. It has been demonstrated in studying variations in gene sequences, such as copy number variants and point mutations, distinguishing differences between expression of nearly identical alleles, assessment of clinically relevant genetic variations and it is routinely used for clonal amplification of samples for NGS methods. dPCR enables more reliable predictors of tumor status and patient prognosis by absolute quantitation using reference normalizations. Rare mitochondrial DNA deletions associated with a range of diseases and disorders as well as aging can be accurately detected with droplet digital PCR.

Recognition of building group patterns in topographic maps based on graph partitioning and random forest

NASA Astrophysics Data System (ADS)

He, Xianjin; Zhang, Xinchang; Xin, Qinchuan

2018-02-01

Recognition of building group patterns (i.e., the arrangement and form exhibited by a collection of buildings at a given mapping scale) is important to the understanding and modeling of geographic space and is hence essential to a wide range of downstream applications such as map generalization. Most of the existing methods develop rigid rules based on the topographic relationships between building pairs to identify building group patterns and thus their applications are often limited. This study proposes a method to identify a variety of building group patterns that allow for map generalization. The method first identifies building group patterns from potential building clusters based on a machine-learning algorithm and further partitions the building clusters with no recognized patterns based on the graph partitioning method. The proposed method is applied to the datasets of three cities that are representative of the complex urban environment in Southern China. Assessment of the results based on the reference data suggests that the proposed method is able to recognize both regular (e.g., the collinear, curvilinear, and rectangular patterns) and irregular (e.g., the L-shaped, H-shaped, and high-density patterns) building group patterns well, given that the correctness values are consistently nearly 90% and the completeness values are all above 91% for three study areas. The proposed method shows promises in automated recognition of building group patterns that allows for map generalization.

Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach.

PubMed

Oña, Ofelia B; De Clercq, Olivier; Alcoba, Diego R; Torre, Alicia; Lain, Luis; Van Neck, Dimitri; Bultinck, Patrick

2016-09-19

The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule. Recently, Fukui functions and matrices for both atoms and bonds separately were introduced for semiempirical and ab initio levels of theory using Hückel and Mulliken atoms-in-molecule models. In this work, a double partitioning method of the Fukui matrix is proposed within the Hirshfeld-I atoms-in-molecule framework. Diagonalizing the resulting atomic and bond matrices gives eigenvalues and eigenvectors (Fukui orbitals) describing the reactivity of atoms and bonds. The Fukui function is the diagonal element of the Fukui matrix and may be resolved in atom and bond contributions. The extra information contained in the atom and bond resolution of the Fukui matrices and functions is highlighted. The effect of the choice of weight function arising from the Hirshfeld-I approach to obtain atom- and bond-condensed Fukui functions is studied. A comparison of the results with those generated by using the Mulliken atoms-in-molecule approach shows low correlation between the two partitioning schemes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Who Let the CAT Out of the Bag? Accurately Dealing with Substitutional Heterogeneity in Phylogenomic Analyses.

PubMed

Whelan, Nathan V; Halanych, Kenneth M

2017-03-01

As phylogenetic datasets have increased in size, site-heterogeneous substitution models such as CAT-F81 and CAT-GTR have been advocated in favor of other models because they purportedly suppress long-branch attraction (LBA). These models are two of the most commonly used models in phylogenomics, and they have been applied to a variety of taxa, ranging from Drosophila to land plants. However, many arguments in favor of CAT models have been based on tenuous assumptions about the true phylogeny, rather than rigorous testing with known trees via simulation. Moreover, CAT models have not been compared to other approaches for handling substitutional heterogeneity such as data partitioning with site-homogeneous substitution models. We simulated amino acid sequence datasets with substitutional heterogeneity on a variety of tree shapes including those susceptible to LBA. Data were analyzed with both CAT models and partitioning to explore model performance; in total over 670,000 CPU hours were used, of which over 97% was spent running analyses with CAT models. In many cases, all models recovered branching patterns that were identical to the known tree. However, CAT-F81 consistently performed worse than other models in inferring the correct branching patterns, and both CAT models often overestimated substitutional heterogeneity. Additionally, reanalysis of two empirical metazoan datasets supports the notion that CAT-F81 tends to recover less accurate trees than data partitioning and CAT-GTR. Given these results, we conclude that partitioning and CAT-GTR perform similarly in recovering accurate branching patterns. However, computation time can be orders of magnitude less for data partitioning, with commonly used implementations of CAT-GTR often failing to reach completion in a reasonable time frame (i.e., for Bayesian analyses to converge). Practices such as removing constant sites and parsimony uninformative characters, or using CAT-F81 when CAT-GTR is deemed too computationally expensive, cannot be logically justified. Given clear problems with CAT-F81, phylogenies previously inferred with this model should be reassessed. [Data partitioning; phylogenomics, simulation, site-heterogeneity, substitution models.]. © 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.

Experimental investigation of the partitioning of phosphorus between metal and silicate phases - Implications for the earth, moon and eucrite parent body

NASA Technical Reports Server (NTRS)

Newsom, H. E.; Drake, M. J.

1983-01-01

An experimental study is reported of the partitioning of Phosphorus between solid metal and basaltic silicate liquid as a function of temperature and oxygen fugacity and of the implications for the earth, moon and eucrite parent body (EPB). The relationship established between the partition coefficient and the fugacity is given at 1190 C by log D(P) = -1.12 log fO2 - 15.95 and by log D(P) = -1.53 log fO2 17.73 at 1300 C. The partition coefficient D(P) was determined, and it is found to be consistent with a valence state of 5 for P in the molten silicate. Using the determined coefficient the low P/La ratios of the earth, moon, and eucrites relative to C1 chondrites can be explained. The lowering of the P/La ratio in the eucrites relative to Cl chondrite by a factor of 40 can be explained by partitioning P into 20-25 wt% sulfur-bearing metallic liquid corresponding to 5-25% of the total metal plus silicate system. The low P/La and W/La ratios in the moon may be explained by the partitioning of P and W into metal during formation of a small core by separation of liquid metal from silicate at low degrees of partial melting of the silicates. These observations are consistent with independent formation of the moon and the earth.

Matrix models and stochastic growth in Donaldson-Thomas theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szabo, Richard J.; Tierz, Miguel; Departamento de Analisis Matematico, Facultad de Ciencias Matematicas, Universidad Complutense de Madrid, Plaza de Ciencias 3, 28040 Madrid

We show that the partition functions which enumerate Donaldson-Thomas invariants of local toric Calabi-Yau threefolds without compact divisors can be expressed in terms of specializations of the Schur measure. We also discuss the relevance of the Hall-Littlewood and Jack measures in the context of BPS state counting and study the partition functions at arbitrary points of the Kaehler moduli space. This rewriting in terms of symmetric functions leads to a unitary one-matrix model representation for Donaldson-Thomas theory. We describe explicitly how this result is related to the unitary matrix model description of Chern-Simons gauge theory. This representation is used tomore » show that the generating functions for Donaldson-Thomas invariants are related to tau-functions of the integrable Toda and Toeplitz lattice hierarchies. The matrix model also leads to an interpretation of Donaldson-Thomas theory in terms of non-intersecting paths in the lock-step model of vicious walkers. We further show that these generating functions can be interpreted as normalization constants of a corner growth/last-passage stochastic model.« less

On the subsystem formulation of linear-response time-dependent DFT.

PubMed

Pavanello, Michele

2013-05-28

A new and thorough derivation of linear-response subsystem time-dependent density functional theory (TD-DFT) is presented and analyzed in detail. Two equivalent derivations are presented and naturally yield self-consistent subsystem TD-DFT equations. One reduces to the subsystem TD-DFT formalism of Neugebauer [J. Chem. Phys. 126, 134116 (2007)]. The other yields Dyson type equations involving three types of subsystem response functions: coupled, uncoupled, and Kohn-Sham. The Dyson type equations for subsystem TD-DFT are derived here for the first time. The response function formalism reveals previously hidden qualities and complications of subsystem TD-DFT compared with the regular TD-DFT of the supersystem. For example, analysis of the pole structure of the subsystem response functions shows that each function contains information about the electronic spectrum of the entire supersystem. In addition, comparison of the subsystem and supersystem response functions shows that, while the correlated response is subsystem additive, the Kohn-Sham response is not. Comparison with the non-subjective partition DFT theory shows that this non-additivity is largely an artifact introduced by the subjective nature of the density partitioning in subsystem DFT.

Regression modeling of gas-particle partitioning of atmospheric oxidized mercury from temperature data

NASA Astrophysics Data System (ADS)

Cheng, Irene; Zhang, Leiming; Blanchard, Pierrette

2014-10-01

Models describing the partitioning of atmospheric oxidized mercury (Hg(II)) between the gas and fine particulate phases were developed as a function of temperature. The models were derived from regression analysis of the gas-particle partitioning parameters, defined by a partition coefficient (Kp) and Hg(II) fraction in fine particles (fPBM) and temperature data from 10 North American sites. The generalized model, log(1/Kp) = 12.69-3485.30(1/T) (R2 = 0.55; root-mean-square error (RMSE) of 1.06 m3/µg for Kp), predicted the observed average Kp at 7 of the 10 sites. Discrepancies between the predicted and observed average Kp were found at the sites impacted by large Hg sources because the model had not accounted for the different mercury speciation profile and aerosol compositions of different sources. Site-specific equations were also generated from average Kp and fPBM corresponding to temperature interval data. The site-specific models were more accurate than the generalized Kp model at predicting the observations at 9 of the 10 sites as indicated by RMSE of 0.22-0.5 m3/µg for Kp and 0.03-0.08 for fPBM. Both models reproduced the observed monthly average values, except for a peak in Hg(II) partitioning observed during summer at two locations. Weak correlations between the site-specific model Kp or fPBM and observations suggest the role of aerosol composition, aerosol water content, and relative humidity factors on Hg(II) partitioning. The use of local temperature data to parameterize Hg(II) partitioning in the proposed models potentially improves the estimation of mercury cycling in chemical transport models and elsewhere.

Hot isostatic pressing (HIP) of powder mixtures and composites: Packing, densification, and microstructural effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, E.K.H.; Funkenbusch, P.D.

1993-06-01

Hot isostatic pressing (HIP) of powder mixtures (containing differently sized components) and of composite powders is analyzed. Recent progress, including development of a simple scheme for estimating radial distribution functions, has made modeling of these systems practical. Experimentally, powders containing bimodal or continuous size distributions are observed to hot isostatically press to a higher density tinder identical processing conditions and to show large differences in the densification rate as a function of density when compared with the monosize powders usually assumed for modeling purposes. Modeling correctly predicts these trends and suggests that they can be partially, but not entirely, attributedmore » to initial packing density differences. Modeling also predicts increased deformation in the smaller particles within a mixture. This effect has also been observed experimentally and is associated with microstructural changes, such as preferential recrystallization of small particles. Finally, consolidation of a composite mixture containing hard, but deformable, inclusions has been modeled for comparison with existing experimental data. Modeling results match both the densification and microstructural observations reported experimentally. Densification is retarded due to contacts between the reinforcing particles which support a significant portion of the applied pressure. In addition, partitioning of deformation between soft matrix and hard inclusion powders results in increased deformation of the softer material.« less

Characterizing Heterogeneity within Head and Neck Lesions Using Cluster Analysis of Multi-Parametric MRI Data.

PubMed

Borri, Marco; Schmidt, Maria A; Powell, Ceri; Koh, Dow-Mu; Riddell, Angela M; Partridge, Mike; Bhide, Shreerang A; Nutting, Christopher M; Harrington, Kevin J; Newbold, Katie L; Leach, Martin O

2015-01-01

To describe a methodology, based on cluster analysis, to partition multi-parametric functional imaging data into groups (or clusters) of similar functional characteristics, with the aim of characterizing functional heterogeneity within head and neck tumour volumes. To evaluate the performance of the proposed approach on a set of longitudinal MRI data, analysing the evolution of the obtained sub-sets with treatment. The cluster analysis workflow was applied to a combination of dynamic contrast-enhanced and diffusion-weighted imaging MRI data from a cohort of squamous cell carcinoma of the head and neck patients. Cumulative distributions of voxels, containing pre and post-treatment data and including both primary tumours and lymph nodes, were partitioned into k clusters (k = 2, 3 or 4). Principal component analysis and cluster validation were employed to investigate data composition and to independently determine the optimal number of clusters. The evolution of the resulting sub-regions with induction chemotherapy treatment was assessed relative to the number of clusters. The clustering algorithm was able to separate clusters which significantly reduced in voxel number following induction chemotherapy from clusters with a non-significant reduction. Partitioning with the optimal number of clusters (k = 4), determined with cluster validation, produced the best separation between reducing and non-reducing clusters. The proposed methodology was able to identify tumour sub-regions with distinct functional properties, independently separating clusters which were affected differently by treatment. This work demonstrates that unsupervised cluster analysis, with no prior knowledge of the data, can be employed to provide a multi-parametric characterization of functional heterogeneity within tumour volumes.

New PARSEC data base of α-enhanced stellar evolutionary tracks and isochrones - I. Calibration with 47 Tuc (NGC 104) and the improvement on RGB bump

NASA Astrophysics Data System (ADS)

Fu, Xiaoting; Bressan, Alessandro; Marigo, Paola; Girardi, Léo; Montalbán, Josefina; Chen, Yang; Nanni, Ambra

2018-05-01

Precise studies on the Galactic bulge, globular cluster, Galactic halo, and Galactic thick disc require stellar models with α enhancement and various values of helium content. These models are also important for extra-Galactic population synthesis studies. For this purpose, we complement the existing PARSEC models, which are based on the solar partition of heavy elements, with α-enhanced partitions. We collect detailed measurements on the metal mixture and helium abundance for the two populations of 47 Tuc (NGC 104) from the literature, and calculate stellar tracks and isochrones with these α-enhanced compositions. By fitting the precise colour-magnitude diagram with HST ACS/WFC data, from low main sequence till horizontal branch (HB), we calibrate some free parameters that are important for the evolution of low mass stars like the mixing at the bottom of the convective envelope. This new calibration significantly improves the prediction of the red giant branch bump (RGBB) brightness. Comparison with the observed RGB and HB luminosity functions also shows that the evolutionary lifetimes are correctly predicted. As a further result of this calibration process, we derive the age, distance modulus, reddening, and the RGB mass-loss for 47 Tuc. We apply the new calibration and α-enhanced mixtures of the two 47 Tuc populations ([α/Fe] ˜ 0.4 and 0.2) to other metallicities. The new models reproduce the RGB bump observations much better than previous models. This new PARSEC data base, with the newly updated α-enhanced stellar evolutionary tracks and isochrones, will also be a part of the new stellar products for Gaia.

A 2H nuclear magnetic resonance study of the state of water in neat silica and zwitterionic stationary phases and its influence on the chromatographic retention characteristics in hydrophilic interaction high-performance liquid chromatography.

PubMed

Wikberg, Erika; Sparrman, Tobias; Viklund, Camilla; Jonsson, Tobias; Irgum, Knut

2011-09-23

2H NMR has been used as a tool for probing the state of water in hydrophilic stationary phases for liquid chromatography at temperatures between -80 and +4 °C. The fraction of water that remained unfrozen in four different neat silicas with nominal pore sizes between 60 and 300 Å, and in silicas with polymeric sulfobetaine zwitterionic functionalities prepared in different ways, could be determined by measurements of the line widths and temperature-corrected integrals of the 2H signals. The phase transitions detected during thawing made it possible to estimate the amount of non-freezable water in each phase. A distinct difference was seen between the neat and modified silicas tested. For the neat silicas, the relationship between the freezing point depression and their pore size followed the expected Gibbs-Thomson relationship. The polymeric stationary phases were found to contain considerably higher amounts of non-freezable water compared to the neat silica, which is attributed to the structural effect that the sulfobetaine polymers have on the water layer close to the stationary phase surface. The sulfobetaine stationary phases were used alongside the 100 Å silica to separate a number of polar compounds in hydrophilic interaction (HILIC) mode, and the retention characteristics could be explained in terms of the surface water structure, as well as by the porous properties of the stationary phases. This provides solid evidence supporting a partitioning mechanism, or at least of the existence of an immobilized layer of water into which partitioning could be occurring. Copyright © 2011 Elsevier B.V. All rights reserved.

Solute partitioning under continuous cooling conditions as a cooling rate indicator. [in lunar rocks

NASA Technical Reports Server (NTRS)

Onorato, P. I. K.; Hopper, R. W.; Yinnon, H.; Uhlmann, D. R.; Taylor, L. A.; Garrison, J. R.; Hunter, R.

1981-01-01

A model of solute partitioning in a finite body under conditions of continuous cooling is developed for the determination of cooling rates from concentration profile data, and applied to the partitioning of zirconium between ilmenite and ulvospinel in the Apollo 15 Elbow Crater rocks. Partitioning in a layered composite solid is described numerically in terms of concentration profiles and diffusion coefficients which are functions of time and temperature, respectively; a program based on the model can be used to calculate concentration profiles for various assumed cooling rates given the diffusion coefficients in the two phases and the equilibrium partitioning ratio over a range of temperatures. In the case of the Elbow Rock gabbros, the cooling rates are calculated from measured concentration ratios 10 microns from the interphase boundaries under the assumptions of uniform and equilibrium initial conditions at various starting temperatures. It is shown that the specimens could not have had uniform concentrations profiles at the previously suggested initial temperature of 1350 K. It is concluded that even under conditions where the initial temperature, grain sizes and solute diffusion coefficients are not well characterized, the model can be used to estimate the cooling rate of a grain assemblage to within an order of magnitude.

Implementation of spectral clustering with partitioning around medoids (PAM) algorithm on microarray data of carcinoma

NASA Astrophysics Data System (ADS)

Cahyaningrum, Rosalia D.; Bustamam, Alhadi; Siswantining, Titin

2017-03-01

Technology of microarray became one of the imperative tools in life science to observe the gene expression levels, one of which is the expression of the genes of people with carcinoma. Carcinoma is a cancer that forms in the epithelial tissue. These data can be analyzed such as the identification expressions hereditary gene and also build classifications that can be used to improve diagnosis of carcinoma. Microarray data usually served in large dimension that most methods require large computing time to do the grouping. Therefore, this study uses spectral clustering method which allows to work with any object for reduces dimension. Spectral clustering method is a method based on spectral decomposition of the matrix which is represented in the form of a graph. After the data dimensions are reduced, then the data are partitioned. One of the famous partition method is Partitioning Around Medoids (PAM) which is minimize the objective function with exchanges all the non-medoid points into medoid point iteratively until converge. Objectivity of this research is to implement methods spectral clustering and partitioning algorithm PAM to obtain groups of 7457 genes with carcinoma based on the similarity value. The result in this study is two groups of genes with carcinoma.

A methodology for commonality analysis, with applications to selected space station systems

NASA Technical Reports Server (NTRS)

Thomas, Lawrence Dale

1989-01-01

The application of commonality in a system represents an attempt to reduce costs by reducing the number of unique components. A formal method for conducting commonality analysis has not been established. In this dissertation, commonality analysis is characterized as a partitioning problem. The cost impacts of commonality are quantified in an objective function, and the solution is that partition which minimizes this objective function. Clustering techniques are used to approximate a solution, and sufficient conditions are developed which can be used to verify the optimality of the solution. This method for commonality analysis is general in scope. It may be applied to the various types of commonality analysis required in the conceptual, preliminary, and detail design phases of the system development cycle.

Determinant representation of the domain-wall boundary condition partition function of a Richardson-Gaudin model containing one arbitrary spin

NASA Astrophysics Data System (ADS)

Faribault, Alexandre; Tschirhart, Hugo; Muller, Nicolas

2016-05-01

In this work we present a determinant expression for the domain-wall boundary condition partition function of rational (XXX) Richardson-Gaudin models which, in addition to N-1 spins \\frac{1}{2}, contains one arbitrarily large spin S. The proposed determinant representation is written in terms of a set of variables which, from previous work, are known to define eigenstates of the quantum integrable models belonging to this class as solutions to quadratic Bethe equations. Such a determinant can be useful numerically since systems of quadratic equations are much simpler to solve than the usual highly nonlinear Bethe equations. It can therefore offer significant gains in stability and computation speed.

Gromov-Witten invariants and localization

NASA Astrophysics Data System (ADS)

Morrison, David R.

2017-11-01

We give a pedagogical review of the computation of Gromov-Witten invariants via localization in 2D gauged linear sigma models. We explain the relationship between the two-sphere partition function of the theory and the Kähler potential on the conformal manifold. We show how the Kähler potential can be assembled from classical, perturbative, and non-perturbative contributions, and explain how the non-perturbative contributions are related to the Gromov-Witten invariants of the corresponding Calabi-Yau manifold. We then explain how localization enables efficient calculation of the two-sphere partition function and, ultimately, the Gromov-Witten invariants themselves. This is a contribution to the review issue ‘Localization techniques in quantum field theories’ (ed V Pestun and M Zabzine) which contains 17 chapters, available at [1].

ABJM Wilson loops in arbitrary representations

NASA Astrophysics Data System (ADS)

Hatsuda, Yasuyuki; Honda, Masazumi; Moriyama, Sanefumi; Okuyama, Kazumi

2013-10-01

We study vacuum expectation values (VEVs) of circular half BPS Wilson loops in arbitrary representations in ABJM theory. We find that those in hook representations are reduced to elementary integrations thanks to the Fermi gas formalism, which are accessible from the numerical studies similar to the partition function in the previous studies. For non-hook representations, we show that the VEVs in the grand canonical formalism can be exactly expressed as determinants of those in the hook representations. Using these facts, we can study the instanton effects of the VEVs in various representations. Our results are consistent with the worldsheet instanton effects studied from the topological string and a prescription to include the membrane instanton effects by shifting the chemical potential, which has been successful for the partition function.

Deconfinement and the Hagedorn transition in string theory.

PubMed

Chaudhuri, S

2001-03-05

We introduce a new definition of the thermal partition function in string theory. With this new definition, the thermal partition functions of all of the string theories obey thermal duality relations with self-dual Hagedorn temperature beta(2)(H) = 4pi(2)alpha('). A beta-->beta(2)(H)/beta transformation maps the type I theory into a new string theory (type I) with thermal D p-branes, spatial hypersurfaces supporting a p-dimensional finite temperature non-Abelian Higgs-gauge theory for p< or =9. We demonstrate a continuous phase transition in the behavior of the static heavy quark-antiquark potential for small separations r(2)(*)

Five-dimensional fermionic Chern-Simons theory

NASA Astrophysics Data System (ADS)

Bak, Dongsu; Gustavsson, Andreas

2018-02-01

We study 5d fermionic CS theory with a fermionic 2-form gauge potential. This theory can be obtained from 5d maximally supersymmetric YM theory by performing the maximal topological twist. We put the theory on a five-manifold and compute the partition function. We find that it is a topological quantity, which involves the Ray-Singer torsion of the five-manifold. For abelian gauge group we consider the uplift to the 6d theory and find a mismatch between the 5d partition function and the 6d index, due to the nontrivial dimensional reduction of a selfdual two-form gauge field on a circle. We also discuss an application of the 5d theory to generalized knots made of 2d sheets embedded in 5d.

Comparison of Modeling Approaches for Carbon Partitioning: Impact on Estimates of Global Net Primary Production and Equilibrium Biomass of Woody Vegetation from MODIS GPP

NASA Astrophysics Data System (ADS)

Ise, T.; Litton, C. M.; Giardina, C. P.; Ito, A.

2009-12-01

Plant partitioning of carbon (C) to above- vs. belowground, to growth vs. respiration, and to short vs. long lived tissues exerts a large influence on ecosystem structure and function with implications for the global C budget. Importantly, outcomes of process-based terrestrial vegetation models are likely to vary substantially with different C partitioning algorithms. However, controls on C partitioning patterns remain poorly quantified, and studies have yielded variable, and at times contradictory, results. A recent meta-analysis of forest studies suggests that the ratio of net primary production (NPP) and gross primary production (GPP) is fairly conservative across large scales. To illustrate the effect of this unique meta-analysis-based partitioning scheme (MPS), we compared an application of MPS to a terrestrial satellite-based (MODIS) GPP to estimate NPP vs. two global process-based vegetation models (Biome-BGC and VISIT) to examine the influence of C partitioning on C budgets of woody plants. Due to the temperature dependence of maintenance respiration, NPP/GPP predicted by the process-based models increased with latitude while the ratio remained constant with MPS. Overall, global NPP estimated with MPS was 17 and 27% lower than the process-based models for temperate and boreal biomes, respectively, with smaller differences in the tropics. Global equilibrium biomass of woody plants was then calculated from the NPP estimates and tissue turnover rates from VISIT. Since turnover rates differed greatly across tissue types (i.e., metabolically active vs. structural), global equilibrium biomass estimates were sensitive to the partitioning scheme employed. The MPS estimate of global woody biomass was 7-21% lower than that of the process-based models. In summary, we found that model output for NPP and equilibrium biomass was quite sensitive to the choice of C partitioning schemes. Carbon use efficiency (CUE; NPP/GPP) by forest biome and the globe. Values are means for 2001-2006.

A novel method for calculating relative free energy of similar molecules in two environments

NASA Astrophysics Data System (ADS)

Farhi, Asaf; Singh, Bipin

2017-03-01

Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy, simple implementation, robustness and efficiency, which prevent the calculations from being automated and limit their use. Here we present an exact and complete decoupling analysis in which the partition functions of the compared systems decompose into the partition functions of the common and different subsystems. This decoupling analysis is applicable to submolecules with coupled degrees of freedom such as the methyl group and to any potential function (including the typical dihedral potentials), enabling to remove less terms in the transformation which results in a more efficient calculation. Then we show mathematically, in the context of partition function decoupling, that the two compared systems can be simulated separately, eliminating the need to design a composite system. We demonstrate the decoupling analysis and the separate transformations in a relative free energy calculation using MD simulations for a general force field and compare to another calculation and to experimental results. We present a unified soft-core technique that ensures the monotonicity of the numerically integrated function (analytical proof) which is important for the selection of intermediates. We show mathematically that in this soft-core technique the numerically integrated function can be non-steep only when we transform the systems separately, which can simplify the numerical integration. Finally, we show that when the systems have rugged energy landscape they can be equilibrated without introducing another sampling dimension which can also enable to use the simulation results for other free energy calculations.

Biogeography of time partitioning in mammals.

PubMed

Bennie, Jonathan J; Duffy, James P; Inger, Richard; Gaston, Kevin J

2014-09-23

Many animals regulate their activity over a 24-h sleep-wake cycle, concentrating their peak periods of activity to coincide with the hours of daylight, darkness, or twilight, or using different periods of light and darkness in more complex ways. These behavioral differences, which are in themselves functional traits, are associated with suites of physiological and morphological adaptations with implications for the ecological roles of species. The biogeography of diel time partitioning is, however, poorly understood. Here, we document basic biogeographic patterns of time partitioning by mammals and ecologically relevant large-scale patterns of natural variation in "illuminated activity time" constrained by temperature, and we determine how well the first of these are predicted by the second. Although the majority of mammals are nocturnal, the distributions of diurnal and crepuscular species richness are strongly associated with the availability of biologically useful daylight and twilight, respectively. Cathemerality is associated with relatively long hours of daylight and twilight in the northern Holarctic region, whereas the proportion of nocturnal species is highest in arid regions and lowest at extreme high altitudes. Although thermal constraints on activity have been identified as key to the distributions of organisms, constraints due to functional adaptation to the light environment are less well studied. Global patterns in diversity are constrained by the availability of the temporal niche; disruption of these constraints by the spread of artificial lighting and anthropogenic climate change, and the potential effects on time partitioning, are likely to be critical influences on species' future distributions.

Model‐based analysis of the influence of catchment properties on hydrologic partitioning across five mountain headwater subcatchments

PubMed Central

Wagener, Thorsten; McGlynn, Brian

2015-01-01

Abstract Ungauged headwater basins are an abundant part of the river network, but dominant influences on headwater hydrologic response remain difficult to predict. To address this gap, we investigated the ability of a physically based watershed model (the Distributed Hydrology‐Soil‐Vegetation Model) to represent controls on metrics of hydrologic partitioning across five adjacent headwater subcatchments. The five study subcatchments, located in Tenderfoot Creek Experimental Forest in central Montana, have similar climate but variable topography and vegetation distribution. This facilitated a comparative hydrology approach to interpret how parameters that influence partitioning, detected via global sensitivity analysis, differ across catchments. Model parameters were constrained a priori using existing regional information and expert knowledge. Influential parameters were compared to perceptions of catchment functioning and its variability across subcatchments. Despite between‐catchment differences in topography and vegetation, hydrologic partitioning across all metrics and all subcatchments was sensitive to a similar subset of snow, vegetation, and soil parameters. Results also highlighted one subcatchment with low certainty in parameter sensitivity, indicating that the model poorly represented some complexities in this subcatchment likely because an important process is missing or poorly characterized in the mechanistic model. For use in other basins, this method can assess parameter sensitivities as a function of the specific ungauged system to which it is applied. Overall, this approach can be employed to identify dominant modeled controls on catchment response and their agreement with system understanding. PMID:27642197

Glucose Sensing with Surface-Enhanced Raman Spectroscopy

NASA Astrophysics Data System (ADS)

Yonzon, Chanda Ranjit; Lyandres, Olga; Shah, Nilam C.; Dieringer, Jon A.; Van Duyne, Richard P.

Since the discovery of SERS nearly thirty years ago, it has progressed from model-system studies of pyridine to state-of-the-art surface-science studies coupled with real-world applications. We have demonstrated a SERS-based glucose sensor as an example of the latter. A SERS-active surface functionalized with a mixed SAM was shown to partition and departition glucose efficiently. The two components of the SAM, DT and MH, provide the appropriate balance of hydrophobic and hydrophilic groups. The DT/MH-functionalized SERS surface partitioned and departitioned glucose in less than 1 min, which indicates that the sensor can be used in real-time, continuous sensing. Furthermore, quantitative glucose measurements, in the physiological concentration range, in a mixture of interfering analytes and in bovine plasma were also demonstrated. Finally, the DT/MH-functionalized SERS surface showed temporal stability for at least 10 days in bovine plasma, making it a potential candidate for implantable sensing.

Joint multifractal analysis based on the partition function approach: analytical analysis, numerical simulation and empirical application

NASA Astrophysics Data System (ADS)

Xie, Wen-Jie; Jiang, Zhi-Qiang; Gu, Gao-Feng; Xiong, Xiong; Zhou, Wei-Xing

2015-10-01

Many complex systems generate multifractal time series which are long-range cross-correlated. Numerous methods have been proposed to characterize the multifractal nature of these long-range cross correlations. However, several important issues about these methods are not well understood and most methods consider only one moment order. We study the joint multifractal analysis based on partition function with two moment orders, which was initially invented to investigate fluid fields, and derive analytically several important properties. We apply the method numerically to binomial measures with multifractal cross correlations and bivariate fractional Brownian motions without multifractal cross correlations. For binomial multifractal measures, the explicit expressions of mass function, singularity strength and multifractal spectrum of the cross correlations are derived, which agree excellently with the numerical results. We also apply the method to stock market indexes and unveil intriguing multifractality in the cross correlations of index volatilities.

Chamber identity programs drive early functional partitioning of the heart.

PubMed

Mosimann, Christian; Panáková, Daniela; Werdich, Andreas A; Musso, Gabriel; Burger, Alexa; Lawson, Katy L; Carr, Logan A; Nevis, Kathleen R; Sabeh, M Khaled; Zhou, Yi; Davidson, Alan J; DiBiase, Anthony; Burns, Caroline E; Burns, C Geoffrey; MacRae, Calum A; Zon, Leonard I

2015-08-26

The vertebrate heart muscle (myocardium) develops from the first heart field (FHF) and expands by adding second heart field (SHF) cells. While both lineages exist already in teleosts, the primordial contributions of FHF and SHF to heart structure and function remain incompletely understood. Here we delineate the functional contribution of the FHF and SHF to the zebrafish heart using the cis-regulatory elements of the draculin (drl) gene. The drl reporters initially delineate the lateral plate mesoderm, including heart progenitors. Subsequent myocardial drl reporter expression restricts to FHF descendants. We harnessed this unique feature to uncover that loss of tbx5a and pitx2 affect relative FHF versus SHF contributions to the heart. High-resolution physiology reveals distinctive electrical properties of each heart field territory that define a functional boundary within the single zebrafish ventricle. Our data establish that the transcriptional program driving cardiac septation regulates physiologic ventricle partitioning, which successively provides mechanical advantages of sequential contraction.

A new methodology involving stable isotope tracer to compare short- and long- term selenium mobility in soils

NASA Astrophysics Data System (ADS)

Tolu, Julie; Thiry, Yves; Potin-gautier, Martine; Le hécho, Isabelle; Bueno, Maïté

2013-04-01

Selenium is an element of environmental concern given its dual beneficial and toxic character to animal and human health. Its radioactive isotope 79Se, a fission product of 235U, is considered critical in safety assessment of nuclear waste repositories in case of leakage and hypothetical soil contamination. Therefore, Se species transformations and interactions with soil components have to be clearly understood to predict its dispersion in the biosphere (e.g., accumulation in soils, migration to waters, transfer to living organisms). While natural Se interactions with soils run over centuries to millennia time scales, transformations and partitioning are generally studied with short-term experiments (often inferior to 1 month) after Se addition. The influence of slower, long-term processes involved in Se speciation and mobility in soils is thus not properly accounted for. We tested if using ambient Se would be relevant for long-term risk assessment while added Se would be more representative of short-term contamination impact. For that purpose, we developed a new methodology to trace the differential reactivity of ambient and spiked Se at trace level (µg kg-1) in soils. It combined the use of a stable isotopically enriched tracer with our previous published analytical method based on specific extractions and HPLC-ICP-MS to determine trace Se species partition in different soil phases. Given that soil extracts contains very high concentrations of various elements interfering Se (e.g., Fe, Cl, Br), the ICP-MS parameters and mathematical corrections were optimized to cope with such interferences. Following optimization, three correct and accurate (<2%) isotope ratios were obtained with 77Se, 78Se, 80Se and 82Se. The optimized method was then applied to an arable and a forest soil submitted to an aging process (drying/wetting cycles) during three months, to which 77Se(IV) was previously added. The results showed that ambient Se was at steady state in terms of water leachability, partition between soil solid phases (exchangeable Se and Se associated to organic matter) and speciation. At the opposite, the retention strength, solid phase partition and speciation of 77Se(IV) were modified during the experiment time-course and presented different kinetics. 77Se(IV) behavior tended to be similar to the one of ambient Se but still remained less strongly retained and chemically transformed at three months. We concluded that kinetically limited processes are involved in Se retention and transformation in soils and that commonly used short-term experiments (<1 month) do not consider them properly. Otherwise, it seems more judicious to study ambient Se to infer the processes and parameters used in long-term risk assessment modeling. Since three correct and accurate Se isotope ratios were obtained, this new methodology can be further used to simultaneous monitor the reactivity of three different Se forms (e.g., added Se(IV), Se(VI) or Se(0), ambient Se), that will be useful for both soil Se contamination and supplementation contexts.

Episodic Memory Does Not Add Up: Verbatim-Gist Superposition Predicts Violations of the Additive Law of Probability

PubMed Central

Brainerd, C. J.; Wang, Zheng; Reyna, Valerie. F.; Nakamura, K.

2015-01-01

Fuzzy-trace theory’s assumptions about memory representation are cognitive examples of the familiar superposition property of physical quantum systems. When those assumptions are implemented in a formal quantum model (QEMc), they predict that episodic memory will violate the additive law of probability: If memory is tested for a partition of an item’s possible episodic states, the individual probabilities of remembering the item as belonging to each state must sum to more than 1. We detected this phenomenon using two standard designs, item false memory and source false memory. The quantum implementation of fuzzy-trace theory also predicts that violations of the additive law will vary in strength as a function of reliance on gist memory. That prediction, too, was confirmed via a series of manipulations (e.g., semantic relatedness, testing delay) that are thought to increase gist reliance. Surprisingly, an analysis of the underlying structure of violations of the additive law revealed that as a general rule, increases in remembering correct episodic states do not produce commensurate reductions in remembering incorrect states. PMID:26236091

Classification of bacteria by simultaneous methylation-solid phase microextraction and gas chromatography/mass spectrometry analysis of fatty acid methyl esters.

PubMed

Lu, Yao; Harrington, Peter B

2010-08-01

Direct methylation and solid-phase microextraction (SPME) were used as a sample preparation technique for classification of bacteria based on fatty acid methyl ester (FAME) profiles. Methanolic tetramethylammonium hydroxide was applied as a dual-function reagent to saponify and derivatize whole-cell bacterial fatty acids into FAMEs in one step, and SPME was used to extract the bacterial FAMEs from the headspace. Compared with traditional alkaline saponification and sample preparation using liquid-liquid extraction, the method presented in this work avoids using comparatively large amounts of inorganic and organic solvents and greatly decreases the sample preparation time as well. Characteristic gas chromatography/mass spectrometry (GC/MS) of FAME profiles was achieved for six bacterial species. The difference between Gram-positive and Gram-negative bacteria was clearly visualized with the application of principal component analysis of the GC/MS data of bacterial FAMEs. A cross-validation study using ten bootstrap Latin partitions and the fuzzy rule building expert system demonstrated 87 +/- 3% correct classification efficiency.

Estimating Between-Person and Within-Person Subscore Reliability with Profile Analysis.

PubMed

Bulut, Okan; Davison, Mark L; Rodriguez, Michael C

2017-01-01

Subscores are of increasing interest in educational and psychological testing due to their diagnostic function for evaluating examinees' strengths and weaknesses within particular domains of knowledge. Previous studies about the utility of subscores have mostly focused on the overall reliability of individual subscores and ignored the fact that subscores should be distinct and have added value over the total score. This study introduces a profile reliability approach that partitions the overall subscore reliability into within-person and between-person subscore reliability. The estimation of between-person reliability and within-person reliability coefficients is demonstrated using subscores from number-correct scoring, unidimensional and multidimensional item response theory scoring, and augmented scoring approaches via a simulation study and a real data study. The effects of various testing conditions, such as subtest length, correlations among subscores, and the number of subtests, are examined. Results indicate that there is a substantial trade-off between within-person and between-person reliability of subscores. Profile reliability coefficients can be useful in determining the extent to which subscores provide distinct and reliable information under various testing conditions.

Non-perturbative effects and wall-crossing from topological strings

NASA Astrophysics Data System (ADS)

Collinucci, Andrés; Soler, Pablo; Uranga, Angel M.

2009-11-01

We argue that the Gopakumar-Vafa interpretation of the topological string partition function can be used to compute and resum certain non-perturbative brane instanton effects of type II CY compactifications. In particular the topological string A-model encodes the non-perturbative corrections to the hypermultiplet moduli space metric from general D1/D(-1)-brane instantons in 4d Script N = 2 IIB models. We also discuss the reduction to 4d Script N = 1 by fluxes and/or orientifolds and/or D-branes, and the prospects to resum brane instanton contributions to non-perturbative superpotentials. We argue that the connection between non-perturbative effects and the topological string underlies the continuity of non-perturbative effects across lines of BPS stability. We also confirm this statement in mirror B-model matrix model examples, relating matrix model instantons to non-perturbative D-brane instantons. The computation of non-perturbative effects from the topological string requires a 3d circle compactification and T-duality, relating effects from particles and instantons, reminiscent of that involved in the physical derivation of the Kontsevich-Soibelmann wall-crossing formula.

Photosynthetic carbon metabolism in leaflets, stipules and tendrils of Pisum sativum L

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cote, R.; Grodzinski, B.

1990-05-01

Gas exchange and photosynthetic carbon metabolism have been investigated for each of the dominant parts of the pea leaf (P. sativum) in a normal and a semi-leafless phenotype (cv. Improved Laxton's Progress, and cv. Curly, respectively). On a fresh weight basis, net photosynthesis of leaflets and stipules have similar rates, while in tendrils the rte is 40% lower. However, on a surface area basis, tendrils are only 5-10% less efficient photosynthetically when the area is corrected by a factor {pi}/2. Transpiration rates are similar for leaflets and stipules, but double for tendrils even though stomatal frequency on tendrils is reducedmore » by 50%. Dark respiration is higher in tendrils than leaflets and stipules. Gas exchange is comparable in both cultivars. The early {sup 14}C-labelled products of stipules, leaflets and tendrils are similar in both phenotypes, however the tendrils clearly partition about 2-3 times more of the newly fixed {sup 14}CO{sub 2} into the amino acid fraction. These data will be discussed in relation to the anatomy and function of pea tendrils.« less

Experimental Constraints on the Partitioning Behavior of F, Cl, and OH Between Apatite and Basaltic Melt

NASA Technical Reports Server (NTRS)

McCubbin, Francis M.; Barnes, Jessica J.; Vander Kaaden, Kathleen E.; Boyce, Jeremy W.; Ustunisik, Gokce; Whitson, Eric S.

2017-01-01

The mineral apatite is present in a wide range of planetary materials. The presence of volatiles (F, Cl, and OH) within its crystal structure (X-site) have motivated numerous studies to investigate the partitioning behavior of F, Cl, and OH between apatite and silicate melt with the end goal of using apatite to constrain the volatile contents of planetary magmas and mantle sources. A number of recent experimental studies have investigated the apatite-melt partitioning behavior of F, Cl, and OH in magmatic systems. Apatite-melt partitioning of volatiles are best described as exchange equilibria similar to Fe-Mg partitioning between olivine and silicate melt. However, the partitioning behavior is likely to change as a function of temperature, pressure, oxygen fugacity, apatite composition, and melt composition. In the present study, we have conducted experiments to assess the partitioning behavior of F, Cl, and OH between apatite and silicate melt over a pressure range of 0-6 gigapascals, a temperature range of 950-1500 degrees Centigrade, and a wide range of apatite ternary compositions. All of the experiments were conducted between iron-wustite oxidation potentials IW minus 1 and IW plus 2 in a basaltic melt composition. The experimental run products were analyzed by a combination of electron probe microanalysis and secondary ion mass spectrometry (NanoSIMS). Temperature, apatite crystal chemistry, and pressure all play important roles in the partitioning behavior of F, Cl, and OH between apatite and silicate melt. In portions of apatite ternary space that undergo ideal mixing of F, Cl, and OH, exchange coefficients remain constant at constant temperature and pressure. However, exchange coefficients vary at constant temperature (T) and pressure (P) in portions of apatite compositional space where F, Cl, and OH do not mix ideally in apatite. The variation in exchange coefficients exhibited by apatite that does not undergo ideal mixing far exceeds the variations induced by changes in temperature (T) or pressure (P) . In regions where apatite undergoes ideal mixing of F, Cl, and OH, temperature has a stronger effect than pressure on the partitioning behavior, but both are important. Furthermore, fluorine becomes less compatible in apatite with increasing pressure and temperature. We are still in the process of analyzing our experimental run products, but we plan to quantify the effects of P and T on apatite-melt partitioning of F, Cl, and OH.

An evaluation of the deep reservoir conditions of the Bacon-Manito geothermal field, Philippines using well gas chemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

D'Amore, Franco; Maniquis-Buenviaje, Marinela; Solis, Ramonito P.

1993-01-28

Gas chemistry from 28 wells complement water chemistry and physical data in developing a reservoir model for the Bacon-Manito geothermal project (BMGP), Philippines. Reservoir temperature, T HSH, and steam fraction, y, are calculated or extrapolated from the grid defined by the Fischer-Tropsch (FT) and H 2-H 2S (HSH) gas equilibria reactions. A correction is made for H 2 that is lost due to preferential partitioning into the vapor phase and the reequilibration of H 2S after steam loss.

An introduction to best practices in free energy calculations.

PubMed

Shirts, Michael R; Mobley, David L

2013-01-01

Free energy calculations are extremely useful for investigating small-molecule biophysical properties such as protein-ligand binding affinities and partition coefficients. However, these calculations are also notoriously difficult to implement correctly. In this chapter, we review standard methods for computing free energy via simulation, discussing current best practices and examining potential pitfalls for computational researchers performing them for the first time. We include a variety of examples and tips for how to set up and conduct these calculations, including applications to relative binding affinities and small-molecule solvation free energies.

A similarity based agglomerative clustering algorithm in networks

NASA Astrophysics Data System (ADS)

Liu, Zhiyuan; Wang, Xiujuan; Ma, Yinghong

2018-04-01

The detection of clusters is benefit for understanding the organizations and functions of networks. Clusters, or communities, are usually groups of nodes densely interconnected but sparsely linked with any other clusters. To identify communities, an efficient and effective community agglomerative algorithm based on node similarity is proposed. The proposed method initially calculates similarities between each pair of nodes, and form pre-partitions according to the principle that each node is in the same community as its most similar neighbor. After that, check each partition whether it satisfies community criterion. For the pre-partitions who do not satisfy, incorporate them with others that having the biggest attraction until there are no changes. To measure the attraction ability of a partition, we propose an attraction index that based on the linked node's importance in networks. Therefore, our proposed method can better exploit the nodes' properties and network's structure. To test the performance of our algorithm, both synthetic and empirical networks ranging in different scales are tested. Simulation results show that the proposed algorithm can obtain superior clustering results compared with six other widely used community detection algorithms.

Finding and testing network communities by lumped Markov chains.

PubMed

Piccardi, Carlo

2011-01-01

Identifying communities (or clusters), namely groups of nodes with comparatively strong internal connectivity, is a fundamental task for deeply understanding the structure and function of a network. Yet, there is a lack of formal criteria for defining communities and for testing their significance. We propose a sharp definition that is based on a quality threshold. By means of a lumped Markov chain model of a random walker, a quality measure called "persistence probability" is associated to a cluster, which is then defined as an "α-community" if such a probability is not smaller than α. Consistently, a partition composed of α-communities is an "α-partition." These definitions turn out to be very effective for finding and testing communities. If a set of candidate partitions is available, setting the desired α-level allows one to immediately select the α-partition with the finest decomposition. Simultaneously, the persistence probabilities quantify the quality of each single community. Given its ability in individually assessing each single cluster, this approach can also disclose single well-defined communities even in networks that overall do not possess a definite clusterized structure.

Evaluation of Density Corrections to Methane Fluxes Measured by Open-Path Eddy Covariance over Contrasting Landscapes

NASA Astrophysics Data System (ADS)

Chamberlain, Samuel D.; Verfaillie, Joseph; Eichelmann, Elke; Hemes, Kyle S.; Baldocchi, Dennis D.

2017-11-01

Corrections accounting for air density fluctuations due to heat and water vapour fluxes must be applied to the measurement of eddy-covariance fluxes when using open-path sensors. Experimental tests and ecosystem observations have demonstrated the important role density corrections play in accurately quantifying carbon dioxide (CO2) fluxes, but less attention has been paid to evaluating these corrections for methane (CH4) fluxes. We measured CH4 fluxes with open-path sensors over a suite of sites with contrasting CH4 emissions and energy partitioning, including a pavement airfield, two negligible-flux ecosystems (drained alfalfa and pasture), and two high-flux ecosystems (flooded wetland and rice). We found that density corrections successfully re-zeroed fluxes in negligible-flux sites; however, slight overcorrection was observed above pavement. The primary impact of density corrections varied over negligible- and high-flux ecosystems. For negligible-flux sites, corrections led to greater than 100% adjustment in daily budgets, while these adjustments were only 3-10% in high-flux ecosystems. The primary impact to high-flux ecosystems was a change in flux diel patterns, which may affect the evaluation of relationships between biophysical drivers and fluxes if correction bias exists. Additionally, accounting for density effects to high-frequency CH4 fluctuations led to large differences in observed CH4 flux cospectra above negligible-flux sites, demonstrating that similar adjustments should be made before interpreting CH4 cospectra for comparable ecosystems. These results give us confidence in CH4 fluxes measured by open-path sensors, and demonstrate that density corrections play an important role in adjusting flux budgets and diel patterns across a range of ecosystems.

Measuring DAC metal-silicate partitioning experiments by electron microprobe: Thickness, fluorescence, and oxide spheres

NASA Astrophysics Data System (ADS)

Jennings, E. S.; Wade, J.; Laurenz, V.; Kearns, S.; Buse, B.; Rubie, D. C.

2017-12-01

The process by which the Earth's core segregated, and its resulting composition, can be inferred from the composition of the bulk silicate Earth if the partitioning of various elements into metal at relevant conditions is known. As such, partitioning experiments between liquid metal and liquid silicate over a wide range of pressures and temperatures are frequently performed to constrain the partitioning behaviour of many elements. The use of diamond anvil cell experiments to access more extreme conditions than those achievable by larger volume presses is becoming increasingly common. With a volume several orders of magnitude smaller than conventional samples, these experiments present unique analytical challenges. Typically, sample preparation is performed by FIB as a 2 mm thick slice, containing a small iron ball surrounded by a layer of silicate melt. This implies that analyses made by EPMA will be made near boundaries where fluoresced X-rays from the neighbouring phase may be significant. By measuring and simulating synthetic samples, we investigate thickness and fluorescence limitations. We find that for typical sample geometries, a thickness of 2 μm contains the entire analytical volume for standard 15kV analyses of metals. Fluoresced X-rays from light elements into the metal are below detection limits if there is no direct electron interaction with the silicate. Continuum fluorescence from higher atomic number elements from the metal into silicate poses significant difficulties [1]. This can cause metal-silicate partition coefficients of siderophile elements to be underestimated. Finally, we examine the origin and analytical consequences of oxide-rich exsolutions that are frequently found in the metal phase of such experiments. These are spherical with diameters of 100 nm and can be sparsely to densely packed. They appear to be carbon-rich and result in low analytical totals by violating the assumption of homogeneity in matrix corrections (e.g. φρz), which results in incorrect relative abundances. Using low kV analysis, we explore their origin i.e. whether they originate from quench exsolution or dynamic processes. Identifying their composition is key to understanding their origin and the interpretation of DAC experimental results.[1] Wade J & Wood B. J. (2012) PEPI 192-193, 54-58.

Global and Local Partitioning of the Charge Transferred in the Parr-Pearson Model.

PubMed

Orozco-Valencia, Angel Ulises; Gázquez, José L; Vela, Alberto

2017-05-25

Through a simple proposal, the charge transfer obtained from the cornerstone theory of Parr and Pearson is partitioned, for each reactant, in two channels: an electrophilic, through which the species accepts electrons, and the other, a nucleophilic, where the species donates electrons. It is shown that this global model allows us to determine unambiguously the charge-transfer mechanism prevailing in a given reaction. The partitioning is extended to include local effects through the Fukui functions of the reactants. This local model is applied to several emblematic reactions in organic and inorganic chemistry, and we show that besides improving the correlations obtained with the global model it provides valuable information concerning the atoms in the reactants playing the most important roles in the reaction and thus improving our understanding of the reaction under study.

Modeling Free Energies of Solvation in Olive Oil

PubMed Central

Chamberlin, Adam C.; Levitt, David G.; Cramer, Christopher J.; Truhlar, Donald G.

2009-01-01

Olive oil partition coefficients are useful for modeling the bioavailability of drug-like compounds. We have recently developed an accurate solvation model called SM8 for aqueous and organic solvents (Marenich, A. V.; Olson, R. M.; Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3, 2011) and a temperature-dependent solvation model called SM8T for aqueous solution (Chamberlin, A. C.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2008, 112, 3024). Here we describe an extension of SM8T to predict air–olive oil and water–olive oil partitioning for drug-like solutes as functions of temperature. We also describe the database of experimental partition coefficients used to parameterize the model; this database includes 371 entries for 304 compounds spanning the 291–310 K temperature range. PMID:19434923

Local-scale Partitioning of Functional and Phylogenetic Beta Diversity in a Tropical Tree Assemblage.

PubMed

Yang, Jie; Swenson, Nathan G; Zhang, Guocheng; Ci, Xiuqin; Cao, Min; Sha, Liqing; Li, Jie; Ferry Slik, J W; Lin, Luxiang

2015-08-03

The relative degree to which stochastic and deterministic processes underpin community assembly is a central problem in ecology. Quantifying local-scale phylogenetic and functional beta diversity may shed new light on this problem. We used species distribution, soil, trait and phylogenetic data to quantify whether environmental distance, geographic distance or their combination are the strongest predictors of phylogenetic and functional beta diversity on local scales in a 20-ha tropical seasonal rainforest dynamics plot in southwest China. The patterns of phylogenetic and functional beta diversity were generally consistent. The phylogenetic and functional dissimilarity between subplots (10 × 10 m, 20 × 20 m, 50 × 50 m and 100 × 100 m) was often higher than that expected by chance. The turnover of lineages and species function within habitats was generally slower than that across habitats. Partitioning the variation in phylogenetic and functional beta diversity showed that environmental distance was generally a better predictor of beta diversity than geographic distance thereby lending relatively more support for deterministic environmental filtering over stochastic processes. Overall, our results highlight that deterministic processes play a stronger role than stochastic processes in structuring community composition in this diverse assemblage of tropical trees.

Bypassing Evolutionary Roadblocks: Phenotypic Diversity in Isogenic Population Bridges Tradeoff in Evolution of a New Function

NASA Astrophysics Data System (ADS)

Petrie, K. L.; Meyer, J. R.

2017-07-01

A novel mechanism of innovation bridges fitness valleys by violating the one gene-one phenotype dogma. Protein products of a single gene partition into populations, some of which carry out a new function and some the old, avoiding tradeoffs.

Structural propensities and entropy effects in peptide helix-coil transitions

NASA Astrophysics Data System (ADS)

Chemmama, Ilan E.; Pelea, Adam Colt; Bhandari, Yuba R.; Chapagain, Prem P.; Gerstman, Bernard S.

2012-09-01

The helix-coil transition in peptides is a critical structural transition leading to functioning proteins. Peptide chains have a large number of possible configurations that must be accounted for in statistical mechanical investigations. Using hydrogen bond and local helix propensity interaction terms, we develop a method for obtaining and incorporating the degeneracy factor that allows the exact calculation of the partition function for a peptide as a function of chain length. The partition function is used in calculations for engineered peptide chains of various lengths that allow comparison with a variety of different types of experimentally measured quantities, such as fraction of helicity as a function of both temperature and chain length, heat capacity, and denaturation studies. When experimental sensitivity in helicity measurements is properly accounted for in the calculations, the calculated curves fit well with the experimental curves. We determine values of interaction energies for comparison with known biochemical interactions, as well as quantify the difference in the number of configurations available to an amino acid in a random coil configuration compared to a helical configuration.

Engineering intelligent tutoring systems

NASA Technical Reports Server (NTRS)

Warren, Kimberly C.; Goodman, Bradley A.

1993-01-01

We have defined an object-oriented software architecture for Intelligent Tutoring Systems (ITS's) to facilitate the rapid development, testing, and fielding of ITS's. This software architecture partitions the functionality of the ITS into a collection of software components with well-defined interfaces and execution concept. The architecture was designed to isolate advanced technology components, partition domain dependencies, take advantage of the increased availability of commercial software packages, and reduce the risks involved in acquiring ITS's. A key component of the architecture, the Executive, is a publish and subscribe message handling component that coordinates all communication between ITS components.

Common modular avionics - Partitioning and design philosophy

NASA Astrophysics Data System (ADS)

Scott, D. M.; Mulvaney, S. P.

The design objectives and definition criteria for common modular hardware that will perform digital processing functions in multiple avionic subsystems are examined. In particular, attention is given to weapon system-level objectives, such as increased supportability, reduced life cycle costs, and increased upgradability. These objectives dictate the following overall modular design goals: reduce test equipment requirements; have a large number of subsystem applications; design for architectural growth; and standardize for technology transparent implementations. Finally, specific partitioning criteria are derived on the basis of the weapon system-level objectives and overall design goals.

Computation offloading for real-time health-monitoring devices.

PubMed

Kalantarian, Haik; Sideris, Costas; Tuan Le; Hosseini, Anahita; Sarrafzadeh, Majid

2016-08-01

Among the major challenges in the development of real-time wearable health monitoring systems is to optimize battery life. One of the major techniques with which this objective can be achieved is computation offloading, in which portions of computation can be partitioned between the device and other resources such as a server or cloud. In this paper, we describe a novel dynamic computation offloading scheme for real-time wearable health monitoring devices that adjusts the partitioning of data between the wearable device and mobile application as a function of desired classification accuracy.

The spin-partitioned total position-spread tensor: An application to Heisenberg spin chains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fertitta, Edoardo; Paulus, Beate; El Khatib, Muammar

2015-12-28

The spin partition of the Total Position-Spread (TPS) tensor has been performed for one-dimensional Heisenberg chains with open boundary conditions. Both the cases of a ferromagnetic (high-spin) and an anti-ferromagnetic (low-spin) ground-state have been considered. In the case of a low-spin ground-state, the use of alternating magnetic couplings allowed to investigate the effect of spin-pairing. The behavior of the spin-partitioned TPS (SP-TPS) tensor as a function of the number of sites turned to be closely related to the presence of an energy gap between the ground-state and the first excited-state at the thermodynamic limit. Indeed, a gapped energy spectrum ismore » associated to a linear growth of the SP-TPS tensor with the number of sites. On the other hand, in gapless situations, the spread presents a faster-than-linear growth, resulting in the divergence of its per-site value. Finally, for the case of a high-spin wave function, an analytical expression of the dependence of the SP-TPS on the number of sites n and the total spin-projection S{sub z} has been derived.« less

Trophic groups and modules: two levels of group detection in food webs

PubMed Central

Gauzens, Benoit; Thébault, Elisa; Lacroix, Gérard; Legendre, Stéphane

2015-01-01

Within food webs, species can be partitioned into groups according to various criteria. Two notions have received particular attention: trophic groups (TGs), which have been used for decades in the ecological literature, and more recently, modules. The relationship between these two group concepts remains unknown in empirical food webs. While recent developments in network theory have led to efficient methods for detecting modules in food webs, the determination of TGs (groups of species that are functionally similar) is largely based on subjective expert knowledge. We develop a novel algorithm for TG detection. We apply this method to empirical food webs and show that aggregation into TGs allows for the simplification of food webs while preserving their information content. Furthermore, we reveal a two-level hierarchical structure where modules partition food webs into large bottom–top trophic pathways, whereas TGs further partition these pathways into groups of species with similar trophic connections. This provides new perspectives for the study of dynamical and functional consequences of food-web structure, bridging topological and dynamical analysis. TGs have a clear ecological meaning and are found to provide a trade-off between network complexity and information loss. PMID:25878127

Dynamic connectivity regression: Determining state-related changes in brain connectivity

PubMed Central

Cribben, Ivor; Haraldsdottir, Ragnheidur; Atlas, Lauren Y.; Wager, Tor D.; Lindquist, Martin A.

2014-01-01

Most statistical analyses of fMRI data assume that the nature, timing and duration of the psychological processes being studied are known. However, often it is hard to specify this information a priori. In this work we introduce a data-driven technique for partitioning the experimental time course into distinct temporal intervals with different multivariate functional connectivity patterns between a set of regions of interest (ROIs). The technique, called Dynamic Connectivity Regression (DCR), detects temporal change points in functional connectivity and estimates a graph, or set of relationships between ROIs, for data in the temporal partition that falls between pairs of change points. Hence, DCR allows for estimation of both the time of change in connectivity and the connectivity graph for each partition, without requiring prior knowledge of the nature of the experimental design. Permutation and bootstrapping methods are used to perform inference on the change points. The method is applied to various simulated data sets as well as to an fMRI data set from a study (N=26) of a state anxiety induction using a socially evaluative threat challenge. The results illustrate the method’s ability to observe how the networks between different brain regions changed with subjects’ emotional state. PMID:22484408

Implementation of MPEG-2 encoder to multiprocessor system using multiple MVPs (TMS320C80)

NASA Astrophysics Data System (ADS)

Kim, HyungSun; Boo, Kenny; Chung, SeokWoo; Choi, Geon Y.; Lee, YongJin; Jeon, JaeHo; Park, Hyun Wook

1997-05-01

This paper presents the efficient algorithm mapping for the real-time MPEG-2 encoding on the KAIST image computing system (KICS), which has a parallel architecture using five multimedia video processors (MVPs). The MVP is a general purpose digital signal processor (DSP) of Texas Instrument. It combines one floating-point processor and four fixed- point DSPs on a single chip. The KICS uses the MVP as a primary processing element (PE). Two PEs form a cluster, and there are two processing clusters in the KICS. Real-time MPEG-2 encoder is implemented through the spatial and the functional partitioning strategies. Encoding process of spatially partitioned half of the video input frame is assigned to ne processing cluster. Two PEs perform the functionally partitioned MPEG-2 encoding tasks in the pipelined operation mode. One PE of a cluster carries out the transform coding part and the other performs the predictive coding part of the MPEG-2 encoding algorithm. One MVP among five MVPs is used for system control and interface with host computer. This paper introduces an implementation of the MPEG-2 algorithm with a parallel processing architecture.

Adiabatic partition effect on natural convection heat transfer inside a square cavity: experimental and numerical studies

NASA Astrophysics Data System (ADS)

Mahmoudinezhad, S.; Rezania, A.; Yousefi, T.; Shadloo, M. S.; Rosendahl, L. A.

2018-02-01

A steady state and two-dimensional laminar free convection heat transfer in a partitioned cavity with horizontal adiabatic and isothermal side walls is investigated using both experimental and numerical approaches. The experiments and numerical simulations are carried out using a Mach-Zehnder interferometer and a finite volume code, respectively. A horizontal and adiabatic partition, with angle of θ is adjusted such that it separates the cavity into two identical parts. Effects of this angel as well as Rayleigh number on the heat transfer from the side-heated walls are investigated in this study. The results are performed for the various Rayleigh numbers over the cavity side length, and partition angles ranging from 1.5 × 105 to 4.5 × 105, and 0° to 90°, respectively. The experimental verification of natural convective flow physics has been done by using FLUENT software. For a given adiabatic partition angle, the results show that the average Nusselt number and consequently the heat transfer enhance as the Rayleigh number increases. However, for a given Rayleigh number the maximum and the minimum heat transfer occurs at θ = 45°and θ = 90°, respectively. Two responsible mechanisms for this behavior, namely blockage ratio and partition orientation, are identified. These effects are explained by numerical velocity vectors and experimental temperatures contours. Based on the experimental data, a new correlation that fairly represents the average Nusselt number of the heated walls as functions of Rayleigh number and the angel of θ for the aforementioned ranges of data is proposed.

Quantum speedup of Monte Carlo methods.

PubMed

Montanaro, Ashley

2015-09-08

Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently.

Disordered λ φ4+ρ φ6 Landau-Ginzburg model

NASA Astrophysics Data System (ADS)

Diaz, R. Acosta; Svaiter, N. F.; Krein, G.; Zarro, C. A. D.

2018-03-01

We discuss a disordered λ φ4+ρ φ6 Landau-Ginzburg model defined in a d -dimensional space. First we adopt the standard procedure of averaging the disorder-dependent free energy of the model. The dominant contribution to this quantity is represented by a series of the replica partition functions of the system. Next, using the replica-symmetry ansatz in the saddle-point equations, we prove that the average free energy represents a system with multiple ground states with different order parameters. For low temperatures we show the presence of metastable equilibrium states for some replica fields for a range of values of the physical parameters. Finally, going beyond the mean-field approximation, the one-loop renormalization of this model is performed, in the leading-order replica partition function.

Mordell integrals and Giveon-Kutasov duality

NASA Astrophysics Data System (ADS)

Giasemidis, Georgios; Tierz, Miguel

2016-01-01

We solve, for finite N, the matrix model of supersymmetric U( N) Chern-Simons theory coupled to N f massive hypermultiplets of R-charge 1/2 , together with a Fayet-Iliopoulos term. We compute the partition function by identifying it with a determinant of a Hankel matrix, whose entries are parametric derivatives (of order N f - 1) of Mordell integrals. We obtain finite Gauss sums expressions for the partition functions. We also apply these results to obtain an exhaustive test of Giveon-Kutasov (GK) duality in the N=3 setting, by systematic computation of the matrix models involved. The phase factor that arises in the duality is then obtained explicitly. We give an expression characterized by modular arithmetic (mod 4) behavior that holds for all tested values of the parameters (checked up to N f = 12 flavours).

Spheres, charges, instantons, and bootstrap: A five-dimensional odyssey

NASA Astrophysics Data System (ADS)

Chang, Chi-Ming; Fluder, Martin; Lin, Ying-Hsuan; Wang, Yifan

2018-03-01

We combine supersymmetric localization and the conformal bootstrap to study five-dimensional superconformal field theories. To begin, we classify the admissible counter-terms and derive a general relation between the five-sphere partition function and the conformal and flavor central charges. Along the way, we discover a new superconformal anomaly in five dimensions. We then propose a precise triple factorization formula for the five-sphere partition function, that incorporates instantons and is consistent with flavor symmetry enhancement. We numerically evaluate the central charges for the rank-one Seiberg and Morrison-Seiberg theories, and find strong evidence for their saturation of bootstrap bounds, thereby determining the spectra of long multiplets in these theories. Lastly, our results provide new evidence for the F-theorem and possibly a C-theorem in five-dimensional superconformal theories.

Quantum speedup of Monte Carlo methods

PubMed Central

Montanaro, Ashley

2015-01-01

Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently. PMID:26528079

JTRS/SCA and Custom/SDR Waveform Comparison

NASA Technical Reports Server (NTRS)

Oldham, Daniel R.; Scardelletti, Maximilian C.

2007-01-01

This paper compares two waveform implementations generating the same RF signal using the same SDR development system. Both waveforms implement a satellite modem using QPSK modulation at 1M BPS data rates with one half rate convolutional encoding. Both waveforms are partitioned the same across the general purpose processor (GPP) and the field programmable gate array (FPGA). Both waveforms implement the same equivalent set of radio functions on the GPP and FPGA. The GPP implements the majority of the radio functions and the FPGA implements the final digital RF modulator stage. One waveform is implemented directly on the SDR development system and the second waveform is implemented using the JTRS/SCA model. This paper contrasts the amount of resources to implement both waveforms and demonstrates the importance of waveform partitioning across the SDR development system.

Gauss-Manin Connection in Disguise: Calabi-Yau Threefolds

NASA Astrophysics Data System (ADS)

Alim, Murad; Movasati, Hossein; Scheidegger, Emanuel; Yau, Shing-Tung

2016-06-01

We describe a Lie Algebra on the moduli space of non-rigid compact Calabi-Yau threefolds enhanced with differential forms and its relation to the Bershadsky-Cecotti-Ooguri-Vafa holomorphic anomaly equation. In particular, we describe algebraic topological string partition functions {{F}g^alg, g ≥ 1}, which encode the polynomial structure of holomorphic and non-holomorphic topological string partition functions. Our approach is based on Grothendieck's algebraic de Rham cohomology and on the algebraic Gauss-Manin connection. In this way, we recover a result of Yamaguchi-Yau and Alim-Länge in an algebraic context. Our proofs use the fact that the special polynomial generators defined using the special geometry of deformation spaces of Calabi-Yau threefolds correspond to coordinates on such a moduli space. We discuss the mirror quintic as an example.

A Special Golden Curve in Human Upper Limbs' Length Proportion: A Functional Partition Which Is Different from Anatomy.

PubMed

Wang, Nan; Ma, Jie; Jin, Dan; Yu, Bin

2017-01-01

Aim . The purpose of this study was to investigate the relationship between upper limbs' three functional partitions and the golden curve. Materials and Methods . We measured 30 subjects' right or left upper limb data and investigate the relationship between them and the golden curve by use of SPSS version 20.0 statistical software (SPSS, Inc., Chicago, Illinois), one-sample t -test. Results . There are four points on human's upper limbs which have no difference with the four points on the golden curve. And there is one point of which the difference is obvious. But we still could draw the conclusion that human upper limbs are accordant with the golden curve. Conclusion . Human upper limbs are accordant with the golden curve.

Multipartite entanglement indicators based on monogamy relations of n-qubit symmetric states

PubMed Central

Liu, Feng; Gao, Fei; Qin, Su-Juan; Xie, Shu-Cui; Wen, Qiao-Yan

2016-01-01

Constructed from Bai-Xu-Wang-class monogamy relations, multipartite entanglement indicators can detect the entanglement not stored in pairs of the focus particle and the other subset of particles. We investigate the k-partite entanglement indicators related to the αth power of entanglement of formation (αEoF) for k ≤ n, αϵ and n-qubit symmetric states. We then show that (1) The indicator based on αEoF is a monotonically increasing function of k. (2) When n is large enough, the indicator based on αEoF is a monotonically decreasing function of α, and then the n-partite indicator based on works best. However, the indicator based on 2 EoF works better when n is small enough. PMID:26842264

Multipartite entanglement indicators based on monogamy relations of n-qubit symmetric states.

PubMed

Liu, Feng; Gao, Fei; Qin, Su-Juan; Xie, Shu-Cui; Wen, Qiao-Yan

2016-02-04

Constructed from Bai-Xu-Wang-class monogamy relations, multipartite entanglement indicators can detect the entanglement not stored in pairs of the focus particle and the other subset of particles. We investigate the k-partite entanglement indicators related to the αth power of entanglement of formation (αEoF) for k ≤ n, αϵ and n-qubit symmetric states. We then show that (1) The indicator based on αEoF is a monotonically increasing function of k. (2) When n is large enough, the indicator based on αEoF is a monotonically decreasing function of α, and then the n-partite indicator based on works best. However, the indicator based on 2 EoF works better when n is small enough.

Multipartite entanglement indicators based on monogamy relations of n-qubit symmetric states

NASA Astrophysics Data System (ADS)

Liu, Feng; Gao, Fei; Qin, Su-Juan; Xie, Shu-Cui; Wen, Qiao-Yan

2016-02-01

Constructed from Bai-Xu-Wang-class monogamy relations, multipartite entanglement indicators can detect the entanglement not stored in pairs of the focus particle and the other subset of particles. We investigate the k-partite entanglement indicators related to the αth power of entanglement of formation (αEoF) for k ≤ n, αɛ and n-qubit symmetric states. We then show that (1) The indicator based on αEoF is a monotonically increasing function of k. (2) When n is large enough, the indicator based on αEoF is a monotonically decreasing function of α, and then the n-partite indicator based on works best. However, the indicator based on 2 EoF works better when n is small enough.

Characterizing Heterogeneity within Head and Neck Lesions Using Cluster Analysis of Multi-Parametric MRI Data

PubMed Central

Borri, Marco; Schmidt, Maria A.; Powell, Ceri; Koh, Dow-Mu; Riddell, Angela M.; Partridge, Mike; Bhide, Shreerang A.; Nutting, Christopher M.; Harrington, Kevin J.; Newbold, Katie L.; Leach, Martin O.

2015-01-01

Purpose To describe a methodology, based on cluster analysis, to partition multi-parametric functional imaging data into groups (or clusters) of similar functional characteristics, with the aim of characterizing functional heterogeneity within head and neck tumour volumes. To evaluate the performance of the proposed approach on a set of longitudinal MRI data, analysing the evolution of the obtained sub-sets with treatment. Material and Methods The cluster analysis workflow was applied to a combination of dynamic contrast-enhanced and diffusion-weighted imaging MRI data from a cohort of squamous cell carcinoma of the head and neck patients. Cumulative distributions of voxels, containing pre and post-treatment data and including both primary tumours and lymph nodes, were partitioned into k clusters (k = 2, 3 or 4). Principal component analysis and cluster validation were employed to investigate data composition and to independently determine the optimal number of clusters. The evolution of the resulting sub-regions with induction chemotherapy treatment was assessed relative to the number of clusters. Results The clustering algorithm was able to separate clusters which significantly reduced in voxel number following induction chemotherapy from clusters with a non-significant reduction. Partitioning with the optimal number of clusters (k = 4), determined with cluster validation, produced the best separation between reducing and non-reducing clusters. Conclusion The proposed methodology was able to identify tumour sub-regions with distinct functional properties, independently separating clusters which were affected differently by treatment. This work demonstrates that unsupervised cluster analysis, with no prior knowledge of the data, can be employed to provide a multi-parametric characterization of functional heterogeneity within tumour volumes. PMID:26398888

Microcomputer Calculation of Theoretical Pre-Exponential Factors for Bimolecular Reactions.

ERIC Educational Resources Information Center

Venugopalan, Mundiyath

1991-01-01

Described is the application of microcomputers to predict reaction rates based on theoretical atomic and molecular properties taught in undergraduate physical chemistry. Listed is the BASIC program which computes the partition functions for any specific bimolecular reactants. These functions are then used to calculate the pre-exponential factor of…

A functional language approach in high-speed digital simulation

NASA Technical Reports Server (NTRS)

Ercegovac, M. D.; Lu, S.-L.

1983-01-01

A functional programming approach for a multi-microprocessor architecture is presented. The language, based on Backus FP, its intermediate form and the translation process are discussed and illustrated with an example. The approach allows performance analysis to be performed at a high level as an aid in program partitioning.

Hyperspectral image segmentation using a cooperative nonparametric approach

NASA Astrophysics Data System (ADS)

Taher, Akar; Chehdi, Kacem; Cariou, Claude

2013-10-01

In this paper a new unsupervised nonparametric cooperative and adaptive hyperspectral image segmentation approach is presented. The hyperspectral images are partitioned band by band in parallel and intermediate classification results are evaluated and fused, to get the final segmentation result. Two unsupervised nonparametric segmentation methods are used in parallel cooperation, namely the Fuzzy C-means (FCM) method, and the Linde-Buzo-Gray (LBG) algorithm, to segment each band of the image. The originality of the approach relies firstly on its local adaptation to the type of regions in an image (textured, non-textured), and secondly on the introduction of several levels of evaluation and validation of intermediate segmentation results before obtaining the final partitioning of the image. For the management of similar or conflicting results issued from the two classification methods, we gradually introduced various assessment steps that exploit the information of each spectral band and its adjacent bands, and finally the information of all the spectral bands. In our approach, the detected textured and non-textured regions are treated separately from feature extraction step, up to the final classification results. This approach was first evaluated on a large number of monocomponent images constructed from the Brodatz album. Then it was evaluated on two real applications using a respectively multispectral image for Cedar trees detection in the region of Baabdat (Lebanon) and a hyperspectral image for identification of invasive and non invasive vegetation in the region of Cieza (Spain). A correct classification rate (CCR) for the first application is over 97% and for the second application the average correct classification rate (ACCR) is over 99%.

Topics

ERIC Educational Resources Information Center

Mathematics Teaching, 1972

1972-01-01

Topics discussed in this column include patterns of inverse multipliers in modular arithmetic; diagrams for product sets, set intersection, and set union; function notation; patterns in the number of partitions of positive integers; and tessellations. (DT)

Natural Microbial Assemblages Reflect Distinct Organismal and Functional Partitioning

NASA Astrophysics Data System (ADS)

Wilmes, P.; Andersson, A.; Kalnejais, L. H.; Verberkmoes, N. C.; Lefsrud, M. G.; Wexler, M.; Singer, S. W.; Shah, M.; Bond, P. L.; Thelen, M. P.; Hettich, R. L.; Banfield, J. F.

2007-12-01

The ability to link microbial community structure to function has long been a primary focus of environmental microbiology. With the advent of community genomic and proteomic techniques, along with advances in microscopic imaging techniques, it is now possible to gain insights into the organismal and functional makeup of microbial communities. Biofilms growing within highly acidic solutions inside the Richmond Mine (Iron Mountain, Redding, California) exhibit distinct macro- and microscopic morphologies. They are composed of microorganisms belonging to the three domains of life, including archaea, bacteria and eukarya. The proportion of each organismal type depends on sampling location and developmental stage. For example, mature biofilms floating on top of acid mine drainage (AMD) pools exhibit layers consisting of a densely packed bottom layer of the chemoautolithotroph Leptospirillum group II, a less dense top layer composed mainly of archaea, and fungal filaments spanning across the entire biofilm. The expression of cytochrome 579 (the most highly abundant protein in the biofilm, believed to be central to iron oxidation and encoded by Leptospirillum group II) is localized at the interface of the biofilm with the AMD solution, highlighting that biofilm architecture is reflected at the functional gene expression level. Distinct functional partitioning is also apparent in a biological wastewater treatment system that selects for distinct polyphosphate accumulating organisms. Community genomic data from " Candidatus Accumulibacter phosphatis" dominated activated sludge has enabled high mass-accuracy shotgun proteomics for identification of key metabolic pathways. Comprehensive genome-wide alignment of orthologous proteins suggests distinct partitioning of protein variants involved in both core-metabolism and specific metabolic pathways among the dominant population and closely related species. In addition, strain- resolved proteogenomic analysis of the AMD biofilms also highlights the importance of strain heterogeneity for the maintenance of community structure and function. These findings explain the importance of genetic diversity in facilitating the stable performance of complex microbial processes. Furthermore, although very different in terms of habitat, both microbial communities exhibit distinct functional compartmentalization and demonstrate its role in sustaining microbial community structure.

Can one hear the Riemann zeros in black hole ringing?

NASA Astrophysics Data System (ADS)

Aros, Rodrigo; Bugini, Fabrizzio; Diaz, Danilo E.

2016-05-01

We elaborate on an entry of the AdS/CFT dictionary relating functional determinants: the determinant of the one-loop contribution to the effective gravitational action by bulk scalars in an asymptotically locally AdS background X, and the determinant of the two-point function of the dual operator (a.k.a. scattering matrix) at the conformal boundary M. The formula originates from AdS/CFT heuristics that map a quantum contribution in the bulk gravitational partition function to a subleading large-N contribution in the boundary CFT partition function: The formula applies to quotients of AdS as well [1]. In the particular case of the BTZ black hole, a closed expression can be worked out in terms of an associated Patterson-Selberg zeta function ZBTZ (λ) [2]. The determinants can then be thought of as regularized products of either zeta zeros, scattering resonances or quasinormal frequencies [3]. In this sense, one could say that the zeros of ZBTZ (λ) can be heard in the spectrum of quasinormal modes of the BTZ black hole. The question we want to pose is whether a similar situation might exist for the celebrated zeros of the Riemann zeta function.

Correctness Proof of a Self-Stabilizing Distributed Clock Synchronization Protocol for Arbitrary Digraphs

NASA Technical Reports Server (NTRS)

Malekpour, Mahyar R.

2011-01-01

This report presents a deductive proof of a self-stabilizing distributed clock synchronization protocol. It is focused on the distributed clock synchronization of an arbitrary, non-partitioned digraph ranging from fully connected to 1-connected networks of nodes while allowing for differences in the network elements. This protocol does not rely on assumptions about the initial state of the system, and no central clock or a centrally generated signal, pulse, or message is used. Nodes are anonymous, i.e., they do not have unique identities. There is no theoretical limit on the maximum number of participating nodes. The only constraint on the behavior of the node is that the interactions with other nodes are restricted to defined links and interfaces. We present a deductive proof of the correctness of the protocol as it applies to the networks with unidirectional and bidirectional links. We also confirm the claims of determinism and linear convergence.

Rapid and Accurate Multiple Testing Correction and Power Estimation for Millions of Correlated Markers

PubMed Central

Han, Buhm; Kang, Hyun Min; Eskin, Eleazar

2009-01-01

With the development of high-throughput sequencing and genotyping technologies, the number of markers collected in genetic association studies is growing rapidly, increasing the importance of methods for correcting for multiple hypothesis testing. The permutation test is widely considered the gold standard for accurate multiple testing correction, but it is often computationally impractical for these large datasets. Recently, several studies proposed efficient alternative approaches to the permutation test based on the multivariate normal distribution (MVN). However, they cannot accurately correct for multiple testing in genome-wide association studies for two reasons. First, these methods require partitioning of the genome into many disjoint blocks and ignore all correlations between markers from different blocks. Second, the true null distribution of the test statistic often fails to follow the asymptotic distribution at the tails of the distribution. We propose an accurate and efficient method for multiple testing correction in genome-wide association studies—SLIDE. Our method accounts for all correlation within a sliding window and corrects for the departure of the true null distribution of the statistic from the asymptotic distribution. In simulations using the Wellcome Trust Case Control Consortium data, the error rate of SLIDE's corrected p-values is more than 20 times smaller than the error rate of the previous MVN-based methods' corrected p-values, while SLIDE is orders of magnitude faster than the permutation test and other competing methods. We also extend the MVN framework to the problem of estimating the statistical power of an association study with correlated markers and propose an efficient and accurate power estimation method SLIP. SLIP and SLIDE are available at http://slide.cs.ucla.edu. PMID:19381255

Supersymmetric attractors, topological strings, and the M5-brane CFT

NASA Astrophysics Data System (ADS)

Guica, Monica M.

One of the purposes of this thesis is to present the consistent and unifying picture that emerges in string and M-theory with eight supercharges. On one hand, this involves classifying and relating supersymmetric objects that occur in N = 2 compactifications of string and M-theory on a Calabi-Yau manifold. These come in a surprisingly wide variety of four and five-dimensional black holes, black rings and their sometimes very complicated bound states. On the other hand, the topological string also makes its appearance in theories with eight supercharges, and turns out to compute certain black hole degeneracies. We dedicate the introduction and the first chapter to summarizing and reviewing the beautiful relationships between black holes, black rings, their dual conformal field theory and the topological string, and we also outline the remaining puzzles and issues. Some of the black holes in question can be obtained by multiply-wrapping an M-theory M5-brane on a self-intersecting four-cycle in the Calabi-Yau manifold. Their dual microscopic description is known, and consists of a two-dimensional conformal field theory (CFT) which is the low-energy limit of the gauge theory that resides on the worldvolume of the M5 brane. We show that in a certain limit the M5-brane CFT is - perhaps surprisingly - able to reproduce the entropy of a completely different type of black holes, those obtained from wrapped M2-branes, whose microscopic description has not yet been understood. We also argue that certain black hole bound states should also be described by the same CFT, which suggests a unifying description of the various black objects in eight-supercharge supergravity theories. Finally, we describe and present a proof of the so-called OSV conjecture, which states that the mixed partition function of N = 2 four-dimensional BPS black holes equals the modulus square of the type A topological string partition function. We also attempt to use this relationship to better understand corrections to the entropy of supersymmetric black holes and rings in five dimensions.

Multi-scale modularity and motif distributional effect in metabolic networks.

PubMed

Gao, Shang; Chen, Alan; Rahmani, Ali; Zeng, Jia; Tan, Mehmet; Alhajj, Reda; Rokne, Jon; Demetrick, Douglas; Wei, Xiaohui

2016-01-01

Metabolism is a set of fundamental processes that play important roles in a plethora of biological and medical contexts. It is understood that the topological information of reconstructed metabolic networks, such as modular organization, has crucial implications on biological functions. Recent interpretations of modularity in network settings provide a view of multiple network partitions induced by different resolution parameters. Here we ask the question: How do multiple network partitions affect the organization of metabolic networks? Since network motifs are often interpreted as the super families of evolved units, we further investigate their impact under multiple network partitions and investigate how the distribution of network motifs influences the organization of metabolic networks. We studied Homo sapiens, Saccharomyces cerevisiae and Escherichia coli metabolic networks; we analyzed the relationship between different community structures and motif distribution patterns. Further, we quantified the degree to which motifs participate in the modular organization of metabolic networks.

Multivariate Hermite interpolation on scattered point sets using tensor-product expo-rational B-splines

NASA Astrophysics Data System (ADS)

Dechevsky, Lubomir T.; Bang, Børre; Laksa˚, Arne; Zanaty, Peter

2011-12-01

At the Seventh International Conference on Mathematical Methods for Curves and Surfaces, To/nsberg, Norway, in 2008, several new constructions for Hermite interpolation on scattered point sets in domains in Rn,n∈N, combined with smooth convex partition of unity for several general types of partitions of these domains were proposed in [1]. All of these constructions were based on a new type of B-splines, proposed by some of the authors several years earlier: expo-rational B-splines (ERBS) [3]. In the present communication we shall provide more details about one of these constructions: the one for the most general class of domain partitions considered. This construction is based on the use of two separate families of basis functions: one which has all the necessary Hermite interpolation properties, and another which has the necessary properties of a smooth convex partition of unity. The constructions of both of these two bases are well-known; the new part of the construction is the combined use of these bases for the derivation of a new basis which enjoys having all above-said interpolation and unity partition properties simultaneously. In [1] the emphasis was put on the use of radial basis functions in the definitions of the two initial bases in the construction; now we shall put the main emphasis on the case when these bases consist of tensor-product B-splines. This selection provides two useful advantages: (A) it is easier to compute higher-order derivatives while working in Cartesian coordinates; (B) it becomes clear that this construction becomes a far-going extension of tensor-product constructions. We shall provide 3-dimensional visualization of the resulting bivariate bases, using tensor-product ERBS. In the main tensor-product variant, we shall consider also replacement of ERBS with simpler generalized ERBS (GERBS) [2], namely, their simplified polynomial modifications: the Euler Beta-function B-splines (BFBS). One advantage of using BFBS instead of ERBS is the simplified computation, since BFBS are piecewise polynomial, which ERBS are not. One disadvantage of using BFBS in the place of ERBS in this construction is that the necessary selection of the degree of BFBS imposes constraints on the maximal possible multiplicity of the Hermite interpolation.

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

NASA Astrophysics Data System (ADS)

Parrish, Robert M.; Sherrill, C. David

2014-07-01

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work through the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in systems with up to 220 atoms and 2845 basis functions.

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parrish, Robert M.; Sherrill, C. David, E-mail: sherrill@gatech.edu

2014-07-28

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work throughmore » the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in systems with up to 220 atoms and 2845 basis functions.« less

Evidence for a sulfur-undersaturated lunar interior from the solubility of sulfur in lunar melts and sulfide-silicate partitioning of siderophile elements

NASA Astrophysics Data System (ADS)

Steenstra, E. S.; Seegers, A. X.; Eising, J.; Tomassen, B. G. J.; Webers, F. P. F.; Berndt, J.; Klemme, S.; Matveev, S.; van Westrenen, W.

2018-06-01

Sulfur concentrations at sulfide saturation (SCSS) were determined for a range of low- to high-Ti lunar melt compositions (synthetic equivalents of Apollo 14 black and yellow glass, Apollo 15 green glass, Apollo 17 orange glass and a late-stage lunar magma ocean melt, containing between 0.2 and 25 wt.% TiO2) as a function of pressure (1-2.5 GPa) and temperature (1683-1883 K). For the same experiments, sulfide-silicate partition coefficients were derived for elements V, Cr, Mn, Co, Cu, Zn, Ga, Ge, As, Se, Mo, Sn, Sb, Te, W and Pb. The SCSS is a strong function of silicate melt composition, most notably FeO content. An increase in temperature increases the SCSS and an increase in pressure decreases the SCSS, both in agreement with previous work on terrestrial, lunar and martian compositions. Previously reported SCSS values for high-FeO melts were combined with the experimental data reported here to obtain a new predictive equation to calculate the SCSS for high-FeO lunar melt compositions. Calculated SCSS values, combined with previously estimated S contents of lunar low-Ti basalts and primitive pyroclastic glasses, suggest their source regions were not sulfide saturated. Even when correcting for the currently inferred maximum extent of S degassing during or after eruption, sample S abundances are still > 700 ppm lower than the calculated SCSS values for these compositions. To achieve sulfide saturation in the source regions of low-Ti basalts and lunar pyroclastic glasses, the extent of degassing of S in lunar magma would have to be orders of magnitude higher than currently thought, inconsistent with S isotopic and core-to-rim S diffusion profile data. The only lunar samples that could have experienced sulfide saturation are some of the more evolved A17 high-Ti basalts, if sulfides are Ni- and/or Cu rich. Sulfide saturation in the source regions of lunar melts is also inconsistent with the sulfide-silicate partitioning systematics of Ni, Co and Cu. Segregation of significant quantities of (non)-stoichiometric sulfides during fractional crystallization would result in far larger depletions of Ni, Co and Cu than observed, whereas trends in their abundances are more likely explained by olivine fractionation. The sulfide exhaustion of the lunar magma source regions agrees with previously proposed low S abundances in the lunar core and mantle, and by extension with relatively minor degassing of S during the Moon-forming event. Our results support the hypothesis that refractory chalcophile and highly siderophile element systematics of low-Ti basalts and pyroclastic glasses reflect the geochemical characteristics of their source regions, instead of indicating the presence of residual sulfides in the lunar interior.

Aurora A kinase contributes to a pole-based error correction pathway

PubMed Central

Ye, Anna A.; Deretic, Jovana; Hoel, Christopher M.; Hinman, Albert W.; Cimini, Daniela; Welburn, Julie P.; Maresca, Thomas J.

2015-01-01

Summary Chromosome biorientation, where sister kinetochores attach to microtubules (MTs) from opposing spindle poles, is the configuration that best ensures equal partitioning of the genome during cell division. Erroneous kinetochore-microtubule (kt-MT) attachments are commonplace but often corrected prior to anaphase [1, 2]. Error correction, thought to be mediated primarily by the centromere-enriched Aurora B kinase (ABK) [3-5], typically occurs near spindle poles [6]; albeit, the relevance of this locale is unclear. Furthermore, polar ejection forces (PEFs), highest near poles [7], can stabilize improper attachments by pushing mal-oriented chromosome arms away from spindle poles [8, 9]. Hence, a conundrum: erroneous kt-MT attachments are weakened where PEFs are most likely to strengthen them. Here, we report that Aurora A kinase (AAK) opposes the stabilizing effect of PEFs. AAK activity contributes to phosphorylation of kinetochore substrates near poles and its inhibition results in chromosome mis-alignment and an increased incidence of erroneous kt-MT attachments. Furthermore, AAK directly phosphorylates a site in the N-terminal tail of Ndc80/Hec1 that has been implicated in reducing the affinity of the Ndc80 complex for MTs when phosphorylated [10-12]. We propose that an AAK activity gradient contributes to correcting mal-oriented kt-MT attachments in the vicinity of spindle poles. PMID:26166783

Adiabatic corrections to density functional theory energies and wave functions.

PubMed

Mohallem, José R; Coura, Thiago de O; Diniz, Leonardo G; de Castro, Gustavo; Assafrão, Denise; Heine, Thomas

2008-09-25

The adiabatic finite-nuclear-mass-correction (FNMC) to the electronic energies and wave functions of atoms and molecules is formulated for density-functional theory and implemented in the deMon code. The approach is tested for a series of local and gradient corrected density functionals, using MP2 results and diagonal-Born-Oppenheimer corrections from the literature for comparison. In the evaluation of absolute energy corrections of nonorganic molecules the LDA PZ81 functional works surprisingly better than the others. For organic molecules the GGA BLYP functional has the best performance. FNMC with GGA functionals, mainly BLYP, show a good performance in the evaluation of relative corrections, except for nonorganic molecules containing H atoms. The PW86 functional stands out with the best evaluation of the barrier of linearity of H2O and the isotopic dipole moment of HDO. In general, DFT functionals display an accuracy superior than the common belief and because the corrections are based on a change of the electronic kinetic energy they are here ranked in a new appropriate way. The approach is applied to obtain the adiabatic correction for full atomization of alcanes C(n)H(2n+2), n = 4-10. The barrier of 1 mHartree is approached for adiabatic corrections, justifying its insertion into DFT.

Chem Ed Compacts

ERIC Educational Resources Information Center

Wolf, Walter A., Ed.

1975-01-01

Five brief items are discussed. They include (1) preservation of reactive ions in solid solution, (2) the molecular partition function, (3) purification of methoxychlor, (4) a kinetics experiment, and (5) determining molecular weights of acids. (RWH)

Effects of polymer graft properties on protein adsorption and transport in ion exchange chromatography: a multiscale modeling study.

PubMed

Basconi, Joseph E; Carta, Giorgio; Shirts, Michael R

2015-04-14

Multiscale simulation is used to study the adsorption of lysozyme onto ion exchangers obtained by grafting charged polymers into a porous matrix, in systems with various polymer properties and strengths of electrostatic interaction. Molecular dynamics simulations show that protein partitioning into the polymer-filled pore space increases with the overall charge content of the polymers, while the diffusivity in the pore space decreases. However, the combination of greatly increased partitioning and modestly decreased diffusion results in macroscopic transport rates that increase as a function of charge content, as the large concentration driving force due to enhanced pore space partitioning outweighs the reduction in the pore space diffusivity. Matrices having greater charge associated with the grafted polymers also exhibit more diffuse intraparticle concentration profiles during transient adsorption. In systems with a high charge content per polymer and a low protein loading, the polymers preferentially partition toward the surface due to favorable interactions with the surface-bound protein. These results demonstrate the potential of multiscale modeling to illuminate qualitative trends between molecular properties and the adsorption equilibria and kinetic properties observable on macroscopic scales.

Clean-up of aqueous acetone vegetable extracts by solid-matrix partition for pyrethroid residue determination by gas chromatography-electron-capture detection.

PubMed

Di Muccio, A; Barbini, D A; Generali, T; Pelosi, P; Ausili, A; Vergori, F; Camoni, I

1997-03-21

Disposable, ready-to-use cartridges filled with macroporous diatomaceous material are used to carry out a partition clean-up that, in a single step, is capable of transferring pesticide residues from aqueous acetone extracts into light petroleum-dichloromethane (75:25, v/v). This procedure takes the place of some functions (such as separatory-funnel partition, drying over anhydrous sodium sulphate and partial adsorption clean-up) usually performed by separate steps in classical schemes. Fourteen pyrethroid pesticides, including tefluthrin, tetramethrin, cyphenothrin, cyfluthrin, flucythrinate, tau-fluvalinate, deltamethrin, bioallethrin, fenpropathrin, lambda-cyhalothrin, permethrin, alpha-cypermethrin, esfenvalerate and tralomethrin were determined using the described procedure with satisfactory recoveries for most of them, at spiking levels ranging from 0.08 to 0.82 mg/kg for the different compounds. Crops subjected to the described procedure included strawberry, apple, and orange gave extracts containing a mass of co-extractives that was between 5 and 30 mg. Compared with classical schemes, the described procedure is simple, less labour intensive, allows parallel handling of several extracts and does not require the preparation and maintenance of equipment. Troublesome emulsions such as those frequently observed in separation funnel partitioning do not occur.

Minimum nonuniform graph partitioning with unrelated weights

NASA Astrophysics Data System (ADS)

Makarychev, K. S.; Makarychev, Yu S.

2017-12-01

We give a bi-criteria approximation algorithm for the Minimum Nonuniform Graph Partitioning problem, recently introduced by Krauthgamer, Naor, Schwartz and Talwar. In this problem, we are given a graph G=(V,E) and k numbers ρ_1,\\dots, ρ_k. The goal is to partition V into k disjoint sets (bins) P_1,\\dots, P_k satisfying \\vert P_i\\vert≤ ρi \\vert V\\vert for all i, so as to minimize the number of edges cut by the partition. Our bi-criteria algorithm gives an O(\\sqrt{log \\vert V\\vert log k}) approximation for the objective function in general graphs and an O(1) approximation in graphs excluding a fixed minor. The approximate solution satisfies the relaxed capacity constraints \\vert P_i\\vert ≤ (5+ \\varepsilon)ρi \\vert V\\vert. This algorithm is an improvement upon the O(log \\vert V\\vert)-approximation algorithm by Krauthgamer, Naor, Schwartz and Talwar. We extend our results to the case of 'unrelated weights' and to the case of 'unrelated d-dimensional weights'. A preliminary version of this work was presented at the 41st International Colloquium on Automata, Languages and Programming (ICALP 2014). Bibliography: 7 titles.

RNAdualPF: software to compute the dual partition function with sample applications in molecular evolution theory.

PubMed

Garcia-Martin, Juan Antonio; Bayegan, Amir H; Dotu, Ivan; Clote, Peter

2016-10-19

RNA inverse folding is the problem of finding one or more sequences that fold into a user-specified target structure s 0 , i.e. whose minimum free energy secondary structure is identical to the target s 0 . Here we consider the ensemble of all RNA sequences that have low free energy with respect to a given target s 0 . We introduce the program RNAdualPF, which computes the dual partition function Z ∗ , defined as the sum of Boltzmann factors exp(-E(a,s 0 )/RT) of all RNA nucleotide sequences a compatible with target structure s 0 . Using RNAdualPF, we efficiently sample RNA sequences that approximately fold into s 0 , where additionally the user can specify IUPAC sequence constraints at certain positions, and whether to include dangles (energy terms for stacked, single-stranded nucleotides). Moreover, since we also compute the dual partition function Z ∗ (k) over all sequences having GC-content k, the user can require that all sampled sequences have a precise, specified GC-content. Using Z ∗ , we compute the dual expected energy 〈E ∗ 〉, and use it to show that natural RNAs from the Rfam 12.0 database have higher minimum free energy than expected, thus suggesting that functional RNAs are under evolutionary pressure to be only marginally thermodynamically stable. We show that C. elegans precursor microRNA (pre-miRNA) is significantly non-robust with respect to mutations, by comparing the robustness of each wild type pre-miRNA sequence with 2000 [resp. 500] sequences of the same GC-content generated by RNAdualPF, which approximately [resp. exactly] fold into the wild type target structure. We confirm and strengthen earlier findings that precursor microRNAs and bacterial small noncoding RNAs display plasticity, a measure of structural diversity. We describe RNAdualPF, which rapidly computes the dual partition function Z ∗ and samples sequences having low energy with respect to a target structure, allowing sequence constraints and specified GC-content. Using different inverse folding software, another group had earlier shown that pre-miRNA is mutationally robust, even controlling for compositional bias. Our opposite conclusion suggests a cautionary note that computationally based insights into molecular evolution may heavily depend on the software used. C/C++-software for RNAdualPF is available at http://bioinformatics.bc.edu/clotelab/RNAdualPF .

Quantum chemical calculations to determine partitioning coefficients for HgCl2 on iron-oxide aerosols.

PubMed

Tacey, Sean A; Xu, Lang; Szilvási, Tibor; Schauer, James J; Mavrikakis, Manos

2018-04-30

Gas-to-particle phase partitioning controls the pathways for oxidized mercury deposition from the atmosphere to the Earth's surface. The propensity of oxidized mercury species to transition between these two phases is described by the partitioning coefficient (K p ). Experimental measurements of K p values for HgCl 2 in the presence of atmospheric aerosols are difficult and time-consuming. Quantum chemical calculations, therefore, offer a promising opportunity to efficiently estimate partitioning coefficients for HgCl 2 on relevant aerosols. In this study, density functional theory (DFT) calculations are used to predict K p values for HgCl 2 on relevant iron-oxide surfaces. The model is first verified using a NaCl(100) surface, showing good agreement between the calculated (2.8) and experimental (29-43) dimensionless partitioning coefficients at room temperature. Then, the methodology is applied to six atmospherically relevant terminations of α-Fe 2 O 3 (0001): OH-Fe-R, (OH) 3 -Fe-R, (OH) 3 -R, O-Fe-R, Fe-O 3 -R, and O 3 -R (where R denotes bulk ordering). The OH-Fe-R termination is predicted to be the most stable under typical atmospheric conditions, and on this surface termination, a dimensionless HgCl 2 K p value of 5.2 × 10 3 at 295 K indicates a strong preference for the particle phase. This work demonstrates DFT as a promising approach to obtain partitioning coefficients, which can lead to improved models for the transport of mercury, as well as for other atmospheric pollutant species, through and between the anthroposphere and troposphere. Copyright © 2018 Elsevier B.V. All rights reserved.

Shear Stress Partitioning in Large Patches of Roughness in the Atmospheric Inertial Sublayer

NASA Technical Reports Server (NTRS)

Gillies, John A.; Nickling, William G.; King, James

2007-01-01

Drag partition measurements were made in the atmospheric inertial sublayer for six roughness configurations made up of solid elements in staggered arrays of different roughness densities. The roughness was in the form of a patch within a large open area and in the shape of an equilateral triangle with 60 m long sides. Measurements were obtained of the total shear stress (tau) acting on the surfaces, the surface shear stress on the ground between the elements (tau(sub S)) and the drag force on the elements for each roughness array. The measurements indicated that tau(sub S) quickly reduced near the leading edge of the roughness compared with tau, and a tau(sub S) minimum occurs at a normalized distance (x/h, where h is element height) of approx. -42 (downwind of the roughness leading edge is negative), then recovers to a relatively stable value. The location of the minimum appears to scale with element height and not roughness density. The force on the elements decreases exponentially with normalized downwind distance and this rate of change scales with the roughness density, with the rate of change increasing as roughness density increases. Average tau(sub S): tau values for the six roughness surfaces scale predictably as a function of roughness density and in accordance with a shear stress partitioning model. The shear stress partitioning model performed very well in predicting the amount of surface shear stress, given knowledge of the stated input parameters for these patches of roughness. As the shear stress partitioning relationship within the roughness appears to come into equilibrium faster for smaller roughness element sizes it would also appear the shear stress partitioning model can be applied with confidence for smaller patches of smaller roughness elements than those used in this experiment.

Confocal Raman Microscopy for in Situ Measurement of Octanol-Water Partitioning within the Pores of Individual C18-Functionalized Chromatographic Particles.

PubMed

Kitt, Jay P; Harris, Joel M

2015-05-19

Octanol-water partitioning is one of the most widely used predictors of hydrophobicity and lipophilicity. Traditional methods for measuring octanol-water partition coefficients (K(ow)), including shake-flasks and generator columns, require hours for equilibration and milliliter quantities of sample solution. These challenges have led to development of smaller-scale methods for measuring K(ow). Recent advances in microfluidics have produced faster and smaller-volume approaches to measuring K(ow). As flowing volumes are reduced, however, separation of water and octanol prior to measurement and detection in small volumes of octanol phase are especially challenging. In this work, we reduce the receiver volume of octanol-water partitioning measurements from current practice by six-orders-of-magnitude, to the femtoliter scale, by using a single octanol-filled reversed-phase, octadecylsilane-modified (C18-silica) chromatographic particle as a collector. The fluid-handling challenges of working in such small volumes are circumvented by eliminating postequilibration phase separation. Partitioning is measured in situ within the pore-confined octanol phase using confocal Raman microscopy, which is capable of detecting and quantifying a wide variety of molecular structures. Equilibration times are fast (less than a minute) because molecular diffusion is efficient over distance scales of micrometers. The demonstrated amount of analyte needed to carry out a measurement is very small, less than 50 fmol, which would be a useful attribute for drug screening applications or testing of small quantities of environmentally sensitive compounds. The method is tested for measurements of pH-dependent octanol-water partitioning of naphthoic acid, and the results are compared to both traditional shake-flask measurements and sorption onto C18-modified silica without octanol present within the pores.

Lattice enclosure, cellar passage, main block, looking south. Functioning with ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

Lattice enclosure, cellar passage, main block, looking south. Functioning with vents opened through the masonry in the east and west walls, this partition provided a secure and aerated storage area for foodstuffs used in the nearby kitchen. - Lazaretto Quarantine Station, Wanamaker Avenue and East Second Street, Essington, Delaware County, PA

Recursive Partitioning to Identify Potential Causes of Differential Item Functioning in Cross-National Data

ERIC Educational Resources Information Center

Finch, W. Holmes; Hernández Finch, Maria E.; French, Brian F.

2016-01-01

Differential item functioning (DIF) assessment is key in score validation. When DIF is present scores may not accurately reflect the construct of interest for some groups of examinees, leading to incorrect conclusions from the scores. Given rising immigration, and the increased reliance of educational policymakers on cross-national assessments…

Prediction of gas/particle partitioning of polybrominated diphenyl ethers (PBDEs) in global air: a theoretical study

NASA Astrophysics Data System (ADS)

Li, Y.-F.; Ma, W.-L.; Yang, M.

2014-09-01

Gas/particle (G / P) partitioning for most semivolatile organic compounds (SVOCs) is an important process that primarily governs their atmospheric fate, long-range atmospheric transport potential, and their routs to enter human body. All previous studies on this issue have been hypothetically derived from equilibrium conditions, the results of which do not predict results from monitoring studies well in most cases. In this study, a steady-state model instead of an equilibrium-state model for the investigation of the G / P partitioning behavior for polybrominated diphenyl ethers (PBDEs) was established, and an equation for calculating the partition coefficients under steady state (KPS) for PBDE congeners (log KPS = log KPE + logα) was developed, in which an equilibrium term (log KPE = log KOA + logfOM -11.91, where fOM is organic matter content of the particles) and a nonequilibrium term (logα, mainly caused by dry and wet depositions of particles), both being functions of log KOA (octanol-air partition coefficient), are included, and the equilibrium is a special case of steady state when the nonequilibrium term equals to zero. A criterion to classify the equilibrium and nonequilibrium status for PBDEs was also established using two threshold values of log KOA, log KOA1 and log KOA2, which divide the range of log KOA into 3 domains: equilibrium, nonequilibrium, and maximum partition domains; and accordingly, two threshold values of temperature t, tTH1 when log KOA = log KOA1 and tTH2 when log KOA = log KOA2, were identified, which divide the range of temperature also into the same 3 domains for each BDE congener. We predicted the existence of the maximum partition domain (the values of log KPS reach a maximum constant of -1.53) that every PBDE congener can reach when log KOA ≥ log KOA2, or t ≤ tTH2. The novel equation developed in this study was applied to predict the G / P partition coefficients of PBDEs for the published monitoring data worldwide, including Asia, Europe, North America, and the Arctic, and the results matched well with all the monitoring data, except those obtained at e-waste sites due to the unpredictable PBDE emissions at these sites. This study provided evidence that, the new developed steady-state-based equation is superior to the equilibrium-state-based equation that has been used in describing the G / P partitioning behavior in decades. We suggest that, the investigation on G / P partitioning behavior for PBDEs should be based on steady state, not equilibrium state, and equilibrium is just a special case of steady state when nonequilibrium factors can be ignored. We also believe that our new equation provides a useful tool for environmental scientists in both monitoring and modeling research on G / P partitioning for PBDEs and can be extended to predict G / P partitioning behavior for other SVOCs as well.

Singular perturbations with boundary conditions and the Casimir effect in the half space

NASA Astrophysics Data System (ADS)

Albeverio, S.; Cognola, G.; Spreafico, M.; Zerbini, S.

2010-06-01

We study the self-adjoint extensions of a class of nonmaximal multiplication operators with boundary conditions. We show that these extensions correspond to singular rank 1 perturbations (in the sense of Albeverio and Kurasov [Singular Perturbations of Differential Operaters (Cambridge University Press, Cambridge, 2000)]) of the Laplace operator, namely, the formal Laplacian with a singular delta potential, on the half space. This construction is the appropriate setting to describe the Casimir effect related to a massless scalar field in the flat space-time with an infinite conducting plate and in the presence of a pointlike "impurity." We use the relative zeta determinant (as defined in the works of Müller ["Relative zeta functions, relative determinants and scattering theory," Commun. Math. Phys. 192, 309 (1998)] and Spreafico and Zerbini ["Finite temperature quantum field theory on noncompact domains and application to delta interactions," Rep. Math. Phys. 63, 163 (2009)]) in order to regularize the partition function of this model. We study the analytic extension of the associated relative zeta function, and we present explicit results for the partition function and for the Casimir force.

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

The holographic dual of the Penrose transform

NASA Astrophysics Data System (ADS)

Neiman, Yasha

2018-01-01

We consider the holographic duality between type-A higher-spin gravity in AdS4 and the free U( N) vector model. In the bulk, linearized solutions can be translated into twistor functions via the Penrose transform. We propose a holographic dual to this transform, which translates between twistor functions and CFT sources and operators. We present a twistorial expression for the partition function, which makes global higher-spin symmetry manifest, and appears to automatically include all necessary contact terms. In this picture, twistor space provides a fully nonlocal, gauge-invariant description underlying both bulk and boundary spacetime pictures. While the bulk theory is handled at the linear level, our formula for the partition function includes the effects of bulk interactions. Thus, the CFT is used to solve the bulk, with twistors as a language common to both. A key ingredient in our result is the study of ordinary spacetime symmetries within the fundamental representation of higher-spin algebra. The object that makes these "square root" spacetime symmetries manifest becomes the kernel of our boundary/twistor transform, while the original Penrose transform is identified as a "square root" of CPT.

Combinatorial quantization of the Hamiltonian Chern-Simons theory II

NASA Astrophysics Data System (ADS)

Alekseev, Anton Yu.; Grosse, Harald; Schomerus, Volker

1996-01-01

This paper further develops the combinatorial approach to quantization of the Hamiltonian Chern Simons theory advertised in [1]. Using the theory of quantum Wilson lines, we show how the Verlinde algebra appears within the context of quantum group gauge theory. This allows to discuss flatness of quantum connections so that we can give a mathematically rigorous definition of the algebra of observables A CS of the Chern Simons model. It is a *-algebra of “functions on the quantum moduli space of flat connections” and comes equipped with a positive functional ω (“integration”). We prove that this data does not depend on the particular choices which have been made in the construction. Following ideas of Fock and Rosly [2], the algebra A CS provides a deformation quantization of the algebra of functions on the moduli space along the natural Poisson bracket induced by the Chern Simons action. We evaluate a volume of the quantized moduli space and prove that it coincides with the Verlinde number. This answer is also interpreted as a partition partition function of the lattice Yang-Mills theory corresponding to a quantum gauge group.

Performance of the density matrix functional theory in the quantum theory of atoms in molecules.

PubMed

García-Revilla, Marco; Francisco, E; Costales, A; Martín Pendás, A

2012-02-02

The generalization to arbitrary molecular geometries of the energetic partitioning provided by the atomic virial theorem of the quantum theory of atoms in molecules (QTAIM) leads to an exact and chemically intuitive energy partitioning scheme, the interacting quantum atoms (IQA) approach, that depends on the availability of second-order reduced density matrices (2-RDMs). This work explores the performance of this approach in particular and of the QTAIM in general with approximate 2-RDMs obtained from the density matrix functional theory (DMFT), which rests on the natural expansion (natural orbitals and their corresponding occupation numbers) of the first-order reduced density matrix (1-RDM). A number of these functionals have been implemented in the promolden code and used to perform QTAIM and IQA analyses on several representative molecules and model chemical reactions. Total energies, covalent intra- and interbasin exchange-correlation interactions, as well as localization and delocalization indices have been determined with these functionals from 1-RDMs obtained at different levels of theory. Results are compared to the values computed from the exact 2-RDMs, whenever possible.

Detecting recurrence domains of dynamical systems by symbolic dynamics.

PubMed

beim Graben, Peter; Hutt, Axel

2013-04-12

We propose an algorithm for the detection of recurrence domains of complex dynamical systems from time series. Our approach exploits the characteristic checkerboard texture of recurrence domains exhibited in recurrence plots. In phase space, recurrence plots yield intersecting balls around sampling points that could be merged into cells of a phase space partition. We construct this partition by a rewriting grammar applied to the symbolic dynamics of time indices. A maximum entropy principle defines the optimal size of intersecting balls. The final application to high-dimensional brain signals yields an optimal symbolic recurrence plot revealing functional components of the signal.

A Sharp methodology for VLSI layout

NASA Astrophysics Data System (ADS)

Bapat, Shekhar

1993-01-01

The layout problem for VLSI circuits is recognized as a very difficult problem and has been traditionally decomposed into the several seemingly independent sub-problems of placement, global routing, and detailed routing. Although this structure achieves a reduction in programming complexity, it is also typically accompanied by a reduction in solution quality. Most current placement research recognizes that the separation is artificial, and that the placement and routing problems should be solved ideally in tandem. We propose a new interconnection model, Sharp and an associated partitioning algorithm. The Sharp interconnection model uses a partitioning shape that roughly resembles the musical sharp 'number sign' and makes extensive use of pre-computed rectilinear Steiner trees. The model is designed to generate strategic routing information along with the partitioning results. Additionally, the Sharp model also generates estimates of the routing congestion. We also propose the Sharp layout heuristic that solves the layout problem in its entirety. The Sharp layout heuristic makes extensive use of the Sharp partitioning model. The use of precomputed Steiner tree forms enables the method to model accurately net characteristics. For example, the Steiner tree forms can model both the length of the net and more importantly its route. In fact, the tree forms are also appropriate for modeling the timing delays of nets. The Sharp heuristic works to minimize both the total layout area by minimizing total net length (thus reducing the total wiring area), and the congestion imbalances in the various channels (thus reducing the unused or wasted channel area). Our heuristic uses circuit element movements amongst the different partitioning blocks and selection of alternate minimal Steiner tree forms to achieve this goal. The objective function for the algorithm can be modified readily to include other important circuit constraints like propagation delays. The layout technique first computes a very high-level approximation of the layout solution (i.e., the positions of the circuit elements and the associated net routes). The approximate solution is alternately refined, objective function. The technique creates well defined sub-problems and offers intermediary steps that can be solved in parallel, as well as a parallel mechanism to merge the sub-problem solutions.

Automatic anatomy partitioning of the torso region on CT images by using multiple organ localizations with a group-wise calibration technique

NASA Astrophysics Data System (ADS)

Zhou, Xiangrong; Morita, Syoichi; Zhou, Xinxin; Chen, Huayue; Hara, Takeshi; Yokoyama, Ryujiro; Kanematsu, Masayuki; Hoshi, Hiroaki; Fujita, Hiroshi

2015-03-01

This paper describes an automatic approach for anatomy partitioning on three-dimensional (3D) computedtomography (CT) images that divide the human torso into several volume-of-interesting (VOI) images based on anatomical definition. The proposed approach combines several individual detections of organ-location with a groupwise organ-location calibration and correction to achieve an automatic and robust multiple-organ localization task. The essence of the proposed method is to jointly detect the 3D minimum bounding box for each type of organ shown on CT images based on intra-organ-image-textures and inter-organ-spatial-relationship in the anatomy. Machine-learning-based template matching and generalized Hough transform-based point-distribution estimation are used in the detection and calibration processes. We apply this approach to the automatic partitioning of a torso region on CT images, which are divided into 35 VOIs presenting major organ regions and tissues required by routine diagnosis in clinical medicine. A database containing 4,300 patient cases of high-resolution 3D torso CT images is used for training and performance evaluations. We confirmed that the proposed method was successful in target organ localization on more than 95% of CT cases. Only two organs (gallbladder and pancreas) showed a lower success rate: 71 and 78% respectively. In addition, we applied this approach to another database that included 287 patient cases of whole-body CT images scanned for positron emission tomography (PET) studies and used for additional performance evaluation. The experimental results showed that no significant difference between the anatomy partitioning results from those two databases except regarding the spleen. All experimental results showed that the proposed approach was efficient and useful in accomplishing localization tasks for major organs and tissues on CT images scanned using different protocols.

PAH concentrations simulated with the AURAMS-PAH chemical transport model over Canada and the USA

NASA Astrophysics Data System (ADS)

Galarneau, E.; Makar, P. A.; Zheng, Q.; Narayan, J.; Zhang, J.; Moran, M. D.; Bari, M. A.; Pathela, S.; Chen, A.; Chlumsky, R.

2014-04-01

The offline Eulerian AURAMS (A Unified Regional Air quality Modelling System) chemical transport model was adapted to simulate airborne concentrations of seven PAHs (polycyclic aromatic hydrocarbons): phenanthrene, anthracene, fluoranthene, pyrene, benz[a]anthracene, chrysene + triphenylene, and benzo[a]pyrene. The model was then run for the year 2002 with hourly output on a grid covering southern Canada and the continental USA with 42 km horizontal grid spacing. Model predictions were compared to ~5000 24 h-average PAH measurements from 45 sites, most of which were located in urban or industrial areas. Eight of the measurement sites also provided data on particle/gas partitioning which had been modelled using two alternative schemes. This is the first known regional modelling study for PAHs over a North American domain and the first modelling study at any scale to compare alternative particle/gas partitioning schemes against paired field measurements. The goal of the study was to provide output concentration maps of use to assessing human inhalation exposure to PAHs in ambient air. Annual average modelled total (gas + particle) concentrations were statistically indistinguishable from measured values for fluoranthene, pyrene and benz[a]anthracene whereas the model underestimated concentrations of phenanthrene, anthracene and chrysene + triphenylene. Significance for benzo[a]pyrene performance was close to the statistical threshold and depended on the particle/gas partitioning scheme employed. On a day-to-day basis, the model simulated total PAH concentrations to the correct order of magnitude the majority of the time. The model showed seasonal differences in prediction quality for volatile species which suggests that a missing emission source such as air-surface exchange should be included in future versions. Model performance differed substantially between measurement locations and the limited available evidence suggests that the model's spatial resolution was too coarse to capture the distribution of concentrations in densely populated areas. A more detailed analysis of the factors influencing modelled particle/gas partitioning is warranted based on the findings in this study.

How good is the turbid medium-based approach for accounting for light partitioning in contrasted grass--legume intercropping systems?

PubMed

Barillot, Romain; Louarn, Gaëtan; Escobar-Gutiérrez, Abraham J; Huynh, Pierre; Combes, Didier

2011-10-01

Most studies dealing with light partitioning in intercropping systems have used statistical models based on the turbid medium approach, thus assuming homogeneous canopies. However, these models could not be directly validated although spatial heterogeneities could arise in such canopies. The aim of the present study was to assess the ability of the turbid medium approach to accurately estimate light partitioning within grass-legume mixed canopies. Three contrasted mixtures of wheat-pea, tall fescue-alfalfa and tall fescue-clover were sown according to various patterns and densities. Three-dimensional plant mock-ups were derived from magnetic digitizations carried out at different stages of development. The benchmarks for light interception efficiency (LIE) estimates were provided by the combination of a light projective model and plant mock-ups, which also provided the inputs of a turbid medium model (SIRASCA), i.e. leaf area index and inclination. SIRASCA was set to gradually account for vertical heterogeneity of the foliage, i.e. the canopy was described as one, two or ten horizontal layers of leaves. Mixtures exhibited various and heterogeneous profiles of foliar distribution, leaf inclination and component species height. Nevertheless, most of the LIE was satisfactorily predicted by SIRASCA. Biased estimations were, however, observed for (1) grass species and (2) tall fescue-alfalfa mixtures grown at high density. Most of the discrepancies were due to vertical heterogeneities and were corrected by increasing the vertical description of canopies although, in practice, this would require time-consuming measurements. The turbid medium analogy could be successfully used in a wide range of canopies. However, a more detailed description of the canopy is required for mixtures exhibiting vertical stratifications and inter-/intra-species foliage overlapping. Architectural models remain a relevant tool for studying light partitioning in intercropping systems that exhibit strong vertical heterogeneities. Moreover, these models offer the possibility to integrate the effects of microclimate variations on plant growth.

Verification of hydrologic landscape derived basin-scale classifications in the Pacific Northwest

Treesearch

Keith Sawicz

2016-01-01

The interaction between the physical and climatic attributes of a basin (form) control how water is partitioned, stored, and conveyed through a catchment (function). Hydrologic Landscapes (HLs) were previously...

Surveillance system and method having parameter estimation and operating mode partitioning

NASA Technical Reports Server (NTRS)

Bickford, Randall L. (Inventor)

2005-01-01

A system and method for monitoring an apparatus or process asset including creating a process model comprised of a plurality of process submodels each correlative to at least one training data subset partitioned from an unpartitioned training data set and each having an operating mode associated thereto; acquiring a set of observed signal data values from the asset; determining an operating mode of the asset for the set of observed signal data values; selecting a process submodel from the process model as a function of the determined operating mode of the asset; calculating a set of estimated signal data values from the selected process submodel for the determined operating mode; and determining asset status as a function of the calculated set of estimated signal data values for providing asset surveillance and/or control.

Temperature extrapolation of multicomponent grand canonical free energy landscapes

NASA Astrophysics Data System (ADS)

Mahynski, Nathan A.; Errington, Jeffrey R.; Shen, Vincent K.

2017-08-01

We derive a method for extrapolating the grand canonical free energy landscape of a multicomponent fluid system from one temperature to another. Previously, we introduced this statistical mechanical framework for the case where kinetic energy contributions to the classical partition function were neglected for simplicity [N. A. Mahynski et al., J. Chem. Phys. 146, 074101 (2017)]. Here, we generalize the derivation to admit these contributions in order to explicitly illustrate the differences that result. Specifically, we show how factoring out kinetic energy effects a priori, in order to consider only the configurational partition function, leads to simpler mathematical expressions that tend to produce more accurate extrapolations than when these effects are included. We demonstrate this by comparing and contrasting these two approaches for the simple cases of an ideal gas and a non-ideal, square-well fluid.

Crossover of cation partitioning in olivines: a combination of ab initio and Monte Carlo study

NASA Astrophysics Data System (ADS)

Chatterjee, Swastika; Bhattacharyya, Sirshendu; Sengupta, Surajit; Saha-Dasgupta, Tanusri

2011-04-01

We report studies based on a combination of ab initio electronic structure and Monte Carlo (MC) technique on the problem of cation partitioning among inequivalent octahedral sites, M1 and M2 in mixed olivines containing Mg2+ and Fe2+ ions. Our MC scheme uses interactions derived out of ab initio, density functional calculations carried out on measured crystal structure data. Our results show that there is no reversal of the preference of Fe for M1 over M2 as a function of temperature. Our findings do not agree with the experimental findings of Redfern et al. (Phys Chem Miner 27:630-637, 2000), but are in agreement with those of Heinemann et al. (Eur J Mineral 18:673-689, 2006) and Morozov et al. (Eur J Mineral 17:495-500, 2005).