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.

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.

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

PubMed

Huang, WenJuan; Blinov, Nikolay; Kovalenko, Andriy

2015-04-30

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

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.

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.

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

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

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.

One-loop supergravity on AdS 4 × S 7/Z k and comparison with ABJM theory

DOE PAGES

Liu, James T.; Zhao, Wenli

2016-11-18

The large-N limit of ABJM theory is holographically dual to M-theory on AdS 4 × S 7/Z k. The 3-sphere partition function has been obtained via localization, and its leading behavior F ABJM (0) ~ k 1/2N 3/2 is exactly reproduced in the dual theory by tree-level supergravity. In this paper, we extend this comparison to the sub-leading O(N 0) order by computing the one-loop supergravity free energy as a function of k and comparing it with the ABJM result. Curiously, we find that the expressions do not match, with F SUGRA (1)~k 6, while F ABJM (1)~ k 2.more » Finally, this suggests that the low-energy approximation Z M-theory = Z SUGRA breaks down at one-loop order.« less

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.

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.

Path-integral invariants in abelian Chern-Simons theory

NASA Astrophysics Data System (ADS)

Guadagnini, E.; Thuillier, F.

2014-05-01

We consider the U(1) Chern-Simons gauge theory defined in a general closed oriented 3-manifold M; the functional integration is used to compute the normalized partition function and the expectation values of the link holonomies. The non-perturbative path-integral is defined in the space of the gauge orbits of the connections which belong to the various inequivalent U(1) principal bundles over M; the different sectors of configuration space are labelled by the elements of the first homology group of M and are characterized by appropriate background connections. The gauge orbits of flat connections, whose classification is also based on the homology group, control the non-perturbative contributions to the mean values. The functional integration is carried out in any 3-manifold M, and the corresponding path-integral invariants turn out to be strictly related with the abelian Reshetikhin-Turaev surgery invariants.

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.

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

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.

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.

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.

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].

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.

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.

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.

Witten index for noncompact dynamics

NASA Astrophysics Data System (ADS)

Lee, Seung-Joo; Yi, Piljin

2016-06-01

Among gauged dynamics motivated by string theory, we find many with gapless asymptotic directions. Although the natural boundary condition for ground states is L 2, one often turns on chemical potentials or supersymmetric mass terms to regulate the infrared issues, instead, and computes the twisted partition function. We point out how this procedure generically fails to capture physical L 2 Witten index with often misleading results. We also explore how, nevertheless, the Witten index is sometimes intricately embedded in such twisted partition functions. For d = 1 theories with gapless continuum sector from gauge multiplets, such as non-primitive quivers and pure Yang-Mills, a further subtlety exists, leading to fractional expressions. Quite unexpectedly, however, the integral L 2 Witten index can be extracted directly and easily from the twisted partition function of such theories. This phenomenon is tied to the notion of the rational invariant that appears naturally in the wall-crossing formulae, and offers a general mechanism of reading off Witten index directly from the twisted partition function. Along the way, we correct early numerical results for some of mathcal{N} = 4 , 8 , 16 pure Yang-Mills quantum mechanics, and count threshold bound states for general gauge groups beyond SU( N ).

Exact partition functions for the Ω-deformed {N}={2}^{ast } SU(2) gauge theory

NASA Astrophysics Data System (ADS)

Beccaria, Matteo; Macorini, Guido

2016-07-01

We study the low energy effective action of the Ω-deformed {N}={2}^{ast } SU(2) gauge theory. It depends on the deformation parameters ɛ 1, ɛ 2, the scalar field expectation value a, and the hypermultiplet mass m. We explore the plane (m/ɛ_1,ɛ_2/ɛ_1) looking for special features in the multi-instanton contributions to the prepotential, motivated by what happens in the Nekrasov-Shatashvili limit ɛ 2 → 0. We propose a simple condition on the structure of poles of the k-instanton prepotential and show that it is admissible at a finite set of points in the above plane. At these special points, the prepotential has poles at fixed positions independent on the instanton number. Besides and remarkably, both the instanton partition function and the full prepotential, including the perturbative contribution, may be given in closed form as functions of the scalar expectation value a and the modular parameter q appearing in special combinations of Eisenstein series and Dedekind η function. As a byproduct, the modular anomaly equation can be tested at all orders at these points. We discuss these special features from the point of view of the AGT correspondence and provide explicit toroidal 1-blocks in non-trivial closed form. The full list of solutions with 1, 2, 3, and 4 poles is determined and described in details.

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)(*)

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.

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).

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.

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.

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.

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

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.

A universal counting of black hole microstates in AdS4

NASA Astrophysics Data System (ADS)

Azzurli, Francesco; Bobev, Nikolay; Crichigno, P. Marcos; Min, Vincent S.; Zaffaroni, Alberto

2018-02-01

Many three-dimensional N=2 SCFTs admit a universal partial topological twist when placed on hyperbolic Riemann surfaces. We exploit this fact to derive a universal formula which relates the planar limit of the topologically twisted index of these SCFTs and their three-sphere partition function. We then utilize this to account for the entropy of a large class of supersymmetric asymptotically AdS4 magnetically charged black holes in M-theory and massive type IIA string theory. In this context we also discuss novel AdS2 solutions of eleven-dimensional supergravity which describe the near horizon region of large new families of supersymmetric black holes arising from M2-branes wrapping Riemann surfaces.

Anomalies, conformal manifolds, and spheres

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

Gomis, Jaume; Hsin, Po-Shen; Komargodski, Zohar

The two-point function of exactly marginal operators leads to a universal contribution to the trace anomaly in even dimensions. We study aspects of this trace anomaly, emphasizing its interpretation as a sigma model, whose target space $M$ is the space of conformal field theories (a.k.a. the conformal manifold). When the underlying quantum field theory is supersymmetric, this sigma model has to be appropriately supersymmetrized. As examples, we consider in some detail $N$ = (2; 2) and $N$ = (0; 2) supersymmetric theories in d = 2 and $N$ = 2 supersymmetric theories in d = 4. This reasoning leads tomore » new information about the conformal manifolds of these theories, for example, we show that the manifold is K ahler-Hodge and we further argue that it has vanishing K ahler class. For $N$ = (2; 2) theories in d = 2 and N = 2 theories in d = 4 we also show that the relation between the sphere partition function and the K ahler potential of $M$ follows immediately from the appropriate sigma models that we construct. Ultimately, along the way we find several examples of potential trace anomalies that obey the Wess-Zumino consistency conditions, but can be ruled out by a more detailed analysis.« less

Anomalies, conformal manifolds, and spheres

NASA Astrophysics Data System (ADS)

Gomis, Jaume; Hsin, Po-Shen; Komargodski, Zohar; Schwimmer, Adam; Seiberg, Nathan; Theisen, Stefan

2016-03-01

The two-point function of exactly marginal operators leads to a universal contribution to the trace anomaly in even dimensions. We study aspects of this trace anomaly, emphasizing its interpretation as a sigma model, whose target space {M} is the space of conformal field theories (a.k.a. the conformal manifold). When the underlying quantum field theory is supersymmetric, this sigma model has to be appropriately supersymmetrized. As examples, we consider in some detail {N}=(2,2) and {N}=(0,2) supersymmetric theories in d = 2 and {N}=2 supersymmetric theories in d = 4. This reasoning leads to new information about the conformal manifolds of these theories, for example, we show that the manifold is Kähler-Hodge and we further argue that it has vanishing Kähler class. For {N}=(2,2) theories in d = 2 and {N}=2 theories in d = 4 we also show that the relation between the sphere partition function and the Kähler potential of {M} follows immediately from the appropriate sigma models that we construct. Along the way we find several examples of potential trace anomalies that obey the Wess-Zumino consistency conditions, but can be ruled out by a more detailed analysis.

Anomalies, conformal manifolds, and spheres

DOE PAGES

Gomis, Jaume; Hsin, Po-Shen; Komargodski, Zohar; ...

2016-03-04

The two-point function of exactly marginal operators leads to a universal contribution to the trace anomaly in even dimensions. We study aspects of this trace anomaly, emphasizing its interpretation as a sigma model, whose target space $M$ is the space of conformal field theories (a.k.a. the conformal manifold). When the underlying quantum field theory is supersymmetric, this sigma model has to be appropriately supersymmetrized. As examples, we consider in some detail $N$ = (2; 2) and $N$ = (0; 2) supersymmetric theories in d = 2 and $N$ = 2 supersymmetric theories in d = 4. This reasoning leads tomore » new information about the conformal manifolds of these theories, for example, we show that the manifold is K ahler-Hodge and we further argue that it has vanishing K ahler class. For $N$ = (2; 2) theories in d = 2 and N = 2 theories in d = 4 we also show that the relation between the sphere partition function and the K ahler potential of $M$ follows immediately from the appropriate sigma models that we construct. Ultimately, along the way we find several examples of potential trace anomalies that obey the Wess-Zumino consistency conditions, but can be ruled out by a more detailed analysis.« less

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.

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.

Hadronic density of states from string theory.

PubMed

Pando Zayas, Leopoldo A; Vaman, Diana

2003-09-12

We present an exact calculation of the finite temperature partition function for the hadronic states corresponding to a Penrose-Güven limit of the Maldacena-Nùñez embedding of the N=1 super Yang-Mills (SYM) into string theory. It is established that the theory exhibits a Hagedorn density of states. We propose a semiclassical string approximation to the finite temperature partition function for confining gauge theories admitting a supergravity dual, by performing an expansion around classical solutions characterized by temporal windings. This semiclassical approximation reveals a hadronic energy density of states of a Hagedorn type, with the coefficient determined by the gauge theory string tension as expected for confining theories. We argue that our proposal captures primarily information about states of pure N=1 SYM theory, given that this semiclassical approximation does not entail a projection onto states of large U(1) charge.

Hamiltonian thermodynamics of three-dimensional dilatonic black holes

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

Dias, Goncalo A. S.; Lemos, Jose P. S.

2008-08-15

The action for a class of three-dimensional dilaton-gravity theories with a negative cosmological constant can be recast in a Brans-Dicke type action, with its free {omega} parameter. These theories have static spherically symmetric black holes. Those with well formulated asymptotics are studied through a Hamiltonian formalism, and their thermodynamical properties are found out. The theories studied are general relativity ({omega}{yields}{infinity}), a dimensionally reduced cylindrical four-dimensional general relativity theory ({omega}=0), and a theory representing a class of theories ({omega}=-3). The Hamiltonian formalism is set up in three dimensions through foliations on the right region of the Carter-Penrose diagram, with the bifurcationmore » 1-sphere as the left boundary, and anti-de Sitter infinity as the right boundary. The metric functions on the foliated hypersurfaces are the canonical coordinates. The Hamiltonian action is written, the Hamiltonian being a sum of constraints. One finds a new action which yields an unconstrained theory with one pair of canonical coordinates (M,P{sub M}), M being the mass parameter and P{sub M} its conjugate momenta The resulting Hamiltonian is a sum of boundary terms only. A quantization of the theory is performed. The Schroedinger evolution operator is constructed, the trace is taken, and the partition function of the canonical ensemble is obtained. The black hole entropies differ, in general, from the usual quarter of the horizon area due to the dilaton.« less

Equivariant Verlinde Formula from Fivebranes and Vortices

NASA Astrophysics Data System (ADS)

Gukov, Sergei; Pei, Du

2017-10-01

We study complex Chern-Simons theory on a Seifert manifold M 3 by embedding it into string theory. We show that complex Chern-Simons theory on M 3 is equivalent to a topologically twisted supersymmetric theory and its partition function can be naturally regularized by turning on a mass parameter. We find that the dimensional reduction of this theory to 2d gives the low energy dynamics of vortices in four-dimensional gauge theory, the fact apparently overlooked in the vortex literature. We also generalize the relations between (1) the Verlinde algebra, (2) quantum cohomology of the Grassmannian, (3) Chern-Simons theory on {Σ× S^1} and (4) index of a spin c Dirac operator on the moduli space of flat connections to a new set of relations between (1) the "equivariant Verlinde algebra" for a complex group, (2) the equivariant quantum K-theory of the vortex moduli space, (3) complex Chern-Simons theory on {Σ × S^1} and (4) the equivariant index of a spin c Dirac operator on the moduli space of Higgs bundles.

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.

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.

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.

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.

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.

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

Strings on complex multiplication tori and rational conformal field theory with matrix level

NASA Astrophysics Data System (ADS)

Nassar, Ali

Conformal invariance in two dimensions is a powerful symmetry. Two-dimensional quantum field theories which enjoy conformal invariance, i.e., conformal field theories (CFTs) are of great interest in both physics and mathematics. CFTs describe the dynamics of the world sheet in string theory where conformal symmetry arises as a remnant of reparametrization invariance of the world-sheet coordinates. In statistical mechanics, CFTs describe the critical points of second order phase transitions. On the mathematics side, conformal symmetry gives rise to infinite dimensional chiral algebras like the Virasoro algebra or extensions thereof. This gave rise to the study of vertex operator algebras (VOAs) which is an interesting branch of mathematics. Rational conformal theories are a simple class of CFTs characterized by a finite number of representations of an underlying chiral algebra. The chiral algebra leads to a set of Ward identities which gives a complete non-perturbative solution of the RCFT. Identifying the chiral algebra of an RCFT is a very important step in solving it. Particularly interesting RCFTs are the ones which arise from the compactification of string theory as sigma-models on a target manifold M. At generic values of the geometric moduli of M, the corresponding CFT is not rational. Rationality can arise at particular values of the moduli of M. At these special values of the moduli, the chiral algebra is extended. This interplay between the geometric picture and the algebraic description encoded in the chiral algebra makes CFTs/RCFTs a perfect link between physics and mathematics. It is always useful to find a geometric interpretation of a chiral algebra in terms of a sigma-model on some target manifold M. Then the next step is to figure out the conditions on the geometric moduli of M which gives a RCFT. In this thesis, we limit ourselves to the simplest class of string compactifications, i.e., strings on tori. As Gukov and Vafa proved, rationality selects the complex-multiplication tori. On the other hand, the study of the matrix-level affine algebra Um,K is motivated by conformal field theory and the fractional quantum Hall effect. Gannon completed the classification of U m,K modular-invariant partition functions. Here we connect the algebra U2,K to strings on 2-tori describable by rational conformal field theories. We point out that the rational conformal field theories describing strings on complex-multiplication tori have characters and partition functions identical to those of the matrix-level algebra Um,K. This connection makes obvious that the rational theories are dense in the moduli space of strings on Tm, and may prove useful in other ways.

AdS/CFT in string theory and M-theory

NASA Astrophysics Data System (ADS)

Gulotta, Daniel R.

The AdS/CFT correspondence is a powerful tool that can help shed light on the relationship between geometry and field theory. The first part of this thesis will focus on the construction of theories dual to Type IIB string theory on AdS5 × Y5, where Y5 is a toric Sasaki-Einstein manifold. This thesis will introduce a consistency condition called ``proper ordering'' and demonstrate that it is equivalent to several other previously known consistency conditions. It will then give an efficient algorithm that produces a consistent field theory for any toric Sasaki-Einstein Y5. The second part of this thesis will examine the large-N limit of the Kapustin-Willett-Yaakov matrix model. This model computes the S3 partition function for a CFT dual to M-theory on AdS4 × Y7. One of the main results will be a formula that relates the distribution of eigenvalues in the matrix model to the distribution of holomorphic operators on the cone over Y7. A variety of examples are given to support this formula.

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.

On the application of the partition of unity method for nonlocal response of low-dimensional structures

NASA Astrophysics Data System (ADS)

Natarajan, Sundararajan

2014-12-01

The main objectives of the paper are to (1) present an overview of nonlocal integral elasticity and Aifantis gradient elasticity theory and (2) discuss the application of partition of unity methods to study the response of low-dimensional structures. We present different choices of approximation functions for gradient elasticity, namely Lagrange intepolants, moving least-squares approximants and non-uniform rational B-splines. Next, we employ these approximation functions to study the response of nanobeams based on Euler-Bernoulli and Timoshenko theories as well as to study nanoplates based on first-order shear deformation theory. The response of nanobeams and nanoplates is studied using Eringen's nonlocal elasticity theory. The influence of the nonlocal parameter, the beam and the plate aspect ratio and the boundary conditions on the global response is numerically studied. The influence of a crack on the axial vibration and buckling characteristics of nanobeams is also numerically studied.

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.

Topological string, supersymmetric gauge theory and bps counting

NASA Astrophysics Data System (ADS)

Pan, Guang

In this thesis we study the Donaldson-Thomas theory on the local curve geometry, which arises in the context of geometric engineering of supersymmetric gauge theory from type IIA string compactification. The topological A-model amplitude gives the F-term interaction of the compactified theory. In particular, it is related to the instanton partition function via Nekrasov conjecture. We will introduce ADHM sheaves on curve, as an alternative description of local Donaldson-Thomas theory. We derive the wallcrossing of ADHM invariants and their refinements. We show that it is equivalent to the semi-primitive wallcrossing from supergravity, and the Kontsevich-Soibelman wallcrossing formula. As an application, we discuss the connection between ADHM moduli space with Hitchin system. In particular we give a recursive formula for the Poincare polynomial of Hitchin system in terms of instanton partition function, from refined wallcrossing. We also introduce higher rank generalization of Donaldson-Thomas invariant in the context of ADHM sheaves. We study their wallcrossing and discuss their physical interpretation via string duality.

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.

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

Hamiltonian thermodynamics of charged three-dimensional dilatonic black holes

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

Dias, Goncalo A. S.; Lemos, Jose P. S.; Centro Multidisciplinar de Astrofisica-CENTRA, Departamento de Fisica, Instituto Superior Tecnico-IST, Universidade Tecnica de Lisboa-UTL, Avenida Rovisco Pais 1, 1049-001 Lisboa

2008-10-15

The action for a class of three-dimensional dilaton-gravity theories, with an electromagnetic Maxwell field and a cosmological constant, can be recast in a Brans-Dicke-Maxwell type action, with its free {omega} parameter. For a negative cosmological constant, these theories have static, electrically charged, and spherically symmetric black hole solutions. Those theories with well formulated asymptotics are studied through a Hamiltonian formalism, and their thermodynamical properties are found out. The theories studied are general relativity ({omega}{yields}{+-}{infinity}), a dimensionally reduced cylindrical four-dimensional general relativity theory ({omega}=0), and a theory representing a class of theories ({omega}=-3), all with a Maxwell term. The Hamiltonian formalismmore » is set up in three dimensions through foliations on the right region of the Carter-Penrose diagram, with the bifurcation 1-sphere as the left boundary, and anti-de Sitter infinity as the right boundary. The metric functions on the foliated hypersurfaces and the radial component of the vector potential one-form are the canonical coordinates. The Hamiltonian action is written, the Hamiltonian being a sum of constraints. One finds a new action which yields an unconstrained theory with two pairs of canonical coordinates (M,P{sub M};Q,P{sub Q}), where M is the mass parameter, which for {omega}<-(3/2) and for {omega}={+-}{infinity} needs a careful renormalization, P{sub M} is the conjugate momenta of M, Q is the charge parameter, and P{sub Q} is its conjugate momentum. The resulting Hamiltonian is a sum of boundary terms only. A quantization of the theory is performed. The Schroedinger evolution operator is constructed, the trace is taken, and the partition function of the grand canonical ensemble is obtained, where the chemical potential is the scalar electric field {phi}. Like the uncharged cases studied previously, the charged black hole entropies differ, in general, from the usual quarter of the horizon area due to the dilaton.« less

On discrete field theory properties of the dimer and Ising models and their conformal field theory limits

NASA Astrophysics Data System (ADS)

Kriz, Igor; Loebl, Martin; Somberg, Petr

2013-05-01

We study various mathematical aspects of discrete models on graphs, specifically the Dimer and the Ising models. We focus on proving gluing formulas for individual summands of the partition function. We also obtain partial results regarding conjectured limits realized by fermions in rational conformal field theories.

Wilson loops and chiral correlators on squashed spheres

NASA Astrophysics Data System (ADS)

Fucito, F.; Morales, J. F.; Poghossian, R.

2015-11-01

We study chiral deformations of N=2 and N=4 supersymmetric gauge theories obtained by turning on τ J tr Φ J interactions with Φ the N=2 superfield. Using localization, we compute the deformed gauge theory partition function Z(overrightarrow{τ}|q) and the expectation value of circular Wilson loops W on a squashed four-sphere. In the case of the deformed {N}=4 theory, exact formulas for Z and W are derived in terms of an underlying U( N) interacting matrix model replacing the free Gaussian model describing the {N}=4 theory. Using the AGT correspondence, the τ J -deformations are related to the insertions of commuting integrals of motion in the four-point CFT correlator and chiral correlators are expressed as τ-derivatives of the gauge theory partition function on a finite Ω-background. In the so called Nekrasov-Shatashvili limit, the entire ring of chiral relations is extracted from the ɛ-deformed Seiberg-Witten curve. As a byproduct of our analysis we show that SU(2) gauge theories on rational Ω-backgrounds are dual to CFT minimal models.

Acid-catalyzed condensed-phase reactions of limonene and terpineol and their impacts on gas-to-particle partitioning in the formation of organic aerosols.

PubMed

Li, Yong Jie; Cheong, Gema Y L; Lau, Arthur P S; Chan, Chak K

2010-07-15

We investigated the condensed-phase reactions of biogenic VOCs with C double bond C bonds (limonene, C(10)H(16), and terpineol, C(10)H(18)O) catalyzed by sulfuric acid by both bulk solution (BS) experiments and gas-particle (GP) experiments using a flow cell reactor. Product analysis by gas chromatography-mass spectrometry (GC-MS) showed that cationic polymerization led to dimeric and trimeric product formation under conditions of relative humidity (RH) <20% (in the GP experiments) and a sulfuric acid concentration of 57.8 wt % (in the BS experiments), while hydration occurred under conditions of RH > 20% (in the GP experiments) and sulfuric acid concentrations of 46.3 wt % or lower (in the BS experiments). Apparent partitioning coefficients (K(p,rxn)) were estimated from the GP experiments by including the reaction products. Only under extremely low RH conditions (RH < 5%) did the values of K(p,rxn) ( approximately 5 x 10(-6) m(3)/microg for limonene and approximately 2 x 10(-5) m(3)/microg for terpineol) substantially exceed the physical partitioning coefficients (K(p) = 6.5 x 10(-8) m(3)/microg for limonene and =2.3 x 10(-6) m(3)/microg for terpineol) derived from the absorptive partitioning theory. At RH higher than 5%, the apparent partitioning coefficients (K(p,rxn)) of both limonene and terpineol were in the same order of magnitude as the K(p) values derived from the absorptive partitioning theory. Compared with other conditions including VOC concentration and degree of neutralization (by ammonium) of acidic particles, RH is a critical parameter that influences both the reaction mechanisms and the uptake ability (K(p,rxn) values) of these processes. The finding suggests that RH needs to be considered when taking the effects of acid-catalyzed reactions into account in estimating organic aerosol formation from C double bond C containing VOCs.

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).

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

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.

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.

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.

Critical Casimir force scaling functions of the two-dimensional Ising model at finite aspect ratios

NASA Astrophysics Data System (ADS)

Hobrecht, Hendrik; Hucht, Alfred

2017-02-01

We present a systematic method to calculate the universal scaling functions for the critical Casimir force and the according potential of the two-dimensional Ising model with various boundary conditions. Therefore we start with the dimer representation of the corresponding partition function Z on an L× M square lattice, wrapped around a torus with aspect ratio ρ =L/M . By assuming periodic boundary conditions and translational invariance in at least one direction, we systematically reduce the problem to a 2× 2 transfer matrix representation. For the torus we first reproduce the results by Kaufman and then give a detailed calculation of the scaling functions. Afterwards we present the calculation for the cylinder with open boundary conditions. All scaling functions are given in form of combinations of infinite products and integrals. Our results reproduce the known scaling functions in the limit of thin films ρ \\to 0 . Additionally, for the cylinder at criticality our results confirm the predictions from conformal field theory.

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.

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.

Analysis of correlation functions in Toda theory and the Alday-Gaiotto-Tachikawa-Wyllard relation for SU(3) quiver

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

Kanno, Shoichi; Matsuo, Yutaka; Shiba, Shotaro

We give some evidences of the Alday-Gaiotto-Tachikawa-Wyllard relation between SU(3) quiver gauge theories and A{sub 2} Toda theory. In particular, we derive the explicit form of 5-point correlation functions in the lower orders and confirm the agreement with Nekrasov's partition function for SU(3)xSU(3) quiver gauge theory. The algorithm to derive the correlation functions can be applied to a general n-point function in A{sub 2} Toda theory, which will be useful to establish the relation for more generic quivers. Partial analysis is also given for the SU(3)xSU(2) case, and we comment on some technical issues that need clarification before establishing themore » relation.« less

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.

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

Theory of Partitioning of Disease Prevalence and Mortality in Observational Data

PubMed Central

Akushevich, I.; Yashkin, A.; Kravchenko, J.; Fang, F.; Arbeev, K.; Sloan, F.; Yashin, AI

2017-01-01

In this study, we present a new theory of partitioning of disease prevalence and incidence-based mortality and demonstrate how this theory practically works for analyses of Medicare data. In the theory, the prevalence of a disease and incidence-based mortality are modeled in terms of disease incidence and survival after diagnosis supplemented by information on disease prevalence at the initial age and year available in a dataset. Partitioning of the trends of prevalence and mortality is calculated with minimal assumptions. The resulting expressions for the components of the trends are given by continuous functions of data. The estimator is consistent and stable. The developed methodology is applied for data on type 2 diabetes using individual records from a nationally representative 5% sample of Medicare beneficiaries age 65+. Numerical estimates show excellent concordance between empirical estimates and theoretical predictions. Evaluated partitioning model showed that both prevalence and mortality increase with time. The primary driving factors of the observed prevalence increase are improved survival and increased prevalence at age 65. The increase in diabetes-related mortality is driven by increased prevalence and unobserved trends in time-periods and age-groups outside of the range of the data used in the study. Finally, the properties of the new estimator, possible statistical and systematical uncertainties, and future practical applications of this methodology in epidemiology, demography, public health and health forecasting are discussed. PMID:28130147

M-theoretic derivations of 4d-2d dualities: from a geometric Langlands duality for surfaces, to the AGT correspondence, to integrable systems

NASA Astrophysics Data System (ADS)

Tan, Meng-Chwan

2013-07-01

In part I, we extend our analysis in [arXiv:0807.1107], and show that a mathematically conjectured geometric Langlands duality for complex surfaces in [1], and its generalizations — which relate some cohomology of the moduli space of certain ("ramified") G-instantons to the integrable representations of the Langlands dual of certain affine (sub) G-algebras, where G is any compact Lie group — can be derived, purely physically, from the principle that the spacetime BPS spectra of string-dual M-theory compactifications ought to be equivalent. In part II, to the setup in part I, we introduce Omega-deformation via fluxbranes and add half-BPS boundary defects via M9-branes, and show that the celebrated AGT correspondence in [2, 3], and its generalizations — which essentially relate, among other things, some equivariant cohomology of the moduli space of certain ("ramified") G-instantons to the integrable representations of the Langlands dual of certain affine -algebras — can likewise be derived from the principle that the spacetime BPS spectra of string-dual M-theory compactifications ought to be equivalent. In part III, we consider various limits of our setup in part II, and connect our story to chiral fermions and integrable systems. Among other things, we derive the NekrasovOkounkov conjecture in [4] — which relates the topological string limit of the dual Nekrasov partition function for pure G to the integrable representations of the Langlands dual of an affine G-algebra — and also demonstrate that the Nekrasov-Shatashvili limit of the "fullyramified" Nekrasov instanton partition function for pure G is a simultaneous eigenfunction of the quantum Toda Hamiltonians associated with the Langlands dual of an affine G-algebra. Via the case with matter, we also make contact with Hitchin systems and the "ramified" geometric Langlands correspondence for curves.

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)

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.

Computer calculation of Witten's 3-manifold invariant

NASA Astrophysics Data System (ADS)

Freed, Daniel S.; Gompf, Robert E.

1991-10-01

Witten's 2+1 dimensional Chern-Simons theory is exactly solvable. We compute the partition function, a topological invariant of 3-manifolds, on generalized Seifert spaces. Thus we test the path integral using the theory of 3-manifolds. In particular, we compare the exact solution with the asymptotic formula predicted by perturbation theory. We conclude that this path integral works as advertised and gives an effective topological invariant.

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.

Mayer-cluster expansion of instanton partition functions and thermodynamic bethe ansatz

NASA Astrophysics Data System (ADS)

Meneghelli, Carlo; Yang, Gang

2014-05-01

In [19] Nekrasov and Shatashvili pointed out that the = 2 instanton partition function in a special limit of the Ω-deformation parameters is characterized by certain thermodynamic Bethe ansatz (TBA) like equations. In this work we present an explicit derivation of this fact as well as generalizations to quiver gauge theories. To do so we combine various techniques like the iterated Mayer expansion, the method of expansion by regions, and the path integral tricks for non-perturbative summation. The TBA equations derived entirely within gauge theory have been proposed to encode the spectrum of a large class of quantum integrable systems. We hope that the derivation presented in this paper elucidates further this completely new point of view on the origin, as well as on the structure, of TBA equations in integrable models.

Theory of partitioning of disease prevalence and mortality in observational data.

PubMed

Akushevich, I; Yashkin, A P; Kravchenko, J; Fang, F; Arbeev, K; Sloan, F; Yashin, A I

2017-04-01

In this study, we present a new theory of partitioning of disease prevalence and incidence-based mortality and demonstrate how this theory practically works for analyses of Medicare data. In the theory, the prevalence of a disease and incidence-based mortality are modeled in terms of disease incidence and survival after diagnosis supplemented by information on disease prevalence at the initial age and year available in a dataset. Partitioning of the trends of prevalence and mortality is calculated with minimal assumptions. The resulting expressions for the components of the trends are given by continuous functions of data. The estimator is consistent and stable. The developed methodology is applied for data on type 2 diabetes using individual records from a nationally representative 5% sample of Medicare beneficiaries age 65+. Numerical estimates show excellent concordance between empirical estimates and theoretical predictions. Evaluated partitioning model showed that both prevalence and mortality increase with time. The primary driving factors of the observed prevalence increase are improved survival and increased prevalence at age 65. The increase in diabetes-related mortality is driven by increased prevalence and unobserved trends in time-periods and age-groups outside of the range of the data used in the study. Finally, the properties of the new estimator, possible statistical and systematical uncertainties, and future practical applications of this methodology in epidemiology, demography, public health and health forecasting are discussed. Copyright © 2017 Elsevier Inc. All rights reserved.

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.

Biofuel combustion. Energetics and kinetics of hydrogen abstraction from carbon-1 in n-butanol by the hydroperoxyl radical calculated by coupled cluster and density functional theories and multistructural variational transition-state theory with multidimensional tunneling.

PubMed

Alecu, I M; Zheng, Jingjing; Papajak, Ewa; Yu, Tao; Truhlar, Donald G

2012-12-20

Multistructural canonical variational transition-state theory with small-curvature multidimensional tunneling (MS-CVT/SCT) is employed to calculate thermal rate constants for hydrogen-atom abstraction from carbon-1 of n-butanol by the hydroperoxyl radical over the temperature range 250-2000 K. The M08-SO hybrid meta-GGA density functional was validated against CCSD(T)-F12a explicitly correlated wave function calculations with the jul-cc-pVTZ basis set. It was then used to compute the properties of all stationary points and the energies and Hessians of a few nonstationary points along the reaction path, which were then used to generate a potential energy surface by the multiconfiguration Shepard interpolation (MCSI) method. The internal rotations in the transition state for this reaction (like those in the reactant alcohol) are strongly coupled to each other and generate multiple stable conformations, which make important contributions to the partition functions. It is shown that neglecting to account for the multiple-structure effects and torsional potential anharmonicity effects that arise from the torsional modes would lead to order-of-magnitude errors in the calculated rate constants at temperatures of interest in combustion.

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.

On Painlevé/gauge theory correspondence

NASA Astrophysics Data System (ADS)

Bonelli, Giulio; Lisovyy, Oleg; Maruyoshi, Kazunobu; Sciarappa, Antonio; Tanzini, Alessandro

2017-12-01

We elucidate the relation between Painlevé equations and four-dimensional rank one N = 2 theories by identifying the connection associated with Painlevé isomonodromic problems with the oper limit of the flat connection of the Hitchin system associated with gauge theories and by studying the corresponding renormalization group flow. Based on this correspondence, we provide long-distance expansions at various canonical rays for all Painlevé τ -functions in terms of magnetic and dyonic Nekrasov partition functions for N = 2 SQCD and Argyres-Douglas theories at self-dual Omega background ɛ _1 + ɛ _2 = 0 or equivalently in terms of c=1 irregular conformal blocks.

On a modification method of Lefschetz thimbles

NASA Astrophysics Data System (ADS)

Tsutsui, Shoichiro; Doi, Takahiro M.

2018-03-01

The QCD at finite density is not well understood yet, where standard Monte Carlo simulation suffers from the sign problem. In order to overcome the sign problem, the method of Lefschetz thimble has been explored. Basically, the original sign problem can be less severe in a complexified theory due to the constancy of the imaginary part of an action on each thimble. However, global phase factors assigned on each thimble still remain. Their interference is not negligible in a situation where a large number of thimbles contribute to the partition function, and this could also lead to a sign problem. In this study, we propose a method to resolve this problem by modifying the structure of Lefschetz thimbles such that only a single thimble is relevant to the partition function. It can be shown that observables measured in the original and modified theories are connected by a simple identity. We exemplify that our method works well in a toy model.

Localization of Gauge Theory on a Four-Sphere and Supersymmetric Wilson Loops

NASA Astrophysics Data System (ADS)

Pestun, Vasily

2012-07-01

We prove conjecture due to Erickson-Semenoff-Zarembo and Drukker-Gross which relates supersymmetric circular Wilson loop operators in the {N=4} supersymmetric Yang-Mills theory with a Gaussian matrix model. We also compute the partition function and give a new matrix model formula for the expectation value of a supersymmetric circular Wilson loop operator for the pure {N=2} and the {N=2^*} supersymmetric Yang-Mills theory on a four-sphere. A four-dimensional {N=2} superconformal gauge theory is treated similarly.

Z/sub n/ Baxter model: Critical behavior

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

Tracy, C.A.

1986-07-01

The Z/sub n/ Baxter Model is an exactly solvable lattice model in the special case of the Belavin parametrization. We calculate the critical behavior of Prob/sub n/ (q = w/sup k/) using techniques developed in number theory in the study of the congruence properties of p(m), the number of unrestricted partitions of an integer m.

Partition function of free conformal fields in 3-plet representation

NASA Astrophysics Data System (ADS)

Beccaria, Matteo; Tseytlin, Arkady A.

2017-05-01

Simplest examples of AdS/CFT duality correspond to free CFTs in d dimensions with fields in vector or adjoint representation of an internal symmetry group dual in the large N limit to a theory of massless or massless plus massive higher spins in AdS d+1. One may also study generalizations when conformal fields belong to higher dimensional representations, i.e. carry more than two internal symmetry indices. Here we consider the case of the 3-fundamental ("3-plet") representation. One motivation is a conjectured connection to multiple M5-brane theory: heuristic arguments suggest that it may be related to an (interacting) CFT of 6d (2,0) tensor multiplets in 3-plet representation of large N symmetry group that has an AdS7 dual. We compute the singlet partition function Z on S 1 × S d-1 for a free field in 3-plet representation of U( N) and analyse its novel large N behaviour. The large N limit of the low temperature expansion of Z which is convergent in the vector and adjoint cases here is only asymptotic, reflecting the much faster growth of the number of singlet operators with dimension, indicating a phase transition at very low temperature. Indeed, while the critical temperatures in the vector ( T c ˜ N γ , γ > 0) and adjoint ( T c ˜ 1) cases are finite, we find that in the 3-plet case T c ˜ (log N)-1, i.e. it approaches zero at large N. We discuss some details of large N solution for the eigenvalue distribution. Similar conclusions apply to higher p-plet representations of U( N) or O( N) and also to the free p-tensor theories invariant under [U( N)] p or [ O( N)] p with p ≥ 3.

Crystal Melting and Wall Crossing Phenomena

NASA Astrophysics Data System (ADS)

Yamazaki, Masahito

This paper summarizes recent developments in the theory of Bogomol'nyi-Prasad-Sommerfield (BPS) state counting and the wall crossing phenomena, emphasizing in particular the role of the statistical mechanical model of crystal melting. This paper is divided into two parts, which are closely related to each other. In the first part, we discuss the statistical mechanical model of crystal melting counting BPS states. Each of the BPS states contributing to the BPS index is in one-to-one correspondence with a configuration of a molten crystal, and the statistical partition function of the melting crystal gives the BPS partition function. We also show that smooth geometry of the Calabi-Yau manifold emerges in the thermodynamic limit of the crystal. This suggests a remarkable interpretation that an atom in the crystal is a discretization of the classical geometry, giving an important clue as such to the geometry at the Planck scale. In the second part, we discuss the wall crossing phenomena. Wall crossing phenomena states that the BPS index depends on the value of the moduli of the Calabi-Yau manifold, and jumps along real codimension one subspaces in the moduli space. We show that by using type IIA/M-theory duality, we can provide a simple and an intuitive derivation of the wall crossing phenomena, furthermore clarifying the connection with the topological string theory. This derivation is consistent with another derivation from the wall crossing formula, motivated by multicentered BPS extremal black holes. We also explain the representation of the wall crossing phenomena in terms of crystal melting, and the generalization of the counting problem and the wall crossing to the open BPS invariants.

Fivebranes and 3-manifold homology

NASA Astrophysics Data System (ADS)

Gukov, Sergei; Putrov, Pavel; Vafa, Cumrun

2017-07-01

Motivated by physical constructions of homological knot invariants, we study their analogs for closed 3-manifolds. We show that fivebrane compactifications provide a universal description of various old and new homological invariants of 3-manifolds. In terms of 3d/3d correspondence, such invariants are given by the Q-cohomology of the Hilbert space of partially topologically twisted 3d N=2 theory T[ M 3] on a Riemann surface with defects. We demonstrate this by concrete and explicit calculations in the case of monopole/Heegaard Floer homology and a 3-manifold analog of Khovanov-Rozansky link homology. The latter gives a categorification of Chern-Simons partition function. Some of the new key elements include the explicit form of the S-transform and a novel connection between categorification and a previously mysterious role of Eichler integrals in Chern-Simons theory.

Staggered chiral random matrix theory

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

Osborn, James C.

2011-02-01

We present a random matrix theory for the staggered lattice QCD Dirac operator. The staggered random matrix theory is equivalent to the zero-momentum limit of the staggered chiral Lagrangian and includes all taste breaking terms at their leading order. This is an extension of previous work which only included some of the taste breaking terms. We will also present some results for the taste breaking contributions to the partition function and the Dirac eigenvalues.

"Lagrangian" for a Non-Lagrangian Field Theory with N=2 Supersymmetry.

PubMed

Gadde, Abhijit; Razamat, Shlomo S; Willett, Brian

2015-10-23

We suggest that at least some of the strongly coupled N=2 quantum field theories in 4D can have a nonconformal N=1 Lagrangian description flowing to them at low energies. In particular, we construct such a description for the N=2 rank one superconformal field theory with E(6) flavor symmetry, for which a Lagrangian description was previously unavailable. We utilize this description to compute several supersymmetric partition functions.

Predicting Salt Permeability Coefficients in Highly Swollen, Highly Charged Ion Exchange Membranes.

PubMed

Kamcev, Jovan; Paul, Donald R; Manning, Gerald S; Freeman, Benny D

2017-02-01

This study presents a framework for predicting salt permeability coefficients in ion exchange membranes in contact with an aqueous salt solution. The model, based on the solution-diffusion mechanism, was tested using experimental salt permeability data for a series of commercial ion exchange membranes. Equilibrium salt partition coefficients were calculated using a thermodynamic framework (i.e., Donnan theory), incorporating Manning's counterion condensation theory to calculate ion activity coefficients in the membrane phase and the Pitzer model to calculate ion activity coefficients in the solution phase. The model predicted NaCl partition coefficients in a cation exchange membrane and two anion exchange membranes, as well as MgCl 2 partition coefficients in a cation exchange membrane, remarkably well at higher external salt concentrations (>0.1 M) and reasonably well at lower external salt concentrations (<0.1 M) with no adjustable parameters. Membrane ion diffusion coefficients were calculated using a combination of the Mackie and Meares model, which assumes ion diffusion in water-swollen polymers is affected by a tortuosity factor, and a model developed by Manning to account for electrostatic effects. Agreement between experimental and predicted salt diffusion coefficients was good with no adjustable parameters. Calculated salt partition and diffusion coefficients were combined within the framework of the solution-diffusion model to predict salt permeability coefficients. Agreement between model and experimental data was remarkably good. Additionally, a simplified version of the model was used to elucidate connections between membrane structure (e.g., fixed charge group concentration) and salt transport properties.

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.

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

Dualities and Curved Space Partition Functions of Supersymmetric Theories

NASA Astrophysics Data System (ADS)

Agarwal, Prarit

In this dissertation we discuss some conjectured dualities in supersymmetric field theories and provide non-trivial checks for these conjectures. A quick review of supersymmetry and related topics is provided in chapter 1. In chapter 2, we develop a method to identify the so called BPS states in the Hilbert space of a supersymmetric field theory (that preserves at least two real supercharges) on a generic curved space. As an application we obtain the superconformal index (SCI) of 4d theories. The large N SCI of quiver gauge theories has been previously noticed to factorize over the set of extremal BPS mesonic operators. In chapter 3, we reformulate this factorization in terms of the zigzag paths in the dimer model associated to the quiver and extend the factorization theorem of the index to include theories obtained from D-branes probing orbifold singularities. In chapter 4, we consider the dualities in two classes of 3 dimensional theories. The first class consist of dualities of certain necklace type Chern-Simons (CS) quiver gauge theories. A non trivial check of these dualities is provided by matching their squashed sphere partition functions. The second class consists of theories whose duals are described by a collection of free fields. In such cases, due to mixing between the superconformal R-symmetry and accidental symmetries, the matching of electric and magnetic partition functions is not straightforward. We provide a prescription to rectify this mismatch. In chapter 5, we consider some the N = 1 4d theories with orthogonal and symplectic gauge groups, arising from N = 1 preserving reduction of 6d theories on a Riemann surface. This construction allows us to dual descriptions of 4d theories. Some of the dual frames have no known Lagrangian description. We check the dualities by computing the anomaly coefficients and the superconformal indices. We also give a prescription to write the index of the theory obtained by reduction of 6d theories on a three punctured sphere with Z2 and Z3 twist lines and verify that it exhibits the conjectured symmetry enhancement from G2 x U Sp(6) to E 7. In chapter 6, we continue our study of 4d theories obtained from reduction of 6d theories. We introduce a new type of object that we call the 'Fan' and show how to construct new N = 1 superconformal theories using the Fan. In chapter 7, we demonstrate the existence of an infinite number of theories that are either dual to or exhibit a cascade of RG flows down to the SU(N) SQCD with four flavors and a quartic superpotential.

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.

PubMed

Bao, Junwei Lucas; Odoh, Samuel O; Gagliardi, Laura; Truhlar, Donald G

2017-02-14

We study the performance of multiconfiguration pair-density functional theory (MC-PDFT) and multireference perturbation theory for the computation of the bond dissociation energies in 12 transition-metal-containing diatomic molecules and three small transition-metal-containing polyatomic molecules and in two transition-metal dimers. The first step is a multiconfiguration self-consistent-field calculation, for which two choices must be made: (i) the active space and (ii) its partition into subspaces, if the generalized active space formulation is used. In the present work, the active space is chosen systematically by using three correlated-participating-orbitals (CPO) schemes, and the partition is chosen by using the separated-pair (SP) approximation. Our calculations show that MC-PDFT generally has similar accuracy to CASPT2, and the active-space dependence of MC-PDFT is not very great for transition-metal-ligand bond dissociation energies. We also find that the SP approximation works very well, and in particular SP with the fully translated BLYP functional SP-ftBLYP is more accurate than CASPT2. SP greatly reduces the number of configuration state functions relative to CASSCF. For the cases of FeO and NiO with extended-CPO active space, for which complete active space calculations are unaffordable, SP calculations are not only affordable but also of satisfactory accuracy. All of the MC-PDFT results are significantly better than the corresponding results with broken-symmetry spin-unrestricted Kohn-Sham density functional theory. Finally we test a perturbation theory method based on the SP reference and find that it performs slightly worse than CASPT2 calculations, and for most cases of the nominal-CPO active space, the approximate SP perturbation theory calculations are less accurate than the much less expensive SP-PDFT calculations.

Children's Judgements concerning "Easy" Partitioning. Tasks as Related to a Theory of Partitioning.

ERIC Educational Resources Information Center

Pothier, Yvonne; Sawada, Daiyo

By varying task conditions and constraints on subjects, this study attempted to extend and refine a developmental theory of partitioning as a foundational process undergirding children's construction of a rational number. Subjects were 31 preponderantly higher-grade pupils enrolled at an elementary school in Nova Scotia, Canada. Two tasks were…

Fivebranes and 3-manifold homology

DOE PAGES

Gukov, Sergei; Putrov, Pavel; Vafa, Cumrun

2017-07-14

Motivated by physical constructions of homological knot invariants, we study their analogs for closed 3-manifolds. We show that vebrane compacti cations provide a universal description of various old and new homological invariants of 3-manifolds. In terms of 3d/3d correspondence, such invariants are given by the Q-cohomology of the Hilbert space of partially topologically twisted 3d N = 2 theory T[M 3] on a Riemann surface with defects. We demonstrate this by concrete and explicit calculations in the case of monopole/Heegaard Floer homology and a 3-manifold analog of Khovanov-Rozansky link homology. The latter gives a categori cation of Chern-Simons partition function.more » Finally, some of the new key elements include the explicit form of the S-transform and a novel connection between categori cation and a previously mysterious role of Eichler integrals in Chern-Simons theory.« less

Cluster-enriched Yang-Baxter equation from SUSY gauge theories

NASA Astrophysics Data System (ADS)

Yamazaki, Masahito

2018-04-01

We propose a new generalization of the Yang-Baxter equation, where the R-matrix depends on cluster y-variables in addition to the spectral parameters. We point out that we can construct solutions to this new equation from the recently found correspondence between Yang-Baxter equations and supersymmetric gauge theories. The S^2 partition function of a certain 2d N=(2,2) quiver gauge theory gives an R-matrix, whereas its FI parameters can be identified with the cluster y-variables.

Nekrasov and Argyres-Douglas theories in spherical Hecke algebra representation

NASA Astrophysics Data System (ADS)

Rim, Chaiho; Zhang, Hong

2017-06-01

AGT conjecture connects Nekrasov instanton partition function of 4D quiver gauge theory with 2D Liouville conformal blocks. We re-investigate this connection using the central extension of spherical Hecke algebra in q-coordinate representation, q being the instanton expansion parameter. Based on AFLT basis together with intertwiners we construct gauge conformal state and demonstrate its equivalence to the Liouville conformal state, with careful attention to the proper scaling behavior of the state. Using the colliding limit of regular states, we obtain the formal expression of irregular conformal states corresponding to Argyres-Douglas theory, which involves summation of functions over Young diagrams.

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.

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)

Derivation of the chemical-equilibrium rate coefficient using scattering theory

NASA Technical Reports Server (NTRS)

Mickens, R. E.

1977-01-01

Scattering theory is applied to derive the equilibrium rate coefficient for a general homogeneous chemical reaction involving ideal gases. The reaction rate is expressed in terms of the product of a number of normalized momentum distribution functions, the product of the number of molecules with a given internal energy state, and the spin-averaged T-matrix elements. An expression for momentum distribution at equilibrium for an arbitrary molecule is presented, and the number of molecules with a given internal-energy state is represented by an expression which includes the 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.

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.

2D CFT partition functions at late times

NASA Astrophysics Data System (ADS)

Dyer, Ethan; Gur-Ari, Guy

2017-08-01

We consider the late time behavior of the analytically continued partition function Z( β + it) Z( β - it) in holographic 2 d CFTs. This is a probe of information loss in such theories and in their holographic duals. We show that each Virasoro character decays in time, and so information is not restored at the level of individual characters. We identify a universal decaying contribution at late times, and conjecture that it describes the behavior of generic chaotic 2 d CFTs out to times that are exponentially large in the central charge. It was recently suggested that at sufficiently late times one expects a crossover to random matrix behavior. We estimate an upper bound on the crossover time, which suggests that the decay is followed by a parametrically long period of late time growth. Finally, we discuss gravitationally-motivated integrable theories and show how information is restored at late times by a series of characters. This hints at a possible bulk mechanism, where information is restored by an infinite sum over non-perturbative saddles.

An A{sub r} threesome: Matrix models, 2d conformal field theories, and 4dN=2 gauge theories

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

Schiappa, Ricardo; Wyllard, Niclas

We explore the connections between three classes of theories: A{sub r} quiver matrix models, d=2 conformal A{sub r} Toda field theories, and d=4N=2 supersymmetric conformal A{sub r} quiver gauge theories. In particular, we analyze the quiver matrix models recently introduced by Dijkgraaf and Vafa (unpublished) and make detailed comparisons with the corresponding quantities in the Toda field theories and the N=2 quiver gauge theories. We also make a speculative proposal for how the matrix models should be modified in order for them to reproduce the instanton partition functions in quiver gauge theories in five dimensions.

Quasimodular instanton partition function and the elliptic solution of Korteweg-de Vries equations

NASA Astrophysics Data System (ADS)

He, Wei

2015-02-01

The Gauge/Bethe correspondence relates Omega-deformed N = 2 supersymmetric gauge theories to some quantum integrable models, in simple cases the integrable models can be treated as solvable quantum mechanics models. For SU(2) gauge theory with an adjoint matter, or with 4 fundamental matters, the potential of corresponding quantum model is the elliptic function. If the mass of matter takes special value then the potential is an elliptic solution of KdV hierarchy. We show that the deformed prepotential of gauge theory can be obtained from the average densities of conserved charges of the classical KdV solution, the UV gauge coupling dependence is assembled into the Eisenstein series. The gauge theory with adjoint mass is taken as the example.

The How and Why of Chemical Reactions

ERIC Educational Resources Information Center

Schubert, Leo

1970-01-01

Presents a discussion of some of the fundamental concepts in thermodynamics and quantum mechanics including entropy, enthalpy, free energy, the partition function, chemical kinetics, transition state theory, the making and breaking of chemical bonds, electronegativity, ion sizes, intermolecular energies and of their role in explaining the nature…

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.

N = 1 supersymmetric indices and the four-dimensional A-model

NASA Astrophysics Data System (ADS)

Closset, Cyril; Kim, Heeyeon; Willett, Brian

2017-08-01

We compute the supersymmetric partition function of N = 1 supersymmetric gauge theories with an R-symmetry on M_4\\cong M_{g,p}× {S}^1 , a principal elliptic fiber bundle of degree p over a genus- g Riemann surface, Σ g . Equivalently, we compute the generalized supersymmetric index I_{M}{_{g,p}, with the supersymmetric three-manifold M_{g,p} as the spatial slice. The ordinary N = 1 supersymmetric index on the round three-sphere is recovered as a special case. We approach this computation from the point of view of a topological A-model for the abelianized gauge fields on the base Σ g . This A-model — or A-twisted two-dimensional N = (2 , 2) gauge theory — encodes all the information about the generalized indices, which are viewed as expectations values of some canonically-defined surface defects wrapped on T 2 inside Σ g × T 2. Being defined by compactification on the torus, the A-model also enjoys natural modular properties, governed by the four-dimensional 't Hooft anomalies. As an application of our results, we provide new tests of Seiberg duality. We also present a new evaluation formula for the three-sphere index as a sum over two-dimensional vacua.

Mode entanglement of Gaussian fermionic states

NASA Astrophysics Data System (ADS)

Spee, C.; Schwaiger, K.; Giedke, G.; Kraus, B.

2018-04-01

We investigate the entanglement of n -mode n -partite Gaussian fermionic states (GFS). First, we identify a reasonable definition of separability for GFS and derive a standard form for mixed states, to which any state can be mapped via Gaussian local unitaries (GLU). As the standard form is unique, two GFS are equivalent under GLU if and only if their standard forms coincide. Then, we investigate the important class of local operations assisted by classical communication (LOCC). These are central in entanglement theory as they allow one to partially order the entanglement contained in states. We show, however, that there are no nontrivial Gaussian LOCC (GLOCC) among pure n -partite (fully entangled) states. That is, any such GLOCC transformation can also be accomplished via GLU. To obtain further insight into the entanglement properties of such GFS, we investigate the richer class of Gaussian stochastic local operations assisted by classical communication (SLOCC). We characterize Gaussian SLOCC classes of pure n -mode n -partite states and derive them explicitly for few-mode states. Furthermore, we consider certain fermionic LOCC and show how to identify the maximally entangled set of pure n -mode n -partite GFS, i.e., the minimal set of states having the property that any other state can be obtained from one state inside this set via fermionic LOCC. We generalize these findings also to the pure m -mode n -partite (for m >n ) case.

The multi-reference retaining the excitation degree perturbation theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach

NASA Astrophysics Data System (ADS)

Fink, Reinhold F.

2009-02-01

The retaining the excitation degree (RE) partitioning [R.F. Fink, Chem. Phys. Lett. 428 (2006) 461(20 September)] is reformulated and applied to multi-reference cases with complete active space (CAS) reference wave functions. The generalised van Vleck perturbation theory is employed to set up the perturbation equations. It is demonstrated that this leads to a consistent and well defined theory which fulfils all important criteria of a generally applicable ab initio method: The theory is proven numerically and analytically to be size-consistent and invariant with respect to unitary orbital transformations within the inactive, active and virtual orbital spaces. In contrast to most previously proposed multi-reference perturbation theories the necessary condition for a proper perturbation theory to fulfil the zeroth order perturbation equation is exactly satisfied with the RE partitioning itself without additional projectors on configurational spaces. The theory is applied to several excited states of the benchmark systems CH2 , SiH2 , and NH2 , as well as to the lowest states of the carbon, nitrogen and oxygen atoms. In all cases comparisons are made with full configuration interaction results. The multi-reference (MR)-RE method is shown to provide very rapidly converging perturbation series. Energy differences between states of similar configurations converge even faster.

Partitioning of 14C-labeled photosynthate to allelochemicals and primary metabolites in source and sink leaves of aspen: evidence for secondary metabolite turnover

Treesearch

Karl W. Kleiner; Kenneth F. Raffa; Richard E. Dickson

1999-01-01

Theories on allelochemical concentrations in plants are often based upon the relative carbon costs and benefits of multiple metabolic fractions. Tests of these theories often rely on measuring metabolite concentrations, but frequently overlook priorities in carbon partitioning. We conducted a pulse-labeling experiment to follow the partitioning of 14...

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.

Entanglement, replicas, and Thetas

NASA Astrophysics Data System (ADS)

Mukhi, Sunil; Murthy, Sameer; Wu, Jie-Qiang

2018-01-01

We compute the single-interval Rényi entropy (replica partition function) for free fermions in 1+1d at finite temperature and finite spatial size by two methods: (i) using the higher-genus partition function on the replica Riemann surface, and (ii) using twist operators on the torus. We compare the two answers for a restricted set of spin structures, leading to a non-trivial proposed equivalence between higher-genus Siegel Θ-functions and Jacobi θ-functions. We exhibit this proposal and provide substantial evidence for it. The resulting expressions can be elegantly written in terms of Jacobi forms. Thereafter we argue that the correct Rényi entropy for modular-invariant free-fermion theories, such as the Ising model and the Dirac CFT, is given by the higher-genus computation summed over all spin structures. The result satisfies the physical checks of modular covariance, the thermal entropy relation, and Bose-Fermi equivalence.

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).

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.

Understanding the magnitude dependence of PGA and PGV in NGA-West 2 data

USGS Publications Warehouse

Baltay, Annemarie S.; Hanks, Thomas C.

2014-01-01

The Next Generation Attenuation‐West 2 (NGA‐West 2) 2014 ground‐motion prediction equations (GMPEs) model ground motions as a function of magnitude and distance, using empirically derived coefficients (e.g., Bozorgniaet al., 2014); as such, these GMPEs do not clearly employ earthquake source parameters beyond moment magnitude (M) and focal mechanism. To better understand the magnitude‐dependent trends in the GMPEs, we build a comprehensive earthquake source‐based model to explain the magnitude dependence of peak ground acceleration and peak ground velocity in the NGA‐West 2 ground‐motion databases and GMPEs. Our model employs existing models (Hanks and McGuire, 1981; Boore, 1983, 1986; Anderson and Hough, 1984) that incorporate a point‐source Brune model, including a constant stress drop and the high‐frequency attenuation parameter κ0, random vibration theory, and a finite‐fault assumption at the large magnitudes to describe the data from magnitudes 3 to 8. We partition this range into four different magnitude regions, each of which has different functional dependences on M. Use of the four magnitude partitions separately allows greater understanding of what happens in any one subrange, as well as the limiting conditions between the subranges. This model provides a remarkably good fit to the NGA data for magnitudes from 3

Standoff Sensing of Electronic Systems

DTIC Science & Technology

2011-03-12

74<�/M!N��./!!M/!N’ AR@’!017!1.Q617921.S!󈨘.17< 6M !N’ AA@’!017!1.Q617921.S!’./01.2’ 756>/.M!N’ A+@󈧫!2.9>52917Q8?89;8>9;92<’!282/6/72’ AB...called the value function. Sondik (1978) showed that, for a finite- transient deterministic policy 1, there exists a Markov partition B = B1 ∪ B2... transient deterministic policy. Sondik noted that an arbitrary policy Π is not likely to be finite- transient , and for it one can only construct a partition

5-brane webs for 5d N = 1 G 2 gauge theories

NASA Astrophysics Data System (ADS)

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

2018-03-01

We propose 5-brane webs for 5d N = 1 G 2 gauge theories. From a Higgsing of the SO(7) gauge theory with a hypermultiplet in the spinor representation, we construct two types of 5-brane web configurations for the pure G 2 gauge theory using an O5-plane or an \\tilde{O5} -plane. Adding flavors to the 5-brane web for the pure G 2 gauge theory is also discussed. Based on the obtained 5-brane webs, we compute the partition functions for the 5d G 2 gauge theories using the recently suggested topological vertex formulation with an O5-plane, and we find agreement with known results.

Clinopyroxene-melt element partitioning during interaction between trachybasaltic magma and siliceous crust: Clues from quartzite enclaves at Mt. Etna volcano

NASA Astrophysics Data System (ADS)

Mollo, S.; Blundy, J. D.; Giacomoni, P.; Nazzari, M.; Scarlato, P.; Coltorti, M.; Langone, A.; Andronico, D.

2017-07-01

A peculiar characteristic of the paroxysmal sequence that occurred on March 16, 2013 at the New South East Crater of Mt. Etna volcano (eastern Sicily, Italy) was the eruption of siliceous crustal xenoliths representative of the sedimentary basement beneath the volcanic edifice. These xenoliths are quartzites that occur as subspherical bombs enclosed in a thin trachybasaltic lava envelope. At the quartzite-magma interface a reaction corona develops due to the interaction between the Etnean trachybasaltic magma and the partially melted quartzite. Three distinct domains are observed: (i) the trachybasaltic lava itself (Zone 1), including Al-rich clinopyroxene phenocrysts dispersed in a matrix glass, (ii) the hybrid melt (Zone 2), developing at the quartzite-magma interface and feeding the growth of newly-formed Al-poor clinopyroxenes, and (iii) the partially melted quartzite (Zone 3), producing abundant siliceous melt. These features makes it possible to quantify the effect of magma contamination by siliceous crust in terms of clinopyroxene-melt element partitioning. Major and trace element partition coefficients have been calculated using the compositions of clinopyroxene rims and glasses next to the crystal surface. Zone 1 and Zone 2 partition coefficients correspond to, respectively, the chemical analyses of Al-rich phenocrysts and matrix glasses, and the chemical analyses of newly-formed Al-poor crystals and hybrid glasses. For clinopyroxenes from both the hybrid layer and the lava flow expected relationships are observed between the partition coefficient, the valence of the element, and the ionic radius. However, with respect to Zone 1 partition coefficients, values of Zone 2 partition coefficients show a net decrease for transition metals (TE), high-field strength elements (HFSE) and rare earth elements including yttrium (REE + Y), and an increase for large ion lithophile elements (LILE). This variation is associated with coupled substitutions on the M1, M2 and T sites of the type M1(Al, Fe3 +) + TAl = M2(Mg, Fe2 +) + TSi. The different incorporation of trace elements into clinopyroxenes of hybrid origin is controlled by cation substitution reactions reflecting local charge-balance requirements. According to the lattice strain theory, simultaneous cation exchanges across the M1, M2, and T sites have profound effects on REE + Y and HFSE partitioning. Conversely, both temperature and melt composition have only a minor effect when the thermal path of magma is restricted to 70 °C and the value of non-bridging oxygens per tetrahedral cations (NBO/T) shifts moderately from 0.31 to 0.43. As a consequence, Zone 2 partition coefficients for REE + Y and HFSE diverge significantly from those derived for Zone 1, accounting for limited cation incorporation into the newly-formed clinopyroxenes at the quartzite-magma interface.

The supersymmetric method in random matrix theory and applications to QCD

NASA Astrophysics Data System (ADS)

Verbaarschot, Jacobus

2004-12-01

The supersymmetric method is a powerful method for the nonperturbative evaluation of quenched averages in disordered systems. Among others, this method has been applied to the statistical theory of S-matrix fluctuations, the theory of universal conductance fluctuations and the microscopic spectral density of the QCD Dirac operator. We start this series of lectures with a general review of Random Matrix Theory and the statistical theory of spectra. An elementary introduction of the supersymmetric method in Random Matrix Theory is given in the second and third lecture. We will show that a Random Matrix Theory can be rewritten as an integral over a supermanifold. This integral will be worked out in detail for the Gaussian Unitary Ensemble that describes level correlations in systems with broken time-reversal invariance. We especially emphasize the role of symmetries. As a second example of the application of the supersymmetric method we discuss the calculation of the microscopic spectral density of the QCD Dirac operator. This is the eigenvalue density near zero on the scale of the average level spacing which is known to be given by chiral Random Matrix Theory. Also in this case we use symmetry considerations to rewrite the generating function for the resolvent as an integral over a supermanifold. The main topic of the second last lecture is the recent developments on the relation between the supersymmetric partition function and integrable hierarchies (in our case the Toda lattice hierarchy). We will show that this relation is an efficient way to calculate superintegrals. Several examples that were given in previous lectures will be worked out by means of this new method. Finally, we will discuss the quenched QCD Dirac spectrum at nonzero chemical potential. Because of the nonhermiticity of the Dirac operator the usual supersymmetric method has not been successful in this case. However, we will show that the supersymmetric partition function can be evaluated by means of the replica limit of the Toda lattice equation.

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.

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.

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.

On the monogamy of holographic n -partite information

NASA Astrophysics Data System (ADS)

Mirabi, S.; Tanhayi, M. Reza; Vazirian, R.

2016-05-01

We investigate the monogamy of holographic n -partite information for a system consisting of n disjoint parallel strips with the same width and separation in AdS and AdS black brane geometries. More precisely, we study the sign of this quantity, e.g., for n =4 , 5, in various dimensions and for different parameters. Our results show that for quantum field theories with holographic duals, the holographic 4-partite information is always positive, and the sign of holographic 5-partite information is found to be negative in the dual strongly coupled 1 +1 dimensional conformal field theory. This latter result indicates that the holographic 4-partite information is monogamous. We also find the critical points corresponding to the possible phase transitions of these quantities.

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

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).

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.

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.

Black holes, anti de Sitter space, and topological strings

NASA Astrophysics Data System (ADS)

Yin, Xi

This thesis is devoted to the study of black holes in string theory, their connection to two and three dimensional anti de-Sitter space, and topological strings. We start by proposing a relation between supersymmetric black holes in four and five dimensions, as well as connections between multi-centered black holes in four dimensions and black rings in five dimensions. This connection is then applied to counting supersymmetric dyonic black holes in four dimensional string compactifications with 16 and 32 supersymmetries, respectively. We then turn to the near horizon attractor geometry AdS 2 x S2 x CY 3, and study the classical supersymmetric D-branes in this background. We also find supersymmetric black hole solutions in supergravity in AdS2 x S2, although the solutions have regions of closed timelike curves. Finally we consider the M-theory attractor geometry AdS3 x S2 x CY3, and compute the elliptic genus of the dual (0, 4) CFT by counting wrapped M2-brane states in the bulk in a dilute gas approximation. This leads to a derivation of the conjectured relation between black hole partition function and topological string amplitudes.

PREFERENTIAL PARTITIONING OF A PAH AND PCB TO A MARINE SEDIMENT AMENDED WITH SEVERAL SOURCES OF SOOT CARBON

EPA Science Inventory

Over the last decade, several studies reported that the partitioning of PAHs to sediments, in some cases, did not follow predictions based on equilibrium partitioning theory. One explanation for these differences is the presence of a second sedimentary phase with partitioning cha...

Prediction of thermodynamic properties of coal derivatives. Progress report, September 1, 1981-August 31, 1982

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

Donohue, M.D.

It is the purpose of this research program to develop a model to predict the thermodynamic properties of coal derivatives. Unlike natural gas and petroleum, coal and its gasification and liquefaction products are predominantly aromatic and have substantial quadrupole moments. Because of these quadrupole forces, the numerous correlational techniques that have been developed for petroleum products cannot be used to predict the thermodynamic properties of coal derivatives. We are presently developing a correlation that will be useful in predicting the thermodynamic properties of coal derivatives. This theory is based on the Perturbed-Hard-Chain theory, but is different from PHCT in twomore » respects. First, PHCT uses a square-well to describe the intermolecular potential energy between two molecules. In our new theory, the Lennard-Jones potential energy function is used. The second difference is that we take into account the effect of quadrupole forces on the intermolecular potential energy. In PHCT these forces were ignored. In PHCT the contributions to the partition function (or equation of state) that arise from the attractive forces between molecules (regardless of whether these forces are treated as a square-well or by Lennard-Jones) are calculated by assuming that they are perturbations on a hard sphere. In calculating the contributions to the partition function that arise from the quadrupole-quadrupole interactions, we use a second order perturbation about the Lennard-Jones. For aromatic molecules, the effect of this additional perturbation is significant.« less

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.

Supersymmetric dS/CFT

NASA Astrophysics Data System (ADS)

Hertog, Thomas; Tartaglino-Mazzucchelli, Gabriele; Van Riet, Thomas; Venken, Gerben

2018-02-01

We put forward new explicit realisations of dS/CFT that relate N = 2 supersymmetric Euclidean vector models with reversed spin-statistics in three dimensions to specific supersymmetric Vasiliev theories in four-dimensional de Sitter space. The partition function of the free supersymmetric vector model deformed by a range of low spin deformations that preserve supersymmetry appears to specify a well-defined wave function with asymptotic de Sitter boundary conditions in the bulk. In particular we find the wave function is globally peaked at undeformed de Sitter space, with a low amplitude for strong deformations. This suggests that supersymmetric de Sitter space is stable in higher-spin gravity and in particular free from ghosts. We speculate this is a limiting case of the de Sitter realizations in exotic string theories.

SO(N) restricted Schur polynomials

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

Kemp, Garreth, E-mail: garreth.kemp@students.wits.ac.za

2015-02-15

We focus on the 1/4-BPS sector of free super Yang-Mills theory with an SO(N) gauge group. This theory has an AdS/CFT (an equivalence between a conformal field theory in d-1 dimensions and type II string theory defined on an AdS space in d-dimensions) dual in the form of type IIB string theory with AdS{sub 5}×RP{sup 5} geometry. With the aim of studying excited giant graviton dynamics, we construct an orthogonal basis for this sector of the gauge theory in this work. First, we demonstrate that the counting of states, as given by the partition function, and the counting of restrictedmore » Schur polynomials match by restricting to a particular class of Young diagram labels. We then give an explicit construction of these gauge invariant operators and evaluate their two-point function exactly. This paves the way to studying the spectral problem of these operators and their D-brane duals.« less

A string realisation of Ω-deformed Abelian N =2* theory

NASA Astrophysics Data System (ADS)

Angelantonj, Carlo; Antoniadis, Ignatios; Samsonyan, Marine

2017-10-01

The N =2* supersymmetric gauge theory is a massive deformation of N = 4, in which the adjoint hypermultiplet gets a mass. We present a D-brane realisation of the (non-)Abelian N =2* theory, and compute suitable topological amplitudes, which are expressed as a double series expansion. The coefficients determine couplings of higher-dimensional operators in the effective supergravity action that involve powers of the anti-self-dual N = 2 chiral Weyl superfield and of self-dual gauge field strengths superpartners of the D5-brane coupling modulus. In the field theory limit, the result reproduces the Nekrasov partition function in the two-parameter Ω-background, in agreement with a recent proposal.

Subsystem real-time time dependent density functional theory.

PubMed

Krishtal, Alisa; Ceresoli, Davide; Pavanello, Michele

2015-04-21

We present the extension of Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE is a DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into the properties of embedded systems and the coupling interactions between them. The extension to rt-TDDFT is done straightforwardly by evolving the Kohn-Sham subsystems in time simultaneously, while updating the embedding potential between the systems at every time step. Two main applications are presented: the explicit excitation energy transfer in real time between subsystems is demonstrated for the case of the Na4 cluster and the effect of the embedding on optical spectra of coupled chromophores. In particular, the importance of including the full dynamic response in the embedding potential is demonstrated.

Refined 3d-3d correspondence

NASA Astrophysics Data System (ADS)

Alday, Luis F.; Genolini, Pietro Benetti; Bullimore, Mathew; van Loon, Mark

2017-04-01

We explore aspects of the correspondence between Seifert 3-manifolds and 3d N = 2 supersymmetric theories with a distinguished abelian flavour symmetry. We give a prescription for computing the squashed three-sphere partition functions of such 3d N = 2 theories constructed from boundary conditions and interfaces in a 4d N = 2∗ theory, mirroring the construction of Seifert manifold invariants via Dehn surgery. This is extended to include links in the Seifert manifold by the insertion of supersymmetric Wilson-'t Hooft loops in the 4d N = 2∗ theory. In the presence of a mass parameter cfor the distinguished flavour symmetry, we recover aspects of refined Chern-Simons theory with complex gauge group, and in particular construct an analytic continuation of the S-matrix of refined Chern-Simons theory.

δ2H isotopic flux partitioning of evapotranspiration over a grass field following a water pulse and subsequent dry down

NASA Astrophysics Data System (ADS)

Good, Stephen P.; Soderberg, Keir; Guan, Kaiyu; King, Elizabeth G.; Scanlon, Todd M.; Caylor, Kelly K.

2014-02-01

The partitioning of surface vapor flux (FET) into evaporation (FE) and transpiration (FT) is theoretically possible because of distinct differences in end-member stable isotope composition. In this study, we combine high-frequency laser spectroscopy with eddy covariance techniques to critically evaluate isotope flux partitioning of FET over a grass field during a 15 day experiment. Following the application of a 30 mm water pulse, green grass coverage at the study site increased from 0 to 10% of ground surface area after 6 days and then began to senesce. Using isotope flux partitioning, transpiration increased as a fraction of total vapor flux from 0% to 40% during the green-up phase, after which this ratio decreased while exhibiting hysteresis with respect to green grass coverage. Daily daytime leaf-level gas exchange measurements compare well with daily isotope flux partitioning averages (RMSE = 0.0018 g m-2 s-1). Overall the average ratio of FT to FET was 29%, where uncertainties in Keeling plot intercepts and transpiration composition resulted in an average of uncertainty of ˜5% in our isotopic partitioning of FET. Flux-variance similarity partitioning was partially consistent with the isotope-based approach, with divergence occurring after rainfall and when the grass was stressed. Over the average diurnal cycle, local meteorological conditions, particularly net radiation and relative humidity, are shown to control partitioning. At longer time scales, green leaf area and available soil water control FT/FET. Finally, we demonstrate the feasibility of combining isotope flux partitioning and flux-variance similarity theory to estimate water use efficiency at the landscape scale.

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

Equivariant Verlinde Algebra from Superconformal Index and Argyres-Seiberg Duality

NASA Astrophysics Data System (ADS)

Gukov, Sergei; Pei, Du; Yan, Wenbin; Ye, Ke

2018-02-01

In this paper, we show the equivalence between two seemingly distinct 2d TQFTs: one comes from the "Coulomb branch index" of the class S theory {T[Σ,G]} on {L(k,1) × S^1}, the other is the {^L G} "equivariant Verlinde formula", or equivalently partition function of {^L G_C} complex Chern-Simons theory on {Σ× S^1}. We first derive this equivalence using the M-theory geometry and show that the gauge groups appearing on the two sides are naturally G and its Langlands dual {^L G}. When G is not simply-connected, we provide a recipe of computing the index of {T[Σ,G]} as summation over the indices of T[Σ,\\tilde{G}] with non-trivial background 't Hooft fluxes, where \\tilde{G} is the universal cover of G. Then we check explicitly this relation between the Coulomb index and the equivariant Verlinde formula for {G=SU(2)} or SO(3). In the end, as an application of this newly found relation, we consider the more general case where G is SU( N) or PSU( N) and show that equivariant Verlinde algebra can be derived using field theory via (generalized) Argyres-Seiberg duality. We also attach a Mathematica notebook that can be used to compute the SU(3) equivariant Verlinde coefficients.

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.

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.

Romans supergravity from five-dimensional holograms

NASA Astrophysics Data System (ADS)

Chang, Chi-Ming; Fluder, Martin; Lin, Ying-Hsuan; Wang, Yifan

2018-05-01

We study five-dimensional superconformal field theories and their holographic dual, matter-coupled Romans supergravity. On the one hand, some recently derived formulae allow us to extract the central charges from deformations of the supersymmetric five-sphere partition function, whose large N expansion can be computed using matrix model techniques. On the other hand, the conformal and flavor central charges can be extracted from the six-dimensional supergravity action, by carefully analyzing its embedding into type I' string theory. The results match on the two sides of the holographic duality. Our results also provide analytic evidence for the symmetry enhancement in five-dimensional superconformal field theories.

Thermostatistical description of gas mixtures from space partitions

NASA Astrophysics Data System (ADS)

Rohrmann, R. D.; Zorec, J.

2006-10-01

The new mathematical framework based on the free energy of pure classical fluids presented by Rohrmann [Physica A 347, 221 (2005)] is extended to multicomponent systems to determine thermodynamic and structural properties of chemically complex fluids. Presently, the theory focuses on D -dimensional mixtures in the low-density limit (packing factor η<0.01 ). The formalism combines the free-energy minimization technique with space partitions that assign an available volume v to each particle. v is related to the closeness of the nearest neighbor and provides a useful tool to evaluate the perturbations experimented by particles in a fluid. The theory shows a close relationship between statistical geometry and statistical mechanics. New, unconventional thermodynamic variables and mathematical identities are derived as a result of the space division. Thermodynamic potentials μil , conjugate variable of the populations Nil of particles class i with the nearest neighbors of class l are defined and their relationships with the usual chemical potentials μi are established. Systems of hard spheres are treated as illustrative examples and their thermodynamics functions are derived analytically. The low-density expressions obtained agree nicely with those of scaled-particle theory and Percus-Yevick approximation. Several pair distribution functions are introduced and evaluated. Analytical expressions are also presented for hard spheres with attractive forces due to Kac-tails and square-well potentials. Finally, we derive general chemical equilibrium conditions.

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.

Supersymmetric Rényi entropy and defect operators

NASA Astrophysics Data System (ADS)

Nishioka, Tatsuma; Yaakov, Itamar

2017-11-01

We describe the defect operator interpretation of the supersymmetric Rényi entropies of superconformal field theories in three, four and five dimensions. The operators involved are supersymmetric codimension-two defects in an auxiliary Z_n gauge theory coupled to n copies of the SCFT. We compute the exact expectation values of such operators using localization, and compare the results to the supersymmetric Rényi entropy. The agreement between the two implies a relationship between the partition function on a squashed sphere and the one on a round sphere in the presence of defects.

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.

On the relativistic micro-canonical ensemble and relativistic kinetic theory for N relativistic particles in inertial and non-inertial rest frames

NASA Astrophysics Data System (ADS)

Alba, David; Crater, Horace W.; Lusanna, Luca

2015-03-01

A new formulation of relativistic classical mechanics allows a reconsideration of old unsolved problems in relativistic kinetic theory and in relativistic statistical mechanics. In particular a definition of the relativistic micro-canonical partition function is given strictly in terms of the Poincaré generators of an interacting N-particle system both in the inertial and non-inertial rest frames. The non-relativistic limit allows a definition of both the inertial and non-inertial micro-canonical ensemble in terms of the Galilei generators.

The partition dimension of cycle books graph

NASA Astrophysics Data System (ADS)

Santoso, Jaya; Darmaji

2018-03-01

Let G be a nontrivial and connected graph with vertex set V(G), edge set E(G) and S ⊆ V(G) with v ∈ V(G), the distance between v and S is d(v,S) = min{d(v,x)|x ∈ S}. For an ordered partition ∏ = {S 1, S 2, S 3,…, Sk } of V(G), the representation of v with respect to ∏ is defined by r(v|∏) = (d(v, S 1), d(v, S 2),…, d(v, Sk )). The partition ∏ is called a resolving partition of G if all representations of vertices are distinct. The partition dimension pd(G) is the smallest integer k such that G has a resolving partition set with k members. In this research, we will determine the partition dimension of Cycle Books {B}{Cr,m}. Cycle books graph {B}{Cr,m} is a graph consisting of m copies cycle Cr with the common path P 2. It is shown that the partition dimension of cycle books graph, pd({B}{C3,m}) is 3 for m = 2, 3, and m for m ≥ 4. pd({B}{C4,m}) is 3 + 2k for m = 3k + 2, 4 + 2(k ‑ 1) for m = 3k + 1, and 3 + 2(k ‑ 1) for m = 3k. pd({B}{C5,m}) is m + 1.

General quantitative analysis of stress partitioning and boundary conditions in undrained biphasic porous media via a purely macroscopic and purely variational approach

NASA Astrophysics Data System (ADS)

Serpieri, Roberto; Travascio, Francesco

2016-03-01

In poroelasticity, the effective stress law relates the external stress applied to the medium to the macroscopic strain of the solid phase and the interstitial pressure of the fluid saturating the mixture. Such relationship has been formerly introduced by Terzaghi in form of a principle. To date, no poroelastic theory is capable of recovering a stress partitioning law in agreement with Terzaghi's postulated one in the absence of ad hoc constitutive assumptions on the medium. We recently proposed a variational macroscopic continuum description of two-phase poroelasticity to derive a general biphasic formulation at finite deformations, termed variational macroscopic theory of porous media (VMTPM). Such approach proceeds from the inclusion of the intrinsic volumetric strain among the kinematic descriptors aside to macroscopic displacements, and as a variational theory, uses the Hamilton least-action principle as the unique primitive concept of mechanics invoked to derive momentum balance equations. In a previous related work it was shown that, for the subclass of undrained problems, VMTPM predicts that stress is partitioned in the two phases in strict compliance with Terzaghi's law, irrespective of the microstructural and constitutive features of a given medium. In the present contribution, we further develop the linearized framework of VMTPM to arrive at a general operative formula that allows the quantitative determination of stress partitioning in a jacketed test over a generic isotropic biphasic specimen. This formula is quantitative and general, in that it relates the partial phase stresses to the externally applied stress as function of partitioning coefficients that are all derived by strictly following a purely variational and purely macroscopic approach, and in the absence of any specific hypothesis on the microstructural or constitutive features of a given medium. To achieve this result, the stiffness coefficients of the theory are derived by using exclusively variational arguments. We derive the boundary conditions attained across the boundary of a poroelastic saturated medium in contact with an impermeable surface also based on purely variational arguments. A technique to retrieve bounds for the resulting elastic moduli, based on Hashin's composite spheres assemblage method, is also reported. Notably, in spite of the minimal mechanical hypotheses introduced, a rich mechanical behavior is observed.

IIB duals of D = 3 {N} = 4 circular quivers

NASA Astrophysics Data System (ADS)

Assel, Benjamin; Bachas, Costas; Estes, John; Gomis, Jaume

2012-12-01

We construct the type-IIB AdS4 ⋉ K supergravity solutions which are dual to the three-dimensional {N} = 4 superconformal field theories that arise as infrared fixed points of circular-quiver gauge theories. These superconformal field theories are labeled by a triple ( {ρ, hat{ρ},L} ) subject to constraints, where ρ and hat{ρ} are two partitions of a number N, and L is a positive integer. We show that in the limit of large L the localized five- branes in our solutions are effectively smeared, and these type-IIB solutions are dual to the near-horizon geometry of M-theory M2-branes at a {{{{{{C}}^4}}} / {{( {{Z_k}× {Z_{widehat{k}}}} )}} .} orbifold singularity. Our IIB solutions resolve the singularity into localized five-brane throats, without breaking the conformal symmetry. The constraints satisfied by the triple ( {ρ, hat{ρ},L} ) , together with the enhanced non-abelian flavour symmetries of the superconformal field theories are precisely reproduced by the type-IIB supergravity solutions. As a bonus, we uncover a novel type of "orbifold equivalence" between different quantum field theories and provide quantitative evidence for this equivalence.

Spherical Hecke algebra in the Nekrasov-Shatashvili limit

NASA Astrophysics Data System (ADS)

Bourgine, Jean-Emile

2015-01-01

The Spherical Hecke central (SHc) algebra has been shown to act on the Nekrasov instanton partition functions of gauge theories. Its presence accounts for both integrability and AGT correspondence. On the other hand, a specific limit of the Omega background, introduced by Nekrasov and Shatashvili (NS), leads to the appearance of TBA and Bethe like equations. To unify these two points of view, we study the NS limit of the SHc algebra. We provide an expression of the instanton partition function in terms of Bethe roots, and define a set of operators that generates infinitesimal variations of the roots. These operators obey the commutation relations defining the SHc algebra at first order in the equivariant parameter ɛ 2. Furthermore, their action on the bifundamental contributions reproduces the Kanno-Matsuo-Zhang transformation. We also discuss the connections with the Mayer cluster expansion approach that leads to TBA-like equations.

Niche Partitioning of Feather Mites within a Seabird Host, Calonectris borealis

PubMed Central

Stefan, Laura M.; Gómez-Díaz, Elena; Elguero, Eric; Proctor, Heather C.; McCoy, Karen D.; González-Solís, Jacob

2015-01-01

According to classic niche theory, species can coexist in heterogeneous environments by reducing interspecific competition via niche partitioning, e.g. trophic or spatial partitioning. However, support for the role of competition on niche partitioning remains controversial. Here, we tested for spatial and trophic partitioning in feather mites, a diverse and abundant group of arthropods. We focused on the two dominant mite species, Microspalax brevipes and Zachvatkinia ovata, inhabiting flight feathers of the Cory’s shearwater, Calonectris borealis. We performed mite counts across and within primary and tail feathers on free-living shearwaters breeding on an oceanic island (Gran Canaria, Canary Islands). We then investigated trophic relationships between the two mite species and the host using stable isotope analyses of carbon and nitrogen on mite tissues and potential host food sources. The distribution of the two mite species showed clear spatial segregation among feathers; M. brevipes showed high preference for the central wing primary feathers, whereas Z. ovata was restricted to the two outermost primaries. Morphological differences between M. brevipes and Z. ovata support an adaptive basis for the spatial segregation of the two mite species. However, the two mites overlap in some central primaries and statistical modeling showed that Z. ovata tends to outcompete M. brevipes. Isotopic analyses indicated similar isotopic values for the two mite species and a strong correlation in carbon signatures between mites inhabiting the same individual host suggesting that diet is mainly based on shared host-associated resources. Among the four candidate tissues examined (blood, feather remains, skin remains and preen gland oil), we conclude that the diet is most likely dominated by preen gland oil, while the contribution of exogenous material to mite diets is less marked. Our results indicate that ongoing competition for space and resources plays a central role in structuring feather mite communities. They also illustrate that symbiotic infracommunities are excellent model systems to study trophic ecology, and can improve our understanding of mechanisms of niche differentiation and species coexistence. PMID:26650672

Partitioning of Alkali Metal Salts and Boric Acid from Aqueous Phase into the Polyamide Active Layers of Reverse Osmosis Membranes.

PubMed

Wang, Jingbo; Kingsbury, Ryan S; Perry, Lamar A; Coronell, Orlando

2017-02-21

The partition coefficient of solutes into the polyamide active layer of reverse osmosis (RO) membranes is one of the three membrane properties (together with solute diffusion coefficient and active layer thickness) that determine solute permeation. However, no well-established method exists to measure solute partition coefficients into polyamide active layers. Further, the few studies that measured partition coefficients for inorganic salts report values significantly higher than one (∼3-8), which is contrary to expectations from Donnan theory and the observed high rejection of salts. As such, we developed a benchtop method to determine solute partition coefficients into the polyamide active layers of RO membranes. The method uses a quartz crystal microbalance (QCM) to measure the change in the mass of the active layer caused by the uptake of the partitioned solutes. The method was evaluated using several inorganic salts (alkali metal salts of chloride) and a weak acid of common concern in water desalination (boric acid). All partition coefficients were found to be lower than 1, in general agreement with expectations from Donnan theory. Results reported in this study advance the fundamental understanding of contaminant transport through RO membranes, and can be used in future studies to decouple the contributions of contaminant partitioning and diffusion to contaminant permeation.

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

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.

Aspects of AdS/CFT: Conformal Deformations and the Goldstone Equivalence Theorem

NASA Astrophysics Data System (ADS)

Cantrell, Sean Andrew

The AdS/CFT correspondence provides a map from the states of theories situated in AdSd+1 to those in dual conformal theories in a d-dimensional space. The correspondence can be used to establish certain universal properties of some theories in one space by examining the behave of general objects in the other. In this thesis, we develop various formal aspects of AdS/CFT. Conformal deformations manifest in the AdS/CFT correspondence as boundary conditions on the AdS field. Heretofore, double-trace deformations have been the primary focus in this context. To better understand multitrace deformations, we revisit the relationship between the generating AdS partition function for a free bulk theory and the boundary CFT partition function subject to arbitrary conformal deformations. The procedure leads us to a formalism that constructs bulk fields from boundary operators. We independently replicate the holographic RG flow narrative to go on to interpret the brane used to regulate the AdS theory as a renormalization scale. The scale-dependence of the dilatation spectrum of a boundary theory in the presence of general deformations can be thus understood on the AdS side using this formalism. The Goldstone equivalence theorem allows one to relate scattering amplitudes of massive gauge fields to those of scalar fields in the limit of large scattering energies. We generalize this theorem under the framework of the AdS/CFT correspondence. First, we obtain an expression of the equivalence theorem in terms of correlation functions of creation and annihilation operators by using an AdS wave function approach to the AdS/CFT dictionary. It is shown that the divergence of the non-conserved conformal current dual to the bulk gauge field is approximately primary when computing correlators for theories in which the masses of all the exchanged particles are sufficiently large. The results are then generalized to higher spin fields. We then go on to generalize the theorem using conformal blocks in two and four-dimensional CFTs. We show that when the scaling dimensions of the exchanged operators are large compared to both their spins and the dimension of the current, the conformal blocks satisfy an equivalence theorem.

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.

Common y-intercept and single compound regressions of gas-particle partitioning data vs 1/T

NASA Astrophysics Data System (ADS)

Pankow, James F.

Confidence intervals are placed around the log Kp vs 1/ T correlation equations obtained using simple linear regressions (SLR) with the gas-particle partitioning data set of Yamasaki et al. [(1982) Env. Sci. Technol.16, 189-194]. The compounds and groups of compounds studied include the polycylic aromatic hydrocarbons phenanthrene + anthracene, me-phenanthrene + me-anthracene, fluoranthene, pyrene, benzo[ a]fluorene + benzo[ b]fluorene, chrysene + benz[ a]anthracene + triphenylene, benzo[ b]fluoranthene + benzo[ k]fluoranthene, and benzo[ a]pyrene + benzo[ e]pyrene (note: me = methyl). For any given compound, at equilibrium, the partition coefficient Kp equals ( F/ TSP)/ A where F is the particulate-matter associated concentration (ng m -3), A is the gas-phase concentration (ng m -3), and TSP is the concentration of particulate matter (μg m -3). At temperatures more than 10°C from the mean sampling temperature of 17°C, the confidence intervals are quite wide. Since theory predicts that similar compounds sorbing on the same particulate matter should possess very similar y-intercepts, the data set was also fitted using a special common y-intercept regression (CYIR). For most of the compounds, the CYIR equations fell inside of the SLR 95% confidence intervals. The CYIR y-intercept value is -18.48, and is reasonably close to the type of value that can be predicted for PAH compounds. The set of CYIR regression equations is probably more reliable than the set of SLR equations. For example, the CYIR-derived desorption enthalpies are much more highly correlated with vaporization enthalpies than are the SLR-derived desorption enthalpies. It is recommended that the CYIR approach be considered whenever analysing temperature-dependent gas-particle partitioning data.

Surface operators, chiral rings and localization in N =2 gauge theories

NASA Astrophysics Data System (ADS)

Ashok, S. K.; Billò, M.; Dell'Aquila, E.; Frau, M.; Gupta, V.; John, R. R.; Lerda, A.

2017-11-01

We study half-BPS surface operators in supersymmetric gauge theories in four and five dimensions following two different approaches. In the first approach we analyze the chiral ring equations for certain quiver theories in two and three dimensions, coupled respectively to four- and five-dimensional gauge theories. The chiral ring equations, which arise from extremizing a twisted chiral superpotential, are solved as power series in the infrared scales of the quiver theories. In the second approach we use equivariant localization and obtain the twisted chiral superpotential as a function of the Coulomb moduli of the four- and five-dimensional gauge theories, and find a perfect match with the results obtained from the chiral ring equations. In the five-dimensional case this match is achieved after solving a number of subtleties in the localization formulas which amounts to choosing a particular residue prescription in the integrals that yield the Nekrasov-like partition functions for ramified instantons. We also comment on the necessity of including Chern-Simons terms in order to match the superpotentials obtained from dual quiver descriptions of a given surface operator.

SL(2, C) group action on cohomological field theories

NASA Astrophysics Data System (ADS)

Basalaev, Alexey

2018-01-01

We introduce the S} (2,C) group action on a partition function of a cohomological field theory via a certain Givental's action. Restricted to the small phase space we describe the action via the explicit formulae on a CohFT genus g potential. We prove that applied to the total ancestor potential of a simple-elliptic singularity the action introduced coincides with the transformation of Milanov-Ruan changing the primitive form (cf. Milanov and Ruan in Gromov-Witten theory of elliptic orbifold P1 and quasi-modular forms, arXiv:1106.2321 , 2011).

Two aspects of black hole entropy in Lanczos-Lovelock models of gravity

NASA Astrophysics Data System (ADS)

Kolekar, Sanved; Kothawala, Dawood; Padmanabhan, T.

2012-03-01

We consider two specific approaches to evaluate the black hole entropy which are known to produce correct results in the case of Einstein’s theory and generalize them to Lanczos-Lovelock models. In the first approach (which could be called extrinsic), we use a procedure motivated by earlier work by Pretorius, Vollick, and Israel, and by Oppenheim, and evaluate the entropy of a configuration of densely packed gravitating shells on the verge of forming a black hole in Lanczos-Lovelock theories of gravity. We find that this matter entropy is not equal to (it is less than) Wald entropy, except in the case of Einstein theory, where they are equal. The matter entropy is proportional to the Wald entropy if we consider a specific mth-order Lanczos-Lovelock model, with the proportionality constant depending on the spacetime dimensions D and the order m of the Lanczos-Lovelock theory as (D-2m)/(D-2). Since the proportionality constant depends on m, the proportionality between matter entropy and Wald entropy breaks down when we consider a sum of Lanczos-Lovelock actions involving different m. In the second approach (which could be called intrinsic), we generalize a procedure, previously introduced by Padmanabhan in the context of general relativity, to study off-shell entropy of a class of metrics with horizon using a path integral method. We consider the Euclidean action of Lanczos-Lovelock models for a class of metrics off shell and interpret it as a partition function. We show that in the case of spherically symmetric metrics, one can interpret the Euclidean action as the free energy and read off both the entropy and energy of a black hole spacetime. Surprisingly enough, this leads to exactly the Wald entropy and the energy of the spacetime in Lanczos-Lovelock models obtained by other methods. We comment on possible implications of the result.

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.

Comparison of Source Partitioning Methods for CO2 and H2O Fluxes Based on High Frequency Eddy Covariance Data

NASA Astrophysics Data System (ADS)

Klosterhalfen, Anne; Moene, Arnold; Schmidt, Marius; Ney, Patrizia; Graf, Alexander

2017-04-01

Source partitioning of eddy covariance (EC) measurements of CO2 into respiration and photosynthesis is routinely used for a better understanding of the exchange of greenhouse gases, especially between terrestrial ecosystems and the atmosphere. The most frequently used methods are usually based either on relations of fluxes to environmental drivers or on chamber measurements. However, they often depend strongly on assumptions or invasive measurements and do usually not offer partitioning estimates for latent heat fluxes into evaporation and transpiration. SCANLON and SAHU (2008) and SCANLON and KUSTAS (2010) proposed an promising method to estimate the contributions of transpiration and evaporation using measured high frequency time series of CO2 and H2O fluxes - no extra instrumentation necessary. This method (SK10 in the following) is based on the spatial separation and relative strength of sources and sinks of CO2 and water vapor among the sub-canopy and canopy. Assuming that air from those sources and sinks is not yet perfectly mixed before reaching EC sensors, partitioning is estimated based on the separate application of the flux-variance similarity theory to the stomatal and non-stomatal components of the regarded fluxes, as well as on additional assumptions on stomatal water use efficiency (WUE). The CO2 partitioning method after THOMAS et al. (2008) (TH08 in the following) also follows the argument that the dissimilarities of sources and sinks in and below a canopy affect the relation between H2O and CO2 fluctuations. Instead of involving assumptions on WUE, TH08 directly screens their scattergram for signals of joint respiration and evaporation events and applies a conditional sampling methodology. In spite of their different main targets (H2O vs. CO2), both methods can yield partitioning estimates on both fluxes. We therefore compare various sub-methods of SK10 and TH08 including own modifications (e.g., cluster analysis) to each other, to established source partitioning methods, and to chamber measurements at various agroecosystems. Further, profile measurements and a canopy-resolving Large Eddy Simulation model are used to test the assumptions involved in SK10. Scanlon, T.M., Kustas, W.P., 2010. Partitioning carbon dioxide and water vapor fluxes using correlation analysis. Agricultural and Forest Meteorology 150 (1), 89-99. Scanlon, T.M., Sahu, P., 2008. On the correlation structure of water vapor and carbon dioxide in the atmospheric surface layer: A basis for flux partitioning. Water Resources Research 44 (10), W10418, 15 pp. Thomas, C., Martin, J.G., Goeckede, M., Siqueira, M.B., Foken, T., Law, B.E., Loescher H.W., Katul, G., 2008. Estimating daytime subcanopy respiration from conditional sampling methods applied to multi-scalar high frequency turbulence time series. Agricultural and Forest Meteorology 148 (8-9), 1210-1229.

Size-dependent forced PEG partitioning into channels: VDAC, OmpC, and α-hemolysin

DOE PAGES

Aksoyoglu, M. Alphan; Podgornik, Rudolf; Bezrukov, Sergey M.; ...

2016-07-27

Nonideal polymer mixtures of PEGs of different molecular weights partition differently into nanosize protein channels. Here, we assess the validity of the recently proposed theoretical approach of forced partitioning for three structurally different beta-barrel channels: voltage-dependent anion channel from outer mitochondrial membrane VDAC, bacterial porin OmpC (outer membrane protein C), and bacterial channel-forming toxin alpha-hemolysin. Our interpretation is based on the idea that relatively less-penetrating polymers push the more easily penetrating ones into nanosize channels in excess of their bath concentration. Comparison of the theory with experiments is excellent for VDAC. Polymer partitioning data for the other two channels aremore » consistent with theory if additional assumptions regarding the energy penalty of pore penetration are included. In conclusion, the obtained results demonstrate that the general concept of "polymers pushing polymers" is helpful in understanding and quantification of concrete examples of size-dependent forced partitioning of polymers into protein nanopores.« less

Size-dependent forced PEG partitioning into channels: VDAC, OmpC, and α-hemolysin

PubMed Central

Aksoyoglu, M. Alphan; Podgornik, Rudolf; Bezrukov, Sergey M.; Gurnev, Philip A.; Muthukumar, Murugappan; Parsegian, V. Adrian

2016-01-01

Nonideal polymer mixtures of PEGs of different molecular weights partition differently into nanosize protein channels. Here, we assess the validity of the recently proposed theoretical approach of forced partitioning for three structurally different β-barrel channels: voltage-dependent anion channel from outer mitochondrial membrane VDAC, bacterial porin OmpC (outer membrane protein C), and bacterial channel-forming toxin α-hemolysin. Our interpretation is based on the idea that relatively less-penetrating polymers push the more easily penetrating ones into nanosize channels in excess of their bath concentration. Comparison of the theory with experiments is excellent for VDAC. Polymer partitioning data for the other two channels are consistent with theory if additional assumptions regarding the energy penalty of pore penetration are included. The obtained results demonstrate that the general concept of “polymers pushing polymers” is helpful in understanding and quantification of concrete examples of size-dependent forced partitioning of polymers into protein nanopores. PMID:27466408

DMSO Production and Logistics Functional Working Group workshop. Proceedings held in McLean, VA on 16-18 Nov 1992

DTIC Science & Technology

1993-04-02

Issues and other environmental Impact concerns r ation: Manufacturing ateIgoJy: Technology Timaame: Near term Imoact of not MTeetln reaulrement...simulation (M&S needs of the defense M&S community. This community is partitioned into five major areas: Education , Training and Military Operations (ETMO...requirements throughout the community. The five DMSO Functional Work Groups ( Education , Training and Military Operations; Research and Development

Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 2. Accurate thermal rate constants.

PubMed

Alecu, I M; Truhlar, Donald G

2011-12-29

Multistructural canonical variational-transition-state theory with multidimensional tunneling (MS-CVT/MT) is employed to calculate thermal rate constants for the abstraction of hydrogen atoms from both positions of methanol by the hydroperoxyl and methyl radicals over the temperature range 100-3000 K. The M08-HX hybrid meta-generalized gradient approximation density functional and M08-HX with specific reaction parameters, both with the maug-cc-pVTZ basis set, were validated in part 1 of this study (Alecu, I. M.; Truhlar, D. G. J. Phys. Chem. A2011, 115, 2811) against highly accurate CCSDT(2)(Q)/CBS calculations for the energetics of these reactions, and they are used here to compute the properties of all stationary points and the energies, gradients, and Hessians of nonstationary points along each considered reaction path. The internal rotations in some of the transition states are found to be highly anharmonic and strongly coupled to each other, and they generate multiple structures (conformations) whose contributions are included in the partition function. It is shown that the previous estimates for these rate constants used to build kinetic models for the combustion of methanol, some of which were based on transition state theory calculations with one-dimensional tunneling corrections and harmonic-oscillator approximations or separable one-dimensional hindered rotor treatments of torsions, are appreciably different than the ones presently calculated using MS-CVT/MT. The rate constants obtained from the best MS-CVT/MT calculations carried out in this study, in which the important effects of corner cutting due to small and large reaction path curvature are captured via a microcanonical optimized multidimensional tunneling (μOMT) treatment, are recommended for future refinement of the kinetic model for methanol combustion. © 2011 American Chemical Society

Solubilization of polycyclic aromatic hydrocarbons in micellar nonionic surfactant solutions

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

Edwards, D.A.; Luthy, R.G.; Liu, Zhongbao

1991-01-01

Experimental data are presented on the enhanced apparent solubilities of naphthalene, phenanthrene, and pyrene resulting from solubilization in aqueous solutions of four commercial, nonionic surfactants: an alkyl polyoxyethylene (POE) type, two octylphenol POE types, and a nonylphenol POE type. Apparent solubilities of the polycyclic aromatic hydrocarbon (PAH) compounds in surfactant solutions were determined by radiolabeled techniques. Solubilization of each PAH compound commenced at the surfactant critical micelle concentration and was proportional to the concentration of surfactant in micelle form. The partitioning of organic compounds between surfactant micelles and aqueous solution is characterized by a mole fraction micelle-phase/aqueous-phase partition coefficient, K{submore » m}. Values of log K{sub m} for PAH compounds in surfactant solutions of this study range from 4.57 to 6.53. Log K{sub m} appears to be a linear function of log K{sub ow} for a given surfactant solution. A knowledge of partitioning in aqueous surfactant systems is a prerequisite to understanding mechanisms affecting the behavior of hydrophobic organic compounds in soil-water systems in which surfactants play a role in contaminant remediation or facilitated transport.« less

Surface operators in 5d gauge theories and duality relations

NASA Astrophysics Data System (ADS)

Ashok, S. K.; Billò, M.; Dell'Aquila, E.; Frau, M.; Gupta, V.; John, R. R.; Lerda, A.

2018-05-01

We study half-BPS surface operators in 5d N = 1 gauge theories compactified on a circle. Using localization methods and the twisted chiral ring relations of coupled 3d/5d quiver gauge theories, we calculate the twisted chiral superpotential that governs the infrared properties of these surface operators. We make a detailed analysis of the localization integrand, and by comparing with the results from the twisted chiral ring equations, we obtain constraints on the 3d and 5d Chern-Simons levels so that the instanton partition function does not depend on the choice of integration contour. For these values of the Chern-Simons couplings, we comment on how the distinct quiver theories that realize the same surface operator are related to each other by Aharony-Seiberg dualities.

Generalized -deformed correlation functions as spectral functions of hyperbolic geometry

NASA Astrophysics Data System (ADS)

Bonora, L.; Bytsenko, A. A.; Guimarães, M. E. X.

2014-08-01

We analyze the role of vertex operator algebra and 2d amplitudes from the point of view of the representation theory of infinite-dimensional Lie algebras, MacMahon and Ruelle functions. By definition p-dimensional MacMahon function, with , is the generating function of p-dimensional partitions of integers. These functions can be represented as amplitudes of a two-dimensional c = 1 CFT, and, as such, they can be generalized to . With some abuse of language we call the latter amplitudes generalized MacMahon functions. In this paper we show that generalized p-dimensional MacMahon functions can be rewritten in terms of Ruelle spectral functions, whose spectrum is encoded in the Patterson-Selberg function of three-dimensional hyperbolic geometry.

Information-theoretic indices usage for the prediction and calculation of octanol-water partition coefficient.

PubMed

Persona, Marek; Kutarov, Vladimir V; Kats, Boris M; Persona, Andrzej; Marczewska, Barbara

2007-01-01

The paper describes the new prediction method of octanol-water partition coefficient, which is based on molecular graph theory. The results obtained using the new method are well correlated with experimental values. These results were compared with the ones obtained by use of ten other structure correlated methods. The comparison shows that graph theory can be very useful in structure correlation research.

Wilson loops in supersymmetric gauge theories

NASA Astrophysics Data System (ADS)

Pestun, Vasily

This thesis is devoted to several exact computations in four-dimensional supersymmetric gauge field theories. In the first part of the thesis we prove conjecture due to Erickson-Semenoff-Zarembo and Drukker-Gross which relates supersymmetric circular Wilson loop operators in the N = 4 supersymmetric Yang-Mills theory with a Gaussian matrix model. We also compute the partition function and give a new matrix model formula for the expectation value of a supersymmetric circular Wilson loop operator for the pure N = 2 and the N* = 2 supersymmetric Yang-Mills theory on a four-sphere. Circular supersymmetric Wilson loops in four-dimensional N = 2 superconformal gauge theory are treated similarly. In the second part we consider supersymmetric Wilson loops of arbitrary shape restricted to a two-dimensional sphere in the four-dimensional N = 4 supersymmetric Yang-Mills theory. We show that expectation value for these Wilson loops can be exactly computed using a two-dimensional theory closely related to the topological two-dimensional Higgs-Yang-Mills theory, or two-dimensional Yang-Mills theory for the complexified gauge group.

A Lie based 4-dimensional higher Chern-Simons theory

NASA Astrophysics Data System (ADS)

Zucchini, Roberto

2016-05-01

We present and study a model of 4-dimensional higher Chern-Simons theory, special Chern-Simons (SCS) theory, instances of which have appeared in the string literature, whose symmetry is encoded in a skeletal semistrict Lie 2-algebra constructed from a compact Lie group with non discrete center. The field content of SCS theory consists of a Lie valued 2-connection coupled to a background closed 3-form. SCS theory enjoys a large gauge and gauge for gauge symmetry organized in an infinite dimensional strict Lie 2-group. The partition function of SCS theory is simply related to that of a topological gauge theory localizing on flat connections with degree 3 second characteristic class determined by the background 3-form. Finally, SCS theory is related to a 3-dimensional special gauge theory whose 2-connection space has a natural symplectic structure with respect to which the 1-gauge transformation action is Hamiltonian, the 2-curvature map acting as moment map.

Topographies and dynamics on multidimensional potential energy surfaces

NASA Astrophysics Data System (ADS)

Ball, Keith Douglas

The stochastic master equation is a valuable tool for elucidating potential energy surface (PES) details that govern structural relaxation in clusters, bulk systems, and protein folding. This work develops a comprehensive framework for studying non-equilibrium relaxation dynamics using the master equation. Since our master equations depend upon accurate partition function models for use in Rice-Ramsperger-Kassel-Marcus (RRK(M) transition state theory, this work introduces several such models employing various harmonic and anharmonic approximations and compares their predicted equilibrium population distributions with those determined from molecular dynamics. This comparison is performed for the fully-delineated surfaces (KCl)5 and Ar9 to evaluate model performance for potential surfaces with long- and short-range interactions, respectively. For each system, several models perform better than a simple harmonic approximation. While no model gives acceptable results for all minima, and optimal modeling strategies differ for (KCl)5 and Ar9, a particular one-parameter model gives the best agreement with simulation for both systems. We then construct master equations from these models and compare their isothermal relaxation predictions for (KCl)5 and Ar9 with molecular dynamics simulations. This is the first comprehensive test of the kinetic performance of partition function models of its kind. Our results show that accurate modeling of transition-state partition functions is more important for (KCl)5 than for Ar9 in reproducing simulation results, due to a marked stiffening anharmonicity in the transition-state normal modes of (KCl)5. For both systems, several models yield qualitative agreement with simulation over a large temperature range. To examine the robustness of the master equation when applied to larger systems, for which full topographical descriptions would be either impossible or infeasible, we compute relaxation predictions for Ar11 using a master equation constructed from data representing the full PES, and compare these predictions to those of reduced master equations based on statistical samples of the full PES. We introduce a sampling method which generates random, Boltzmann-weighted, energetically 'downhill' sequences. The study reveals that, at moderate temperatures, the slowest relaxation timescale converges as the number of sequences in a sample grows to ~1000. Furthermore, the asymptotic timescale is comparable to the full-PES value.

Multigrid finite element method in stress analysis of three-dimensional elastic bodies of heterogeneous structure

NASA Astrophysics Data System (ADS)

Matveev, A. D.

2016-11-01

To calculate the three-dimensional elastic body of heterogeneous structure under static loading, a method of multigrid finite element is provided, when implemented on the basis of algorithms of finite element method (FEM), using homogeneous and composite threedimensional multigrid finite elements (MFE). Peculiarities and differences of MFE from the currently available finite elements (FE) are to develop composite MFE (without increasing their dimensions), arbitrarily small basic partition of composite solids consisting of single-grid homogeneous FE of the first order can be used, i.e. in fact, to use micro approach in finite element form. These small partitions allow one to take into account in MFE, i.e. in the basic discrete models of composite solids, complex heterogeneous and microscopically inhomogeneous structure, shape, the complex nature of the loading and fixation and describe arbitrarily closely the stress and stain state by the equations of three-dimensional elastic theory without any additional simplifying hypotheses. When building the m grid FE, m of nested grids is used. The fine grid is generated by a basic partition of MFE, the other m —1 large grids are applied to reduce MFE dimensionality, when m is increased, MFE dimensionality becomes smaller. The procedures of developing MFE of rectangular parallelepiped, irregular shape, plate and beam types are given. MFE generate the small dimensional discrete models and numerical solutions with a high accuracy. An example of calculating the laminated plate, using three-dimensional 3-grid FE and the reference discrete model is given, with that having 2.2 milliards of FEM nodal unknowns.

Prenatal stress and ethanol exposure produces inversion of sexual partner preference in mice.

PubMed

Popova, Nina K; Morozova, Maryana V; Amstislavskaya, Tamara G

2011-02-01

The presence of a sexually receptive female behind perforated transparent partition induced sexual arousal and specific behavior in male mice so they spent more time near partition in an attempt to make their way to the female. Three-chambered free-choice model was used to evaluate sexual partner preference. The main pattern of sexual preference was the time spent by a male mouse at the partition dividing female (F-partition time) versus a partition dividing male (M-partition time). Pregnant mice were given ethanol (11vol.%) for 1-21 gestational days, and were exposed to restraint stress (2h daily for 15-21 day of the gestation). Control pregnant mice had free access to water and food and were not stressed. Adult male offspring of ethanol and stress exposed dams (E+S) showed decreased F-partition time and increased M-partition time. Whereas F-partition time in all control mice prevailed over M-partition time, 78% E+S mice demonstrated prevailed M-partition time. E+S mice were more active in social interaction with juvenile male. No significant differences between E+S and control mice in the open field and novelty tests were revealed. Therefore, E+S exposure during dam gestation inverted sexual partner preference in male offspring, suggesting that stress and alcohol in pregnancy produces predisposition to homosexuality. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

Chaos M-ary modulation and demodulation method based on Hamilton oscillator and its application in communication.

PubMed

Fu, Yongqing; Li, Xingyuan; Li, Yanan; Yang, Wei; Song, Hailiang

2013-03-01

Chaotic communication has aroused general interests in recent years, but its communication effect is not ideal with the restriction of chaos synchronization. In this paper a new chaos M-ary digital modulation and demodulation method is proposed. By using region controllable characteristics of spatiotemporal chaos Hamilton map in phase plane and chaos unique characteristic, which is sensitive to initial value, zone mapping method is proposed. It establishes the map relationship between M-ary digital information and the region of Hamilton map phase plane, thus the M-ary information chaos modulation is realized. In addition, zone partition demodulation method is proposed based on the structure characteristic of Hamilton modulated information, which separates M-ary information from phase trajectory of chaotic Hamilton map, and the theory analysis of zone partition demodulator's boundary range is given. Finally, the communication system based on the two methods is constructed on the personal computer. The simulation shows that in high speed transmission communications and with no chaos synchronization circumstance, the proposed chaotic M-ary modulation and demodulation method has outperformed some conventional M-ary modulation methods, such as quadrature phase shift keying and M-ary pulse amplitude modulation in bit error rate. Besides, it has performance improvement in bandwidth efficiency, transmission efficiency and anti-noise performance, and the system complexity is low and chaos signal is easy to generate.

"K"-Balance Partitioning: An Exact Method with Applications to Generalized Structural Balance and Other Psychological Contexts

ERIC Educational Resources Information Center

Brusco, Michael; Steinley, Douglas

2010-01-01

Structural balance theory (SBT) has maintained a venerable status in the psychological literature for more than 5 decades. One important problem pertaining to SBT is the approximation of structural or generalized balance via the partitioning of the vertices of a signed graph into "K" clusters. This "K"-balance partitioning problem also has more…

Rational design of polymer-based absorbents: application to the fermentation inhibitor furfural.

PubMed

Nwaneshiudu, Ikechukwu C; Schwartz, Daniel T

2015-01-01

Reducing the amount of water-soluble fermentation inhibitors like furfural is critical for downstream bio-processing steps to biofuels. A theoretical approach for tailoring absorption polymers to reduce these pretreatment contaminants would be useful for optimal bioprocess design. Experiments were performed to measure aqueous furfural partitioning into polymer resins of 5 bisphenol A diglycidyl ether (epoxy) and polydimethylsiloxane (PDMS). Experimentally measured partitioning of furfural between water and PDMS, the more hydrophobic polymer, showed poor performance, with the logarithm of PDMS-to-water partition coefficient falling between -0.62 and -0.24 (95% confidence). In contrast, the fast setting epoxy was found to effectively partition furfural with the logarithm of the epoxy-to-water partition coefficient falling between 0.41 and 0.81 (95% confidence). Flory-Huggins theory is used to predict the partitioning of furfural into diverse polymer absorbents and is useful for predicting these results. We show that Flory-Huggins theory can be adapted to guide the selection of polymer adsorbents for the separation of low molecular weight organic species from aqueous solutions. This work lays the groundwork for the general design of polymers for the separation of a wide range of inhibitory compounds in biomass pretreatment streams.

AGT, N-Burge partitions and {{W}}_N minimal models

NASA Astrophysics Data System (ADS)

Belavin, Vladimir; Foda, Omar; Santachiara, Raoul

2015-10-01

Let {B}_{N,n}^{p,p', H} be a conformal block, with n consecutive channels χ ι , ι = 1, ⋯ n, in the conformal field theory {M}_N^{p,p'× {M}^{H} , where {M}_N^{p,p' } is a {W}_N minimal model, generated by chiral spin-2, ⋯ spin- N currents, and labeled by two co-prime integers p and p', 1 < p < p', while {M}^{H} is a free boson conformal field theory. {B}_{N,n}^{p,p', H} is the expectation value of vertex operators between an initial and a final state. Each vertex operator is labelled by a charge vector that lives in the weight lattice of the Lie algebra A N - 1, spanned by weight vectors {overrightarrow{ω}}_1,\\cdots, {overrightarrow{ω}}_{N-1} . We restrict our attention to conformal blocks with vertex operators whose charge vectors point along {overrightarrow{ω}}_1 . The charge vectors that label the initial and final states can point in any direction.

Partition-free theory of time-dependent current correlations in nanojunctions in response to an arbitrary time-dependent bias

NASA Astrophysics Data System (ADS)

Ridley, Michael; MacKinnon, Angus; Kantorovich, Lev

2017-04-01

Working within the nonequilibrium Green's function formalism, a formula for the two-time current correlation function is derived for the case of transport through a nanojunction in response to an arbitrary time-dependent bias. The one-particle Hamiltonian and the wide-band limit approximation are assumed, enabling us to extract all necessary Green's functions and self-energies for the system, extending the analytic work presented previously [Ridley et al., Phys. Rev. B 91, 125433 (2015), 10.1103/PhysRevB.91.125433]. We show that our expression for the two-time correlation function generalizes the Büttiker theory of shot and thermal noise on the current through a nanojunction to the time-dependent bias case including the transient regime following the switch-on. Transient terms in the correlation function arise from an initial state that does not assume (as is usually done) that the system is initially uncoupled, i.e., our approach is partition free. We show that when the bias loses its time dependence, the long-time limit of the current correlation function depends on the time difference only, as in this case an ideal steady state is reached. This enables derivation of known results for the single-frequency power spectrum and for the zero-frequency limit of this power spectrum. In addition, we present a technique which facilitates fast calculations of the transient quantum noise, valid for arbitrary temperature, time, and voltage scales. We apply this formalism to a molecular wire system for both dc and ac biases, and find a signature of the traversal time for electrons crossing the wire in the time-dependent cross-lead current correlations.

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.

Controlling the sign problem in finite-density quantum field theory

NASA Astrophysics Data System (ADS)

Garron, Nicolas; Langfeld, Kurt

2017-07-01

Quantum field theories at finite matter densities generically possess a partition function that is exponentially suppressed with the volume compared to that of the phase quenched analog. The smallness arises from an almost uniform distribution for the phase of the fermion determinant. Large cancellations upon integration is the origin of a poor signal to noise ratio. We study three alternatives for this integration: the Gaussian approximation, the "telegraphic" approximation, and a novel expansion in terms of theory-dependent moments and universal coefficients. We have tested the methods for QCD at finite densities of heavy quarks. We find that for two of the approximations the results are extremely close—if not identical—to the full answer in the strong sign-problem regime.

Reconfiguration of Cortical Networks in MDD Uncovered by Multiscale Community Detection with fMRI.

PubMed

He, Ye; Lim, Sol; Fortunato, Santo; Sporns, Olaf; Zhang, Lei; Qiu, Jiang; Xie, Peng; Zuo, Xi-Nian

2018-04-01

Major depressive disorder (MDD) is known to be associated with altered interactions between distributed brain regions. How these regional changes relate to the reorganization of cortical functional systems, and their modulation by antidepressant medication, is relatively unexplored. To identify changes in the community structure of cortical functional networks in MDD, we performed a multiscale community detection algorithm on resting-state functional connectivity networks of unmedicated MDD (uMDD) patients (n = 46), medicated MDD (mMDD) patients (n = 38), and healthy controls (n = 50), which yielded a spectrum of multiscale community partitions. we selected an optimal resolution level by identifying the most stable community partition for each group. uMDD and mMDD groups exhibited a similar reconfiguration of the community structure of the visual association and the default mode systems but showed different reconfiguration profiles in the frontoparietal control (FPC) subsystems. Furthermore, the central system (somatomotor/salience) and 3 frontoparietal subsystems showed strengthened connectivity with other communities in uMDD but, with the exception of 1 frontoparietal subsystem, returned to control levels in mMDD. These findings provide evidence for reconfiguration of specific cortical functional systems associated with MDD, as well as potential effects of medication in restoring disease-related network alterations, especially those of the FPC system.

Revealing electronic open quantum systems with subsystem TDDFT

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

Krishtal, Alisa, E-mail: alisa.krishtal@rutgers.edu; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu

2016-03-28

Open quantum systems (OQSs) are perhaps the most realistic systems one can approach through simulations. In recent years, describing OQSs with Density Functional Theory (DFT) has been a prominent avenue of research with most approaches based on a density matrix partitioning in conjunction with an ad-hoc description of system-bath interactions. We propose a different theoretical approach to OQSs based on partitioning of the electron density. Employing the machinery of subsystem DFT (and its time-dependent extension), we provide a novel way of isolating and analyzing the various terms contributing to the coupling between the system and the surrounding bath. To illustratemore » the theory, we provide numerical simulations on a toy system (a molecular dimer) and on a condensed phase system (solvated excimer). The simulations show that non-Markovian dynamics in the electronic system-bath interactions are important in chemical applications. For instance, we show that the superexchange mechanism of transport in donor-bridge-acceptor systems is a non-Markovian interaction between the donor-acceptor (OQS) with the bridge (bath) which is fully characterized by real-time subsystem time-dependent DFT.« less

Revealing electronic open quantum systems with subsystem TDDFT.

PubMed

Krishtal, Alisa; Pavanello, Michele

2016-03-28

Open quantum systems (OQSs) are perhaps the most realistic systems one can approach through simulations. In recent years, describing OQSs with Density Functional Theory (DFT) has been a prominent avenue of research with most approaches based on a density matrix partitioning in conjunction with an ad-hoc description of system-bath interactions. We propose a different theoretical approach to OQSs based on partitioning of the electron density. Employing the machinery of subsystem DFT (and its time-dependent extension), we provide a novel way of isolating and analyzing the various terms contributing to the coupling between the system and the surrounding bath. To illustrate the theory, we provide numerical simulations on a toy system (a molecular dimer) and on a condensed phase system (solvated excimer). The simulations show that non-Markovian dynamics in the electronic system-bath interactions are important in chemical applications. For instance, we show that the superexchange mechanism of transport in donor-bridge-acceptor systems is a non-Markovian interaction between the donor-acceptor (OQS) with the bridge (bath) which is fully characterized by real-time subsystem time-dependent DFT.

Revealing electronic open quantum systems with subsystem TDDFT

NASA Astrophysics Data System (ADS)

Krishtal, Alisa; Pavanello, Michele

2016-03-01

Open quantum systems (OQSs) are perhaps the most realistic systems one can approach through simulations. In recent years, describing OQSs with Density Functional Theory (DFT) has been a prominent avenue of research with most approaches based on a density matrix partitioning in conjunction with an ad-hoc description of system-bath interactions. We propose a different theoretical approach to OQSs based on partitioning of the electron density. Employing the machinery of subsystem DFT (and its time-dependent extension), we provide a novel way of isolating and analyzing the various terms contributing to the coupling between the system and the surrounding bath. To illustrate the theory, we provide numerical simulations on a toy system (a molecular dimer) and on a condensed phase system (solvated excimer). The simulations show that non-Markovian dynamics in the electronic system-bath interactions are important in chemical applications. For instance, we show that the superexchange mechanism of transport in donor-bridge-acceptor systems is a non-Markovian interaction between the donor-acceptor (OQS) with the bridge (bath) which is fully characterized by real-time subsystem time-dependent DFT.

Ion distribution and selectivity of ionic liquids in microporous electrodes.

PubMed

Neal, Justin N; Wesolowski, David J; Henderson, Douglas; Wu, Jianzhong

2017-05-07

The energy density of an electric double layer capacitor, also known as supercapacitor, depends on ion distributions in the micropores of its electrodes. Herein we study ion selectivity and partitioning of symmetric, asymmetric, and mixed ionic liquids among different pores using the classical density functional theory. We find that a charged micropore in contact with mixed ions of the same valence is always selective to the smaller ions, and the ion selectivity, which is strongest when the pore size is comparable to the ion diameters, drastically falls as the pore size increases. The partitioning behavior in ionic liquids is fundamentally different from those corresponding to ion distributions in aqueous systems whereby the ion selectivity is dominated by the surface energy and entropic effects insensitive to the degree of confinement.

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.

Quantum statistical mechanics of dense partially ionized hydrogen.

NASA Technical Reports Server (NTRS)

Dewitt, H. E.; Rogers, F. J.

1972-01-01

The theory of dense hydrogenic plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. In this theory, the effective interaction between any two charges is the dynamic screened potential obtained from the plasma dielectric function. We make the static approximation; and we carry out detailed numerical calculations with the bound and scattering states of the Debye potential, using the Beth-Uhlenbeck form of the quantum second virial coefficient. We compare our results with calculations from the Saha equation.

Predictions of the physicochemical properties of amino acid side chain analogs using molecular simulation.

PubMed

Ahmed, Alauddin; Sandler, Stanley I

2016-03-07

A candidate drug compound is released for clinical trails (in vivo activity) only if its physicochemical properties meet desirable bioavailability and partitioning criteria. Amino acid side chain analogs play vital role in the functionalities of protein and peptides and as such are important in drug discovery. We demonstrate here that the predictions of solvation free energies in water, in 1-octanol, and self-solvation free energies computed using force field-based expanded ensemble molecular dynamics simulation provide good accuracy compared to existing empirical and semi-empirical methods. These solvation free energies are then, as shown here, used for the prediction of a wide range of physicochemical properties important in the assessment of bioavailability and partitioning of compounds. In particular, we consider here the vapor pressure, the solubility in both water and 1-octanol, and the air-water, air-octanol, and octanol-water partition coefficients of amino acid side chain analogs computed from the solvation free energies. The calculated solvation free energies using different force fields are compared against each other and with available experimental data. The protocol here can also be used for a newly designed drug and other molecules where force field parameters and charges are obtained from density functional theory.

Trophic groups and modules: two levels of group detection in food webs.

PubMed

Gauzens, Benoit; Thébault, Elisa; Lacroix, Gérard; Legendre, Stéphane

2015-05-06

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. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

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.

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.

Multicomponent density functional theory embedding formulation.

PubMed

Culpitt, Tanner; Brorsen, Kurt R; Pak, Michael V; Hammes-Schiffer, Sharon

2016-07-28

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF(-) molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

Multicomponent density functional theory embedding formulation

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

Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density ismore » separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.« less

Statistical aspects of the Klein-Gordon oscillator in the frame work of GUP

NASA Astrophysics Data System (ADS)

Khosropour, B.

2018-01-01

Investigation in perturbative string theory and quantum gravity suggest that there is a measurable minimal length in nature. In this work, according to generalized uncertainty principle, we study the statistical characteristics of Klein-Gordon Oscillator (KLO). The modified energy spectrum of the KLO are obtained. The generalized thermodynamical quantities of the KLO such as partition function, mean energy and entropy are calculated by using the modified energy spectrum.

Symbolic Dynamics of Reanalysis Data

NASA Astrophysics Data System (ADS)

Larson, J. W.; Dickens, P. M.

2003-12-01

Symbolic dynamics1 is the study of sequences of symbols belonging to a discrete set of elements, the most commmon example being a sequence of ones and zeroes. Often the set of symbols is derived from a timeseries of a continuous variable through the introduction of a partition function--a process called symbolization. Symbolic dynamics has been used widely in the physical sciences; a geophysical example being the application of C1 and C2 complexity2 to hourly precipitation station data3. The C1 and C2 complexities are computed by examining subsequences--or words--of fixed length L in the limit of large values of L. Recent advances in information theory have led to techniques focused on the growth rate of the Shannon entropy and its asymptotic behavior in the limit of long words--levels of entropy convergence4. The result is a set of measures one can use to quantify the amount of memory stored in the sequence, whether or not an observer is able to synchronize to the sequence, and with what confidence it may be predicted. These techniques may also be used to uncover periodic behavior in the sequence. We are currently applying complexity theory and levels of entropy convergence to gridpoint timeseries from the NCAR/NCEP 50-year reanalysis5. Topics to be discussed include: a brief introduction to symbolic dynamics; a description of the partition function/symbolization strategy; a discussion of C1 and C2 complexity and entropy convergence rates and their utility; and example applications of these techniques to NCAR/NCEP 50-reanalyses gridpoint timeseries, resulting in maps of C1 and C2 complexities and entropy convergence rates. Finally, we will discuss how these results may be used to validate climate models. 1{Hao, Bai-Lin, Elementary Symbolic Dynamics and Chaos in Dissipative Systems, Wold Scientific, Singapore (1989)} 2{d'Alessandro, G. and Politi, A., Phys. Rev. Lett., 64, 1609-1612 (1990).} 3{Elsner, J. and Tsonis, A., J. Atmos. Sci., 50, 400-405 (1993).} 4{Crutchfield, J. and Feldman, D., Chaos, {bf 13}, 25-54 (2003).} 5{Kalnay, E.~, Kanamitsu, M.~, Kistler, R.~, Collins, W.~, Deaven, D.~, Gandin, L.~, Iredell, M.~, Saha, S.~, White, G.~, Woolen, J.~, Zhu, Y.~, Chelliah, M.~, Ebisuzaki, W.~, Higgins, W.~, Janowiak, J.~, Mo, K.~C.~, Ropelewski, C.~, Wang, J.~, Leetmaa, A.~, Reynolds, R.~, Jenne, R.~, and Joseph, D.~, Bull. Amer. Met. Soc., 77, 437-471 (1996).}

Effect of biofilm coatings at metal-oxide/water interfaces I: Pb(II) and Zn(II) partitioning and speciation at Shewanella oneidensis/metal-oxide/water interfaces

DOE PAGES

Wang, Yingge; Gelabert, Alexandre; Michel, F. Marc; ...

2016-05-30

Microbial biofilms are often present as coatings on metal-oxide surfaces in natural and industrial environments and may induce significant changes in the partitioning behavior and speciation of aqueous metal ions, which in turn can impact their transport and fate. In this study, long-period X-ray standing wave-fluorescence yield (LP-XSW-FY) spectroscopy was used to measure under in situ conditions the partitioning of aqueous Pb(II) and Zn(II) between multilayer Shewanella oneidensis MR-1 biofilms and highly polished, oriented single-crystal surfaces of α-Al 2O 3 and α-Fe 2O 3 as a function of metal-ion concentration and time at pH 6.0. We show that after 3-hmore » exposure time, Pb(II) binds preferentially to the alpha-Al 2O 3 (1-102) and α-Fe 2O 3 (0001) surfaces at low Pb concentration ([Pb] = 10 –7 M) and then increasingly partitions into the biofilm coatings at higher concentrations (10 –6 to 10 –4 M). In contrast, Zn(II) partitions preferentially into the biofilm coating for both surfaces at all Zn concentrations studied (10 –7 to 10 –4 M). In comparison, the α-Al 2O 3 (0001) surface has a low affinity for both Pb(II) and Zn(II), and the biofilm coatings are the dominant sink for both ions. These findings suggest that in the presence of S. oneidensis biofilm coatings, α-Al 2O 3 (0001) is the least reactive surface for Pb(II) and Zn(II) compared to α-Al 2O 3 (1-102) and α-Fe 2O 3 (0001). They also show that Zn(II) has a lower affinity than Pb(II) for reactive sites on α-Al 2O 3 (1-102) and α-Fe 2O 3 (0001) at [Me(II)] of 10 –7 M; at 10 –5 M, the bulk of the metal ions partition into the biofilm coatings. At longer exposure times (20-24 h), both Pb(II) and Zn(II) increasingly partition to the metal-oxide surfaces at [Me(II)] = 10 –5 M and pH 6.0, indicating possible reaction/diffusion-controlled sorption processes. Pb L-III-edge and Zn K-edge grazing-incidence extended X-ray absorption fine structure (GI-EXAFS) measurements suggest that both Pb(II) and Zn(II) ions may be complexed by carboxyl groups in S. oneidensis biofilms after 3-h exposure at pH 6.0 and [Me(II)] = 10 –5 M. In contrast with Burkholderia cepacia, which was used in our previous studies of monolayer biofilm-coated metal-oxide surfaces (Templeton et al., 2001), S. oneidensis MR-1 forms relatively thick biofilm coatings (6-20 μm) that are rich in reactive functional groups and are expected to dominate metal-ion adsorption. Lastly, our results show that even thick and highly reactive biofilms like S. oneidensis do not cause much change in the intrinsic chemical reactivities of the underlying metal-oxide surfaces with respect to aqueous Pb(II) and Zn(II) and don't block reactive sites on the metal-oxide surfaces; instead they reduce the rate of Pb(II) and Zn(II) sorption onto these surfaces.« less

Effect of biofilm coatings at metal-oxide/water interfaces I: Pb(II) and Zn(II) partitioning and speciation at Shewanella oneidensis/metal-oxide/water interfaces

NASA Astrophysics Data System (ADS)

Wang, Yingge; Gélabert, Alexandre; Michel, F. Marc; Choi, Yongseong; Gescher, Johannes; Ona-Nguema, Georges; Eng, Peter J.; Bargar, John R.; Farges, Francois; Spormann, Alfred M.; Brown, Gordon E.

2016-09-01

Microbial biofilms are often present as coatings on metal-oxide surfaces in natural and industrial environments and may induce significant changes in the partitioning behavior and speciation of aqueous metal ions, which in turn can impact their transport and fate. In this study, long-period X-ray standing wave-fluorescence yield (LP-XSW-FY) spectroscopy was used to measure under in situ conditions the partitioning of aqueous Pb(II) and Zn(II) between multilayer Shewanella oneidensis MR-1 biofilms and highly polished, oriented single-crystal surfaces of α-Al2O3 and α-Fe2O3 as a function of metal-ion concentration and time at pH 6.0. We show that after 3-h exposure time, Pb(II) binds preferentially to the α-Al2O3 (1-102) and α-Fe2O3 (0 0 0 1) surfaces at low Pb concentration ([Pb] = 10-7 M) and then increasingly partitions into the biofilm coatings at higher concentrations (10-6 to 10-4 M). In contrast, Zn(II) partitions preferentially into the biofilm coating for both surfaces at all Zn concentrations studied (10-7 to 10-4 M). In comparison, the α-Al2O3 (0 0 0 1) surface has a low affinity for both Pb(II) and Zn(II), and the biofilm coatings are the dominant sink for both ions. These findings suggest that in the presence of S. oneidensis biofilm coatings, α-Al2O3 (0 0 0 1) is the least reactive surface for Pb(II) and Zn(II) compared to α-Al2O3 (1-102) and α-Fe2O3 (0 0 0 1). They also show that Zn(II) has a lower affinity than Pb(II) for reactive sites on α-Al2O3 (1-102) and α-Fe2O3 (0 0 0 1) at [Me(II)] of 10-7 M; at 10-5 M, the bulk of the metal ions partition into the biofilm coatings. At longer exposure times (20-24 h), both Pb(II) and Zn(II) increasingly partition to the metal-oxide surfaces at [Me(II)] = 10-5 M and pH 6.0, indicating possible reaction/diffusion-controlled sorption processes. Pb LIII-edge and Zn K-edge grazing-incidence extended X-ray absorption fine structure (GI-EXAFS) measurements suggest that both Pb(II) and Zn(II) ions may be complexed by carboxyl groups in S. oneidensis biofilms after 3-h exposure at pH 6.0 and [Me(II)] = 10-5 M. In contrast with Burkholderia cepacia, which was used in our previous studies of monolayer biofilm-coated metal-oxide surfaces (Templeton et al., 2001), S. oneidensis MR-1 forms relatively thick biofilm coatings (6-20 μm) that are rich in reactive functional groups and are expected to dominate metal-ion adsorption. Our results show that even thick and highly reactive biofilms like S. oneidensis do not cause much change in the intrinsic chemical reactivities of the underlying metal-oxide surfaces with respect to aqueous Pb(II) and Zn(II) and don't block reactive sites on the metal-oxide surfaces; instead they reduce the rate of Pb(II) and Zn(II) sorption onto these surfaces.

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.

Modeling the sound transmission between rooms coupled through partition walls by using a diffusion model.

PubMed

Billon, Alexis; Foy, Cédric; Picaut, Judicaël; Valeau, Vincent; Sakout, Anas

2008-06-01

In this paper, a modification of the diffusion model for room acoustics is proposed to account for sound transmission between two rooms, a source room and an adjacent room, which are coupled through a partition wall. A system of two diffusion equations, one for each room, together with a set of two boundary conditions, one for the partition wall and one for the other walls of a room, is obtained and numerically solved. The modified diffusion model is validated by numerical comparisons with the statistical theory for several coupled-room configurations by varying the coupling area surface, the absorption coefficient of each room, and the volume of the adjacent room. An experimental comparison is also carried out for two coupled classrooms. The modified diffusion model results agree very well with both the statistical theory and the experimental data. The diffusion model can then be used as an alternative to the statistical theory, especially when the statistical theory is not applicable, that is, when the reverberant sound field is not diffuse. Moreover, the diffusion model allows the prediction of the spatial distribution of sound energy within each coupled room, while the statistical theory gives only one sound level for each room.

Generalized fuzzy C-means clustering algorithm with improved fuzzy partitions.

PubMed

Zhu, Lin; Chung, Fu-Lai; Wang, Shitong

2009-06-01

The fuzziness index m has important influence on the clustering result of fuzzy clustering algorithms, and it should not be forced to fix at the usual value m = 2. In view of its distinctive features in applications and its limitation in having m = 2 only, a recent advance of fuzzy clustering called fuzzy c-means clustering with improved fuzzy partitions (IFP-FCM) is extended in this paper, and a generalized algorithm called GIFP-FCM for more effective clustering is proposed. By introducing a novel membership constraint function, a new objective function is constructed, and furthermore, GIFP-FCM clustering is derived. Meanwhile, from the viewpoints of L(p) norm distance measure and competitive learning, the robustness and convergence of the proposed algorithm are analyzed. Furthermore, the classical fuzzy c-means algorithm (FCM) and IFP-FCM can be taken as two special cases of the proposed algorithm. Several experimental results including its application to noisy image texture segmentation are presented to demonstrate its average advantage over FCM and IFP-FCM in both clustering and robustness capabilities.

Chaos synchronization basing on symbolic dynamics with nongenerating partition.

PubMed

Wang, Xingyuan; Wang, Mogei; Liu, Zhenzhen

2009-06-01

Using symbolic dynamics and information theory, we study the information transmission needed for synchronizing unidirectionally coupled oscillators. It is found that when sustaining chaos synchronization with nongenerating partition, the synchronization error will be larger than a critical value, although the required coupled channel capacity can be smaller than the case of using a generating partition. Then we show that no matter whether a generating or nongenerating partition is in use, a high-quality detector can guarantee the lead of the response oscillator, while the lag responding can make up the low precision of the detector. A practicable synchronization scheme basing on a nongenerating partition is also proposed in this paper.

The photochemical formation and gas-particle partitioning of oxidation products of decamethyl cyclopentasiloxane and decamethyl tetrasiloxane in the atmosphere

NASA Astrophysics Data System (ADS)

Chandramouli, Bharadwaj; Kamens, Richard M.

Decamethyl cyclopentasiloxane (D 5) and decamethyl tetrasiloxane (MD 2M) were injected into a smog chamber containing fine Arizona road dust particles (95% surface area <2.6 μM) and an urban smog atmosphere in the daytime. A photochemical reaction - gas-particle partitioning reaction scheme, was implemented to simulate the formation and gas-particle partitioning of hydroxyl oxidation products of D 5 and MD 2M. This scheme incorporated the reactions of D 5 and MD 2M into an existing urban smog chemical mechanism carbon bond IV and partitioned the products between gas and particle phase by treating gas-particle partitioning as a kinetic process and specifying an uptake and off-gassing rate. A photochemical model PKSS was used to simulate this set of reactions. A Langmuirian partitioning model was used to convert the measured and estimated mass-based partitioning coefficients ( KP) to a molar or volume-based form. The model simulations indicated that >99% of all product silanol formed in the gas-phase partition immediately to particle phase and the experimental data agreed with model predictions. One product, D 4TOH was observed and confirmed for the D 5 reaction and this system was modeled successfully. Experimental data was inadequate for MD 2M reaction products and it is likely that more than one product formed. The model set up a framework into which more reaction and partitioning steps can be easily added.

Reversed headspace analysis for characterization, identification, and analysis of solid and liquid matrices: Part I.

PubMed

Markelov, M; Bershevits, O

2006-03-01

This paper offers a methodology of an experimentally simple reversed headspace (RHS) analysis for measuring of matrix effects and their use for identification and characterization of condensed matrices such as pharmaceuticals, polymers, chromatographic packing, etc. applicable for both quality control monitoring and research and development investigation. In RHS methods, the matrix is spiked and equilibrated with a mixture of volatile chemicals containing various functional groups (molecular sensor array or MSA mixture). Headspace chromatograms of the same spikes of a sample and an empty vial are compared. Examination of basic headspace theory shows that matrix specific constants (M), rather than partition coefficients (K), can be calculated from the headspace chromatograms and M=(K-1)xbeta, where beta is a degree of matrix volume change during equilibration. Matrix specific constants can be plotted against any property of chemicals (polarity, dielectric constant, solubility parameter, vapor pressure, etc.) or just against a set of consecutive numbers, each representing a chemical in MSA. This plot is, in a sense, a molecular affinity spectrum (MAS) specific for a given matrix at a given temperature and is independent of an instrument. Changes in MAS that correspond to chemicals with a particular functional group give an insight to the type of differences between matrices and may quantitatively define them.

Equivalence of partition properties and determinacy

PubMed Central

Kechris, Alexander S.; Woodin, W. Hugh

1983-01-01

It is shown that, within L(ℝ), the smallest inner model of set theory containing the reals, the axiom of determinacy is equivalent to the existence of arbitrarily large cardinals below Θ with the strong partition property κ → (κ)κ. PMID:16593299

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.

Nitrogen and dry-matter partitioning in soybean plants during onset of and recovery from nitrogen stress

NASA Technical Reports Server (NTRS)

Tolley-Henry, L.; Raper, C. D. Jr; Raper CD, J. r. (Principal Investigator)

1986-01-01

The study tested the hypothesis that resupplying nitrogen after a period of nitrogen stress leads to restoration of the balance between root and shoot growth and normal functional activity. Nonnodulated soybean plants were grown hydroponically for 14 days with 1.0 mM NO3- in a complete nutrient solution. One set of plants was continued on the complete nutrient solution for 25 days; a second set was given 0.0 mM NO3- for 25 days; and the third set was given 0.0 mM NO3- for 10 days followed by transfer to the complete solution with 1.0 mM NO3- for 15 days. In continuously nitrogen-stressed plants, emergence and expansion of main-stem and branch leaves were severely inhibited as low nitrogen content limited further growth. This was followed by a shift in partitioning of dry matter from the leaves to the roots, resulting in an initial stimulation of root growth and a decreased shoot:root ratio. Reduced nitrogen also was redistributed from the leaves into the stem and roots. When nitrogen stress was relieved, leaf initiation and expansion were renewed. With the restoration of the balance between root and shoot function, the shoot:root ratio and distribution of reduced nitrogen within the plant organs returned to levels similar to those of nonstressed plants.

On the partition dimension of comb product of path and complete graph

NASA Astrophysics Data System (ADS)

Darmaji, Alfarisi, Ridho

2017-08-01

For a vertex v of a connected graph G(V, E) with vertex set V(G), edge set E(G) and S ⊆ V(G). Given an ordered partition Π = {S1, S2, S3, …, Sk} of the vertex set V of G, the representation of a vertex v ∈ V with respect to Π is the vector r(v|Π) = (d(v, S1), d(v, S2), …, d(v, Sk)), where d(v, Sk) represents the distance between the vertex v and the set Sk and d(v, Sk) = min{d(v, x)|x ∈ Sk}. A partition Π of V(G) is a resolving partition if different vertices of G have distinct representations, i.e., for every pair of vertices u, v ∈ V(G), r(u|Π) ≠ r(v|Π). The minimum k of Π resolving partition is a partition dimension of G, denoted by pd(G). Finding the partition dimension of G is classified to be a NP-Hard problem. In this paper, we will show that the partition dimension of comb product of path and complete graph. The results show that comb product of complete grapph Km and path Pn namely p d (Km⊳Pn)=m where m ≥ 3 and n ≥ 2 and p d (Pn⊳Km)=m where m ≥ 3, n ≥ 2 and m ≥ n.

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

Inverse participation ratios in the XX spin chain

NASA Astrophysics Data System (ADS)

Tsukerman, Emmanuel

2017-03-01

We continue the study of the inverse participation ratios (IPRs) of the XXZ Heisenberg spin chain initiated by Stéphan, Furukawa, Misguich, and Pasquier (2009) and continued by Misguich, Pasquier, and Luck (2016) by focusing on the case of the XX Heisenberg spin chain. For the ground state, Stéphan et al. note that calculating the IPR is equivalent to Dyson's constant term ex-conjecture. We express the IPRs of excited states as an apparently new "discrete" Hall inner product. We analyze this inner product using the theory of symmetric functions (Jack polynomials, Schur polynomials, the standard Hall inner product, and ωq ,t) to determine some exact expressions and asymptotics for IPRs. We show that IPRs can be indexed by partitions, and asymptotically the IPR of a partition is equal to that of the conjugate partition. We relate the IPRs to two other models from physics, namely, the circular symplectic ensemble of Dyson and the Dyson-Gaudin two-dimensional Coulomb lattice gas. Finally, we provide a description of the IPRs in terms of a signed count of diagonals of permutohedra.

Critical asymmetry in renormalization group theory for fluids.

PubMed

Zhao, Wei; Wu, Liang; Wang, Long; Li, Liyan; Cai, Jun

2013-06-21

The renormalization-group (RG) approaches for fluids are employed to investigate critical asymmetry of vapour-liquid equilibrium (VLE) of fluids. Three different approaches based on RG theory for fluids are reviewed and compared. RG approaches are applied to various fluid systems: hard-core square-well fluids of variable ranges, hard-core Yukawa fluids, and square-well dimer fluids and modelling VLE of n-alkane molecules. Phase diagrams of simple model fluids and alkanes described by RG approaches are analyzed to assess the capability of describing the VLE critical asymmetry which is suggested in complete scaling theory. Results of thermodynamic properties obtained by RG theory for fluids agree with the simulation and experimental data. Coexistence diameters, which are smaller than the critical densities, are found in the RG descriptions of critical asymmetries of several fluids. Our calculation and analysis show that the approach coupling local free energy with White's RG iteration which aims to incorporate density fluctuations into free energy is not adequate for VLE critical asymmetry due to the inadequate order parameter and the local free energy functional used in the partition function.

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.

Inference and Analysis of Population Structure Using Genetic Data and Network Theory.

PubMed

Greenbaum, Gili; Templeton, Alan R; Bar-David, Shirli

2016-04-01

Clustering individuals to subpopulations based on genetic data has become commonplace in many genetic studies. Inference about population structure is most often done by applying model-based approaches, aided by visualization using distance-based approaches such as multidimensional scaling. While existing distance-based approaches suffer from a lack of statistical rigor, model-based approaches entail assumptions of prior conditions such as that the subpopulations are at Hardy-Weinberg equilibria. Here we present a distance-based approach for inference about population structure using genetic data by defining population structure using network theory terminology and methods. A network is constructed from a pairwise genetic-similarity matrix of all sampled individuals. The community partition, a partition of a network to dense subgraphs, is equated with population structure, a partition of the population to genetically related groups. Community-detection algorithms are used to partition the network into communities, interpreted as a partition of the population to subpopulations. The statistical significance of the structure can be estimated by using permutation tests to evaluate the significance of the partition's modularity, a network theory measure indicating the quality of community partitions. To further characterize population structure, a new measure of the strength of association (SA) for an individual to its assigned community is presented. The strength of association distribution (SAD) of the communities is analyzed to provide additional population structure characteristics, such as the relative amount of gene flow experienced by the different subpopulations and identification of hybrid individuals. Human genetic data and simulations are used to demonstrate the applicability of the analyses. The approach presented here provides a novel, computationally efficient model-free method for inference about population structure that does not entail assumption of prior conditions. The method is implemented in the software NetStruct (available at https://giligreenbaum.wordpress.com/software/). Copyright © 2016 by the Genetics Society of America.

Quantum Probability Cancellation Due to a Single-Photon State

NASA Technical Reports Server (NTRS)

Ou, Z. Y.

1996-01-01

When an N-photon state enters a lossless symmetric beamsplitter from one input port, the photon distribution for the two output ports has the form of Bernouli Binormial, with highest probability at equal partition (N/2 at one outport and N/2 at the other). However, injection of a single photon state at the other input port can dramatically change the photon distribution at the outputs, resulting in zero probability at equal partition. Such a strong deviation from classical particle theory stems from quantum probability amplitude cancellation. The effect persists even if the N-photon state is replaced by an arbitrary state of light. A special case is the coherent state which corresponds to homodyne detection of a single photon state and can lead to the measurement of the wave function of a single photon state.

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.

Physical and geometrical aspects of de sitter interior of a gravastar

NASA Astrophysics Data System (ADS)

Morawiec, Pawel Jan

The principal motivation for the investigations reported in this thesis is the gravastar model for physical black holes. According to this model the final state of the gravitational collapse of cold super-dense stars with the mass greater than some critical value is a non-singular object called a gravastar. This thesis presents results related to the various aspects of the de Sitter interior of a gravastar. The main object of the research was a generalized rotating interior of a gravastar. It was shown that the rotation, characterized by the vorticity, is localized on the vortex line. The metric under considerations is the de Sitter metric, however in some variant of the oblate spheroidal coordinates. Additionally a cosmic string on the rotation axis is present. This new result is the de Sitter version of the Mazur string, which was obtained from the four dimensional Levi-Civita metric as the generalization of the three-dimensional cosmic string by Adler and Jackiw. Also, using analogy between rotation in the superfluid and the magnetic field we gave another example of the Cosmic No Hair Theorem, this time "no magnetic fields in de Sitter space". But we also have shown that when the de Sitter event horizon is replaced by a thin shell (with a finite thickness), as it is in the gravastar model, the non-vanishing magnetic field could be present. To our knowledge these are new results. In this thesis we have studied behavior of the massless Dirac field as an example of a matter field in the de Sitter spacetime in the vicinity of an event horizon. We found convenient to work in the frame of the optical geometry of the de Sitter space as it is related to the metric in the static coordinates through a conformal Weyl rescaling and the dynamics of the massless Dirac fields is conformally invariant. The fact that the spatial part of the metric in the optical geometry of de Sitter space is the constant negative curvature Lobachevski space (the Euclidean ant-de Sitter space) suggested the existenc of the emerging de Sitter quantum field theory and conformal field theory correspondence on the de Sitter event horizon. We have studied implications of this conjecture. According to the AdS/CFT correspondence prescription the functional integral over the matter fields described by the action with the properly chosen boundary terms defining the so called partition function as the functional of the boundary values of the matter fields is also the generating functional for the correlation functions in the conformal field theory on the boundary of AdS space. In the case of the optical geometry of the de Sitter space the boundary is the event horizon that is the boundary of its Lobachevski spatial part times time. We have chosen the action for the massless Dirac fields in the optical de Sitter geometry with appropriate surface term and subsequently we have evaluated the real time partition function as the functional of the carefully defined boundary values of the Dirac field. It turns out that this partition functional can be, indeed, interpreted as the generating functional of the real time conformal field theory correlation functions of the fermionic operators, dual to the fermionic fields on the boundary. This means that the conformal field theory correlation functions are evaluated as the vacuum expectation values of the chronologically ordered fermionic operator. This result demonstrates the emergence of the de Sitter/Conformal field theory correspondence on the de Sitter horizon. The presence of the negative curvature Lobachevski geometry in the spatial part of the optical geometry of the de Sitter space, is responsible for the effective one-dimensional behavior of the matter degrees of freedom and of the emergence of the de Sitter/Conformal field theory correspondence on the event horizon. Although we have demonstrated the existence of this correspondence for the fermionic fields only, we anticipate this result to be valid generally.

Gas/particle partitioning of 2-methyltetrols and levoglucosan at an urban site in Denver.

PubMed

Xie, Mingjie; Hannigan, Michael P; Barsanti, Kelley C

2014-01-01

In this study, a medium volume sampler incorporating quartz fiber filters (QFFs) and a polyurethane foam (PUF)/XAD/PUF sandwich (PXP) was used to collect 2-methyltetrols (isoprene tracer) and levoglucosan (biomass burning tracer) in gaseous and particle (PM2.5) phases. The measured gas/particle (G/P) partitioning coefficients (Kp,OMm) of 2-methyltetrols and levoglucosan were calculated and compared to their predicted G/P partitioning coefficients (Kp,OMt) based on an absorptive partitioning theory. The breakthrough experiments showed that gas-phase 2-methyltetrols and levoglucosan could be collected using the PXP or PUF adsorbent alone, with low breakthrough; however, the recoveries of levoglucosan in PXP samples were lower than 70% (average of 51.9–63.3%). The concentration ratios of 2-methyltetrols and levoglucosan in the gas phase to those in the particle phase were often close to or higher than unity in summer, indicating that these polar species are semi-volatile and their G/P partitioning should be considered when applying particle-phase data for source apportionment. The Kp,OMm values of 2-methyltetrols had small variability in summer Denver, which was ascribed to large variations in concentrations of particulate organic matter (5.14 ± 3.29 μg m–3) and small changes in ambient temperature (21.8 ± 4.05 °C). The regression between log Kp,OMm and log Kp,OMt suggested that the absorptive G/P partitioning theory could reasonably predict the measured G/P partitioning of levoglucosan in ambient samples.

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.

Biomass partitioning and its relationship with the environmental factors at the alpine steppe in Northern Tibet.

PubMed

Wu, Jianbo; Hong, Jiangtao; Wang, Xiaodan; Sun, Jian; Lu, Xuyang; Fan, Jihui; Cai, Yanjiang

2013-01-01

Alpine steppe is considered to be the largest grassland type on the Tibetan Plateau. This grassland contributes to the global carbon cycle and is sensitive to climate changes. The allocation of biomass in an ecosystem affects plant growth and the overall functioning of the ecosystem. However, the mechanism by which plant biomass is allocated on the alpine steppe remains unclear. In this study, biomass allocation and its relationship to environmental factors on the alpine grassland were studied by a meta-analysis of 32 field sites across the alpine steppe of the northern Tibetan Plateau. We found that there is less above-ground biomass (M A ) and below-ground biomass (M B ) in the alpine steppe than there is in alpine meadows and temperate grasslands. By contrast, the root-to-shoot ratio (R:S) in the alpine steppe is higher than it is in alpine meadows and temperate grasslands. Although temperature maintained the biomass in the alpine steppe, precipitation was found to considerably influence M A , M B , and R:S, as shown by ordination space partitioning. After standardized major axis (SMA) analysis, we found that allocation of biomass on the alpine steppe is supported by the allometric biomass partitioning hypothesis rather than the isometric allocation hypothesis. Based on these results, we believe that M A and M B will decrease as a result of the increased aridity expected to occur in the future, which will reduce the landscape's capacity for carbon storage.

The Endogenous-Exogenous Partition in Attribution Theory

ERIC Educational Resources Information Center

Kruglanski, Arie W.

1975-01-01

Within lay explanation of actions, several significant inferences are assumed to follow from the partition between endogenous and exogenous attributions. An endogenous action is judged to constitute an end in itself; an exogenous action is judged to serve as a means to some further end. (Editor/RK)

Application of Equilibrium Partitioning Theory to Soil PAH Contamination (External Review Draft)

EPA Science Inventory

In March 2004, ORD's Ecological Risk Assessment Support Center (ERASC) received a request from the Ecological Risk Assessment Forum (ERAF) to provide insight into the issue of whether equilibrium partitioning (EqP) techniques can be used to predict the toxicity of polycyclic arom...

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.

A Robustness Testing Campaign for IMA-SP Partitioning Kernels

NASA Astrophysics Data System (ADS)

Grixti, Stephen; Lopez Trecastro, Jorge; Sammut, Nicholas; Zammit-Mangion, David

2015-09-01

With time and space partitioned architectures becoming increasingly appealing to the European space sector, the dependability of partitioning kernel technology is a key factor to its applicability in European Space Agency projects. This paper explores the potential of the data type fault model, which injects faults through the Application Program Interface, in partitioning kernel robustness testing. This fault injection methodology has been tailored to investigate its relevance in uncovering vulnerabilities within partitioning kernels and potentially contributing towards fault removal campaigns within this domain. This is demonstrated through a robustness testing case study of the XtratuM partitioning kernel for SPARC LEON3 processors. The robustness campaign exposed a number of vulnerabilities in XtratuM, exhibiting the potential benefits of using such a methodology for the robustness assessment of partitioning kernels.

The Holographic F Theorem

NASA Astrophysics Data System (ADS)

Taylor, Marika; Woodhead, William

2017-12-01

The F theorem states that, for a unitary three dimensional quantum field theory, the F quantity defined in terms of the partition function on a three sphere is positive, stationary at fixed point and decreases monotonically along a renormalization group flow. We construct holographic renormalization group flows corresponding to relevant deformations of three-dimensional conformal field theories on spheres, working to quadratic order in the source. For these renormalization group flows, the F quantity at the IR fixed point is always less than F at the UV fixed point, but F increases along the RG flow for deformations by operators of dimension between 3/2 and 5/2. Therefore the strongest version of the F theorem is in general violated.

Local representation of the electronic dielectric response function

DOE PAGES

Lu, Deyu; Ge, Xiaochuan

2015-12-11

We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each occupied Wannier orbital using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as “bond polarizability,” on Wannier centers. We show that the locality of the bare response function is determined by the locality of three quantities: Wannier functions of the occupied manifold, the density matrix, and the Hamiltonian matrix. Furthermore, in systems with a gap, the bare dielectric response is exponentially localized,more » which supports the physical picture of the dielectric response function as a collection of interacting local responses that can be captured by a tight-binding model.« less

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.

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.

5D Super Yang-Mills on Y p, q Sasaki-Einstein Manifolds

NASA Astrophysics Data System (ADS)

Qiu, Jian; Zabzine, Maxim

2015-01-01

On any simply connected Sasaki-Einstein five dimensional manifold one can construct a super Yang-Mills theory which preserves at least two supersymmetries. We study the special case of toric Sasaki-Einstein manifolds known as Y p, q manifolds. We use the localisation technique to compute the full perturbative part of the partition function. The full equivariant result is expressed in terms of a certain special function which appears to be a curious generalisation of the triple sine function. As an application of our general result we study the large N behaviour for the case of single hypermultiplet in adjoint representation and we derive the N 3-behaviour in this case.

Electron number probability distributions for correlated wave functions.

PubMed

Francisco, E; Martín Pendás, A; Blanco, M A

2007-03-07

Efficient formulas for computing the probability of finding exactly an integer number of electrons in an arbitrarily chosen volume are only known for single-determinant wave functions [E. Cances et al., Theor. Chem. Acc. 111, 373 (2004)]. In this article, an algebraic method is presented that extends these formulas to the case of multideterminant wave functions and any number of disjoint volumes. The derived expressions are applied to compute the probabilities within the atomic domains derived from the space partitioning based on the quantum theory of atoms in molecules. Results for a series of test molecules are presented, paying particular attention to the effects of electron correlation and of some numerical approximations on the computed probabilities.

Evaluation of carbon isotope flux partitioning theory under simplified and controlled environmental conditions

USDA-ARS?s Scientific Manuscript database

Separation of the photosynthetic (Fp) and respiratory (Fr) fluxes of net CO2 exchange (Fn)remains a necessary step toward understanding the biological and physical controls on carbon cycling between the soil, biomass, and atmosphere. Despite recent advancements in stable carbon isotope partitioning ...

Spatially-partitioned many-body vortices

NASA Astrophysics Data System (ADS)

Klaiman, S.; Alon, O. E.

2016-02-01

A vortex in Bose-Einstein condensates is a localized object which looks much like a tiny tornado storm. It is well described by mean-field theory. In the present work we go beyond the current paradigm and introduce many-body vortices. These are made of spatially- partitioned clouds, carry definite total angular momentum, and are fragmented rather than condensed objects which can only be described beyond mean-field theory. A phase diagram based on a mean-field model assists in predicting the parameters where many-body vortices occur. Implications are briefly discussed.

The oxygen isotope partition function ratio of water and the structure of liquid water

USGS Publications Warehouse

O'Neil, J.R.; Adami, L.H.

1969-01-01

By means of the CO2-equilibration technique, the temperature dependence and absolute values of the oxygen isotope partition function ratio of liquid water have been determined, often at 1?? intervals, from -2 to 85??. A linear relationship between In (Q2/Q1) (H2O) and T-1 was obtained that is explicable in terms of the Bigeleisen-Mayer theory of isotopic fractionation. The data are incompatible with conventional, multicomponent mixture models of water because liquid water behaves isotopically as a singly structured homogeneous substance over the entire temperature range studied. A two-species model of water is proposed in which approximately 30% of the hydrogen bonds in ice are broken on melting at 0?? and in which this per cent of monomer changes by only a small amount over the entire liquid range. Because of the high precision and the fundamental property determined, the isotopic fractionation technique is particularly well suited to the detection of thermal anomalies. No anomalies were observed and those previously reported are ascribed to under-estimates of experimental error.

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.

Modular constraints on conformal field theories with currents

NASA Astrophysics Data System (ADS)

Bae, Jin-Beom; Lee, Sungjay; Song, Jaewon

2017-12-01

We study constraints coming from the modular invariance of the partition function of two-dimensional conformal field theories. We constrain the spectrum of CFTs in the presence of holomorphic and anti-holomorphic currents using the semi-definite programming. In particular, we find the bounds on the twist gap for the non-current primaries depend dramatically on the presence of holomorphic currents, showing numerous kinks and peaks. Various rational CFTs are realized at the numerical boundary of the twist gap, saturating the upper limits on the degeneracies. Such theories include Wess-Zumino-Witten models for the Deligne's exceptional series, the Monster CFT and the Baby Monster CFT. We also study modular constraints imposed by W -algebras of various type and observe that the bounds on the gap depend on the choice of W -algebra in the small central charge region.

Surface loading of a viscoelastic earth-I. General theory

NASA Astrophysics Data System (ADS)

Tromp, Jeroen; Mitrovica, Jerry X.

1999-06-01

We present a new normal-mode formalism for computing the response of an aspherical, self-gravitating, linear viscoelastic earth model to an arbitrary surface load. The formalism makes use of recent advances in the theory of the Earth's free oscillations, and is based upon an eigenfunction expansion methodology, rather than the tradi-tional Love-number approach to surface-loading problems. We introduce a surface-load representation theorem analogous to Betti's reciprocity relation in seismology. Taking advantage of this theorem and the biorthogonality of the viscoelastic modes, we determine the complete response to a surface load in the form of a Green's function. We also demonstrate that each viscoelastic mode has its own unique energy partitioning, which can be used to characterize it. In subsequent papers, we apply the theory to spherically symmetric and aspherical earth models.

Reflection states in Ding-Iohara-Miki algebra and brane-web for D-type quiver

NASA Astrophysics Data System (ADS)

Bourgine, J.-E.; Fukuda, M.; Matsuo, Y.; Zhu, R.-D.

2017-12-01

Reflection states are introduced in the vertical and horizontal modules of the Ding-Iohara-Miki (DIM) algebra (quantum toroidal gl_1 ). Webs of DIM representations are in correspondence with ( p, q)-web diagrams of type IIB string theory, under the identification of the algebraic intertwiner of Awata, Feigin and Shiraishi with the refined topological vertex. Extending the correspondence to the vertical reflection states, it is possible to engineer the N=1 quiver gauge theory of D-type (with unitary gauge groups). In this way, the Nekrasov instanton partition function is reproduced from the evaluation of expectation values of intertwiners. This computation leads to the identification of the vertical reflection state with the orientifold plane of string theory. We also provide a translation of this construction in the Iqbal-Kozcaz-Vafa refined topological vertex formalism.

Static assignment of complex stochastic tasks using stochastic majorization

NASA Technical Reports Server (NTRS)

Nicol, David; Simha, Rahul; Towsley, Don

1992-01-01

We consider the problem of statically assigning many tasks to a (smaller) system of homogeneous processors, where a task's structure is modeled as a branching process, and all tasks are assumed to have identical behavior. We show how the theory of majorization can be used to obtain a partial order among possible task assignments. Our results show that if the vector of numbers of tasks assigned to each processor under one mapping is majorized by that of another mapping, then the former mapping is better than the latter with respect to a large number of objective functions. In particular, we show how measurements of finishing time, resource utilization, and reliability are all captured by the theory. We also show how the theory may be applied to the problem of partitioning a pool of processors for distribution among parallelizable tasks.

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.

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

Rivasseau, Vincent, E-mail: vincent.rivasseau@th.u-psud.fr, E-mail: adrian.tanasa@ens-lyon.org; Tanasa, Adrian, E-mail: vincent.rivasseau@th.u-psud.fr, E-mail: adrian.tanasa@ens-lyon.org

The Loop Vertex Expansion (LVE) is a quantum field theory (QFT) method which explicitly computes the Borel sum of Feynman perturbation series. This LVE relies in a crucial way on symmetric tree weights which define a measure on the set of spanning trees of any connected graph. In this paper we generalize this method by defining new tree weights. They depend on the choice of a partition of a set of vertices of the graph, and when the partition is non-trivial, they are no longer symmetric under permutation of vertices. Nevertheless we prove they have the required positivity property tomore » lead to a convergent LVE; in fact we formulate this positivity property precisely for the first time. Our generalized tree weights are inspired by the Brydges-Battle-Federbush work on cluster expansions and could be particularly suited to the computation of connected functions in QFT. Several concrete examples are explicitly given.« less

Random walk to a nonergodic equilibrium concept

NASA Astrophysics Data System (ADS)

Bel, G.; Barkai, E.

2006-01-01

Random walk models, such as the trap model, continuous time random walks, and comb models, exhibit weak ergodicity breaking, when the average waiting time is infinite. The open question is, what statistical mechanical theory replaces the canonical Boltzmann-Gibbs theory for such systems? In this paper a nonergodic equilibrium concept is investigated, for a continuous time random walk model in a potential field. In particular we show that in the nonergodic phase the distribution of the occupation time of the particle in a finite region of space approaches U- or W-shaped distributions related to the arcsine law. We show that when conditions of detailed balance are applied, these distributions depend on the partition function of the problem, thus establishing a relation between the nonergodic dynamics and canonical statistical mechanics. In the ergodic phase the distribution function of the occupation times approaches a δ function centered on the value predicted based on standard Boltzmann-Gibbs statistics. The relation of our work to single-molecule experiments is briefly discussed.

A quantitative analysis of weak intermolecular interactions & quantum chemical calculations (DFT) of novel chalcone derivatives

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

Chavda, Bhavin R., E-mail: chavdabhavin9@gmail.com; Dubey, Rahul P.; Patel, Urmila H.

The novel chalcone derivatives have widespread applications in material science and medicinal industries. The density functional theory (DFT) is used to optimized the molecular structure of the three chalcone derivatives (M-I, II, III). The observed discrepancies between the theoretical and experimental (X-ray data) results attributed to different environments of the molecules, the experimental values are of the molecule in solid state there by subjected to the intermolecular forces, like non-bonded hydrogen bond interactions, where as isolated state in gas phase for theoretical studies. The lattice energy of all the molecules have been calculated using PIXELC module in Coulomb –London –Paulimore » (CLP) package and is partitioned into corresponding coulombic, polarization, dispersion and repulsion contributions. Lattice energy data confirm and strengthen the finding of the X-ray results that the weak but significant intermolecular interactions like C-H…O, Π- Π and C-H… Π plays an important role in the stabilization of crystal packing.« less

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.

Partition functions of thermally dissociating diatomic molecules and related momentum problem

NASA Astrophysics Data System (ADS)

Buchowiecki, Marcin

2017-11-01

The anharmonicity and ro-vibrational coupling in ro-vibrational partition functions of diatomic molecules are analyzed for the high temperatures of the thermal dissociation regime. The numerically exact partition functions and thermal energies are calculated. At the high temperatures the proper integration of momenta is important if the partition function of the molecule, understood as bounded system, is to be obtained. The problem of proper treatment of momentum is crucial for correctness of high temperature molecular simulations as the decomposition of simulated molecule have to be avoided; the analysis of O2, H2+, and NH3 molecules allows to show importance of βDe value.

Ambient gas-particle partitioning of atmospheric carbonyl at an urban site in Beijing

NASA Astrophysics Data System (ADS)

Shen, H.; Chen, Z.

2017-12-01

Carbonyls are important oxidation intermediates of hydrocarbons and major carcinogenic and genotoxic compounds in urban areas. While their health and climate impacts are primarily associated with their gas-particle conversion such as oligomers and brown carbon formation in particle phase, however, observations of their actual ambient gas-particle partitioning are sparse. In this study, the Sep-Pak DNPH-Silica Gel Cartridges and a four-channel particle sampler were used to collect carbonyls in gaseous and particle (PM2.5) phases simultaneously. Six carbonyls (formaldehyde, acetaldehyde, acetone, propionaldehyde and two dicarbonyls, glyoxal and methylglyoxal) of the ten observed in gas phase (plus butyraldehyde, methacrolein, methyl vinyl ketone, benzaldehyde) were detected in ambient particles. The measured gas/particle (G/P) partitioning coefficients (Kp,field) of the six carbonyls were calculated and compared to their predicted G/P partitioning coefficients (Kp,theor) based on the absorptive partitioning theory. The values of Kp,field are 105-106 times higher than Kp,theor and the Kp,field of the measured total carbonyls were determined to be as high as (0.3-11)×10-4 m3 µg-1, indicating that small carbonyls were much easier to enter the particle phase than previously expected and their distribution between gas and particles varied greatly with environmental conditions. The measured Kp,CHOCHO > Kp,CH3COCHO > Kp,CH3CH3CHO > Kp,CH3CHO ≈ Kp,HCHO > Kp,CH3COCH3, suggesting that the aldehyde group, to some extent, is more likely to promote the carbonyl compounds into particle phase than ketone group and methyl group. The variation trends of the measured G/P partitioning coefficients were very consistent and significantly correlated, and did not reflect the different salting effect for glyoxal and methylglyoxal ("salting-in" for glyoxal and "salting-out" for methylglyoxal), which indicated that the factors affecting the gas-particle partitioning of carbonyls in the ambient air may be similar in ambient urban atmosphere. These results contribute to a better understanding of the partitioning of small carbonyls in gaseous and particle phases as well as their health and climate impacts.

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.

DEVELOPMENT AND AVAILABILITY OF EQUILIBRIUM PARTITIONING SEDIMENT GUIDELINES (ESGS) FOR NONIONIC ORGANIC CONTAMINANTS, METALS MIXTURES, AND POLYCYCLIC AROMATIC HYDROCARBON (PAH) MIXTURES

EPA Science Inventory

Collaborative efforts between EPA's Office of Water and Office of Research and Development have resulted in the development of sediment guidelines based on equilibrium partitioning theory (EqP). The guidance available includes a technical support document, describing the derivat...

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.

REE Partition Coefficients from Synthetic Diogenite-Like Enstatite and the Implications of Petrogenetic Modeling

NASA Technical Reports Server (NTRS)

Schwandt, C. S.; McKay, G. A.

1996-01-01

Determining the petrogenesis of eucrites (basaltic achondrites) and diogenites (orthopyroxenites) and the possible links between the meteorite types was initiated 30 years ago by Mason. Since then, most investigators have worked on this question. A few contrasting theories have emerged, with the important distinction being whether or not there is a direct genetic link between eucrites and diogenites. One theory suggests that diogenites are cumulates resulting from the fractional crystallization of a parent magma with the eucrites crystallizing, from the residual magma after separation from the diogenite cumulates. Another model proposes that diogenites are cumulates formed from partial melts derived from a source region depleted by the prior generation of eucrite melts. It has also been proposed that the diogenites may not be directly linked to the eucrites and that they are cumulates derived from melts that are more orthopyroxene normative than the eucrites. This last theory has recently received more analytical and experimental support. One of the difficulties with petrogenetic modeling is that it requires appropriate partition coefficients for modeling because they are dependent on temperature, pressure, and composition. For this reason, we set out to determine minor- and trace-element partition coefficients for diogenite-like orthopyroxene. We have accomplished this task and now have enstatite/melt partition coefficients for Al, Cr, Ti, La, Ce, Nd, Sm, Eu, Dy, Er, Yb, and La.

Effective scheme for partitioning covalent bonds in density-functional embedding theory: From molecules to extended covalent systems.

PubMed

Huang, Chen; Muñoz-García, Ana Belén; Pavone, Michele

2016-12-28

Density-functional embedding theory provides a general way to perform multi-physics quantum mechanics simulations of large-scale materials by dividing the total system's electron density into a cluster's density and its environment's density. It is then possible to compute the accurate local electronic structures and energetics of the embedded cluster with high-level methods, meanwhile retaining a low-level description of the environment. The prerequisite step in the density-functional embedding theory is the cluster definition. In covalent systems, cutting across the covalent bonds that connect the cluster and its environment leads to dangling bonds (unpaired electrons). These represent a major obstacle for the application of density-functional embedding theory to study extended covalent systems. In this work, we developed a simple scheme to define the cluster in covalent systems. Instead of cutting covalent bonds, we directly split the boundary atoms for maintaining the valency of the cluster. With this new covalent embedding scheme, we compute the dehydrogenation energies of several different molecules, as well as the binding energy of a cobalt atom on graphene. Well localized cluster densities are observed, which can facilitate the use of localized basis sets in high-level calculations. The results are found to converge faster with the embedding method than the other multi-physics approach ONIOM. This work paves the way to perform the density-functional embedding simulations of heterogeneous systems in which different types of chemical bonds are present.

Computational Prediction of Kinetic Rate Constants

DTIC Science & Technology

2006-11-30

without requiring additional data. Zero-point energy ( ZPE ) anharmonicity has a large effect on the accuracy of approximate partition function estimates. If...the accurate ZPE is taken into account, separable approximation partition functions using the most accurate torsion treatment and harmonic treatments...for the remaining degrees of freedom agree with accurate QM partition functions to within a mean accuracy of 9%. If no ZPE anharmonicity correction

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.

Exact density functional and wave function embedding schemes based on orbital localization

NASA Astrophysics Data System (ADS)

Hégely, Bence; Nagy, Péter R.; Ferenczy, György G.; Kállay, Mihály

2016-08-01

Exact schemes for the embedding of density functional theory (DFT) and wave function theory (WFT) methods into lower-level DFT or WFT approaches are introduced utilizing orbital localization. First, a simple modification of the projector-based embedding scheme of Manby and co-workers [J. Chem. Phys. 140, 18A507 (2014)] is proposed. We also use localized orbitals to partition the system, but instead of augmenting the Fock operator with a somewhat arbitrary level-shift projector we solve the Huzinaga-equation, which strictly enforces the Pauli exclusion principle. Second, the embedding of WFT methods in local correlation approaches is studied. Since the latter methods split up the system into local domains, very simple embedding theories can be defined if the domains of the active subsystem and the environment are treated at a different level. The considered embedding schemes are benchmarked for reaction energies and compared to quantum mechanics (QM)/molecular mechanics (MM) and vacuum embedding. We conclude that for DFT-in-DFT embedding, the Huzinaga-equation-based scheme is more efficient than the other approaches, but QM/MM or even simple vacuum embedding is still competitive in particular cases. Concerning the embedding of wave function methods, the clear winner is the embedding of WFT into low-level local correlation approaches, and WFT-in-DFT embedding can only be more advantageous if a non-hybrid density functional is employed.

Inference and Analysis of Population Structure Using Genetic Data and Network Theory

PubMed Central

Greenbaum, Gili; Templeton, Alan R.; Bar-David, Shirli

2016-01-01

Clustering individuals to subpopulations based on genetic data has become commonplace in many genetic studies. Inference about population structure is most often done by applying model-based approaches, aided by visualization using distance-based approaches such as multidimensional scaling. While existing distance-based approaches suffer from a lack of statistical rigor, model-based approaches entail assumptions of prior conditions such as that the subpopulations are at Hardy-Weinberg equilibria. Here we present a distance-based approach for inference about population structure using genetic data by defining population structure using network theory terminology and methods. A network is constructed from a pairwise genetic-similarity matrix of all sampled individuals. The community partition, a partition of a network to dense subgraphs, is equated with population structure, a partition of the population to genetically related groups. Community-detection algorithms are used to partition the network into communities, interpreted as a partition of the population to subpopulations. The statistical significance of the structure can be estimated by using permutation tests to evaluate the significance of the partition’s modularity, a network theory measure indicating the quality of community partitions. To further characterize population structure, a new measure of the strength of association (SA) for an individual to its assigned community is presented. The strength of association distribution (SAD) of the communities is analyzed to provide additional population structure characteristics, such as the relative amount of gene flow experienced by the different subpopulations and identification of hybrid individuals. Human genetic data and simulations are used to demonstrate the applicability of the analyses. The approach presented here provides a novel, computationally efficient model-free method for inference about population structure that does not entail assumption of prior conditions. The method is implemented in the software NetStruct (available at https://giligreenbaum.wordpress.com/software/). PMID:26888080

Scheduling Independent Partitions in Integrated Modular Avionics Systems

PubMed Central

Du, Chenglie; Han, Pengcheng

2016-01-01

Recently the integrated modular avionics (IMA) architecture has been widely adopted by the avionics industry due to its strong partition mechanism. Although the IMA architecture can achieve effective cost reduction and reliability enhancement in the development of avionics systems, it results in a complex allocation and scheduling problem. All partitions in an IMA system should be integrated together according to a proper schedule such that their deadlines will be met even under the worst case situations. In order to help provide a proper scheduling table for all partitions in IMA systems, we study the schedulability of independent partitions on a multiprocessor platform in this paper. We firstly present an exact formulation to calculate the maximum scaling factor and determine whether all partitions are schedulable on a limited number of processors. Then with a Game Theory analogy, we design an approximation algorithm to solve the scheduling problem of partitions, by allowing each partition to optimize its own schedule according to the allocations of the others. Finally, simulation experiments are conducted to show the efficiency and reliability of the approach proposed in terms of time consumption and acceptance ratio. PMID:27942013

Calcic amphibole thermobarometry in metamorphic and igneous rocks: New calibrations based on plagioclase/amphibole Al-Si partitioning and amphibole/liquid Mg partitioning

NASA Astrophysics Data System (ADS)

Molina, J. F.; Moreno, J. A.; Castro, A.; Rodríguez, C.; Fershtater, G. B.

2015-09-01

Dependencies of plagioclase/amphibole Al-Si partitioning, DAl/Siplg/amp, and amphibole/liquid Mg partitioning, DMgamp/liq, on temperature, pressure and phase compositions are investigated employing robust regression methods based on MM-estimators. A database with 92 amphibole-plagioclase pairs - temperature range: 650-1050 °C; amphibole compositional limits: > 0.02 apfu (23O) Ti and > 0.05 apfu Al - and 148 amphibole-glass pairs - temperature range: 800-1100 °C; amphibole compositional limit: CaM4/(CaM4 + NaM4) > 0.75 - compiled from experiments in the literature was used for the calculations (amphibole normalization scheme: 13-CNK method).

Introductory lecture: interpreting and predicting Hofmeister salt ion and solute effects on biopolymer and model processes using the solute partitioning model.

PubMed

Record, M Thomas; Guinn, Emily; Pegram, Laurel; Capp, Michael

2013-01-01

Understanding how Hofmeister salt ions and other solutes interact with proteins, nucleic acids, other biopolymers and water and thereby affect protein and nucleic acid processes as well as model processes (e.g. solubility of model compounds) in aqueous solution is a longstanding goal of biophysical research. Empirical Hofmeister salt and solute "m-values" (derivatives of the observed standard free energy change for a model or biopolymer process with respect to solute or salt concentration m3) are equal to differences in chemical potential derivatives: m-value = delta(dmu2/dm3) = delta mu23, which quantify the preferential interactions of the solute or salt with the surface of the biopolymer or model system (component 2) exposed or buried in the process. Using the solute partitioning model (SPM), we dissect mu23 values for interactions of a solute or Hofmeister salt with a set of model compounds displaying the key functional groups of biopolymers to obtain interaction potentials (called alpha-values) that quantify the interaction of the solute or salt per unit area of each functional group or type of surface. Interpreted using the SPM, these alpha-values provide quantitative information about both the hydration of functional groups and the competitive interaction of water and the solute or salt with functional groups. The analysis corroborates and quantifies previous proposals that the Hofmeister anion and cation series for biopolymer processes are determined by ion-specific, mostly unfavorable interactions with hydrocarbon surfaces; the balance between these unfavorable nonpolar interactions and often-favorable interactions of ions with polar functional groups determine the series null points. The placement of urea and glycine betaine (GB) at opposite ends of the corresponding series of nonelectrolytes results from the favorable interactions of urea, and unfavorable interactions of GB, with many (but not all) biopolymer functional groups. Interaction potentials and local-bulk partition coefficients quantifying the distribution of solutes (e.g. urea, glycine betaine) and Hofmeister salt ions in the vicinity of each functional group make good chemical sense when interpreted in terms of competitive noncovalent interactions. These interaction potentials allow solute and Hofmeister (noncoulombic) salt effects on protein and nucleic acid processes to be interpreted or predicted, and allow the use of solutes and salts as probes of

Prediction of the air-water partition coefficient for perfluoro-2-methyl-3-pentanone using high-level Gaussian-4 composite theoretical methods.

PubMed

Rayne, Sierra; Forest, Kaya

2014-09-19

The air-water partition coefficient (Kaw) of perfluoro-2-methyl-3-pentanone (PFMP) was estimated using the G4MP2/G4 levels of theory and the SMD solvation model. A suite of 31 fluorinated compounds was employed to calibrate the theoretical method. Excellent agreement between experimental and directly calculated Kaw values was obtained for the calibration compounds. The PCM solvation model was found to yield unsatisfactory Kaw estimates for fluorinated compounds at both levels of theory. The HENRYWIN Kaw estimation program also exhibited poor Kaw prediction performance on the training set. Based on the resulting regression equation for the calibration compounds, the G4MP2-SMD method constrained the estimated Kaw of PFMP to the range 5-8 × 10(-6) M atm(-1). The magnitude of this Kaw range indicates almost all PFMP released into the atmosphere or near the land-atmosphere interface will reside in the gas phase, with only minor quantities dissolved in the aqueous phase as the parent compound and/or its hydrate/hydrate conjugate base. Following discharge into aqueous systems not at equilibrium with the atmosphere, significant quantities of PFMP will be present as the dissolved parent compound and/or its hydrate/hydrate conjugate base.

Time and Space Partition Platform for Safe and Secure Flight Software

NASA Astrophysics Data System (ADS)

Esquinas, Angel; Zamorano, Juan; de la Puente, Juan A.; Masmano, Miguel; Crespo, Alfons

2012-08-01

There are a number of research and development activities that are exploring Time and Space Partition (TSP) to implement safe and secure flight software. This approach allows to execute different real-time applications with different levels of criticality in the same computer board. In order to do that, flight applications must be isolated from each other in the temporal and spatial domains. This paper presents the first results of a partitioning platform based on the Open Ravenscar Kernel (ORK+) and the XtratuM hypervisor. ORK+ is a small, reliable realtime kernel supporting the Ada Ravenscar Computational model that is central to the ASSERT development process. XtratuM supports multiple virtual machines, i.e. partitions, on a single computer and is being used in the Integrated Modular Avionics for Space study. ORK+ executes in an XtratuM partition enabling Ada applications to share the computer board with other applications.

Reflections on conformal spectra

DOE PAGES

Kim, Hyungrok; Kravchuk, Petr; Ooguri, Hirosi

2016-04-29

Here, we use modular invariance and crossing symmetry of conformal field theory to reveal approximate reflection symmetries in the spectral decompositions of the partition function in two dimensions in the limit of large central charge and of the four-point function in any dimension in the limit of large scaling dimensions Δ 0 of external operators. We use these symmetries to motivate universal upper bounds on the spectrum and the operator product expansion coefficients, which we then derive by independent techniques. Some of the bounds for four-point functions are valid for finite Δ 0 as well as for large Δ 0.more » We discuss a similar symmetry in a large spacetime dimension limit. Finally, we comment on the analogue of the Cardy formula and sparse light spectrum condition for the four-point function.« less

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

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.

Possibilistic clustering for shape recognition

NASA Technical Reports Server (NTRS)

Keller, James M.; Krishnapuram, Raghu

1993-01-01

Clustering methods have been used extensively in computer vision and pattern recognition. Fuzzy clustering has been shown to be advantageous over crisp (or traditional) clustering in that total commitment of a vector to a given class is not required at each iteration. Recently fuzzy clustering methods have shown spectacular ability to detect not only hypervolume clusters, but also clusters which are actually 'thin shells', i.e., curves and surfaces. Most analytic fuzzy clustering approaches are derived from Bezdek's Fuzzy C-Means (FCM) algorithm. The FCM uses the probabilistic constraint that the memberships of a data point across classes sum to one. This constraint was used to generate the membership update equations for an iterative algorithm. Unfortunately, the memberships resulting from FCM and its derivatives do not correspond to the intuitive concept of degree of belonging, and moreover, the algorithms have considerable trouble in noisy environments. Recently, the clustering problem was cast into the framework of possibility theory. Our approach was radically different from the existing clustering methods in that the resulting partition of the data can be interpreted as a possibilistic partition, and the membership values may be interpreted as degrees of possibility of the points belonging to the classes. An appropriate objective function whose minimum will characterize a good possibilistic partition of the data was constructed, and the membership and prototype update equations from necessary conditions for minimization of our criterion function were derived. The ability of this approach to detect linear and quartic curves in the presence of considerable noise is shown.

Possibilistic clustering for shape recognition

NASA Technical Reports Server (NTRS)

Keller, James M.; Krishnapuram, Raghu

1992-01-01

Clustering methods have been used extensively in computer vision and pattern recognition. Fuzzy clustering has been shown to be advantageous over crisp (or traditional) clustering in that total commitment of a vector to a given class is not required at each iteration. Recently fuzzy clustering methods have shown spectacular ability to detect not only hypervolume clusters, but also clusters which are actually 'thin shells', i.e., curves and surfaces. Most analytic fuzzy clustering approaches are derived from Bezdek's Fuzzy C-Means (FCM) algorithm. The FCM uses the probabilistic constraint that the memberships of a data point across classes sum to one. This constraint was used to generate the membership update equations for an iterative algorithm. Unfortunately, the memberships resulting from FCM and its derivatives do not correspond to the intuitive concept of degree of belonging, and moreover, the algorithms have considerable trouble in noisy environments. Recently, we cast the clustering problem into the framework of possibility theory. Our approach was radically different from the existing clustering methods in that the resulting partition of the data can be interpreted as a possibilistic partition, and the membership values may be interpreted as degrees of possibility of the points belonging to the classes. We constructed an appropriate objective function whose minimum will characterize a good possibilistic partition of the data, and we derived the membership and prototype update equations from necessary conditions for minimization of our criterion function. In this paper, we show the ability of this approach to detect linear and quartic curves in the presence of considerable noise.

Optimal Clustering in Graphs with Weighted Edges: A Unified Approach to the Threshold Problem.

ERIC Educational Resources Information Center

Goetschel, Roy; Voxman, William

1987-01-01

Relations on a finite set V are viewed as weighted graphs. Using the language of graph theory, two methods of partitioning V are examined: selecting threshold values and applying them to a maximal weighted spanning forest, and using a parametric linear program to obtain a most adhesive partition. (Author/EM)

Executive Function Mechanisms of Theory of Mind

ERIC Educational Resources Information Center

Ahmed, Fayeza S.; Miller, L. Stephen

2011-01-01

This study examined the relationship between Executive Function (EF) and Theory of Mind (ToM) using the Delis-Kaplan Executive Function System (D-KEFS) and three tests of ToM (Reading the Mind in the Eyes test (RMET), Strange Stories test, and Faux Pas test). Separate regression analyses were conducted, and EF predictors varied by ToM test. No EF…

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%.

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.

Electromagnetic duality and entanglement anomalies

NASA Astrophysics Data System (ADS)

Donnelly, William; Michel, Ben; Wall, Aron C.

2017-08-01

Duality is an indispensable tool for describing the strong-coupling dynamics of gauge theories. However, its actual realization is often quite subtle: quantities such as the partition function can transform covariantly, with degrees of freedom rearranged in a nonlocal fashion. We study this phenomenon in the context of the electromagnetic duality of Abelian p -forms. A careful calculation of the duality anomaly on an arbitrary D -dimensional manifold shows that the effective actions agree exactly in odd D , while in even D they differ by a term proportional to the Euler number. Despite this anomaly, the trace of the stress tensor agrees between the dual theories. We also compute the change in the vacuum entanglement entropy under duality, relating this entanglement anomaly to the duality of an "edge mode" theory in two fewer dimensions. Previous work on this subject has led to conflicting results; we explain and resolve these discrepancies.

Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization.

PubMed

Ren, Jiajun; Yi, Yuanping; Shuai, Zhigang

2016-10-11

We propose an inner space perturbation theory (isPT) to replace the expensive iterative diagonalization in the standard density matrix renormalization group theory (DMRG). The retained reduced density matrix eigenstates are partitioned into the active and secondary space. The first-order wave function and the second- and third-order energies are easily computed by using one step Davidson iteration. Our formulation has several advantages including (i) keeping a balance between the efficiency and accuracy, (ii) capturing more entanglement with the same amount of computational time, (iii) recovery of the standard DMRG when all the basis states belong to the active space. Numerical examples for the polyacenes and periacene show that the efficiency gain is considerable and the accuracy loss due to the perturbation treatment is very small, when half of the total basis states belong to the active space. Moreover, the perturbation calculations converge in all our numerical examples.

Analytical theory of the hydrophobic effect of solutes in water.

PubMed

Urbic, Tomaz; Dill, Ken A

2017-09-01

We develop an analytical statistical-mechanical model for hydrophobic solvation in water. In this three-dimensional Mercedes-Benz-like model, two neighboring waters have three possible interaction states: a radial van der Waals interaction, a tetrahedral orientation-dependent hydrogen-bonding interaction, or no interaction. Nonpolar solutes are modeled as van der Waals particles of different radii. The model is sufficiently simple that we can calculate the partition function and thermal and volumetric properties of solvation versus temperature, pressure, and solute radius. Predictions are in good agreement with results of Monte Carlo simulations. And their trends agree with experiments on hydrophobic solute insertion. The theory shows that first-shell waters are more highly structured than bulk waters, because of hydrogen bonding, and that that structure melts out faster with temperature than it does in bulk waters. Because the theory is analytical, it can explore a broad range of solvation properties and anomalies of water, at minimal computational expense.

Analytical theory of the hydrophobic effect of solutes in water

NASA Astrophysics Data System (ADS)

Urbic, Tomaz; Dill, Ken A.

2017-09-01

We develop an analytical statistical-mechanical model for hydrophobic solvation in water. In this three-dimensional Mercedes-Benz-like model, two neighboring waters have three possible interaction states: a radial van der Waals interaction, a tetrahedral orientation-dependent hydrogen-bonding interaction, or no interaction. Nonpolar solutes are modeled as van der Waals particles of different radii. The model is sufficiently simple that we can calculate the partition function and thermal and volumetric properties of solvation versus temperature, pressure, and solute radius. Predictions are in good agreement with results of Monte Carlo simulations. And their trends agree with experiments on hydrophobic solute insertion. The theory shows that first-shell waters are more highly structured than bulk waters, because of hydrogen bonding, and that that structure melts out faster with temperature than it does in bulk waters. Because the theory is analytical, it can explore a broad range of solvation properties and anomalies of water, at minimal computational expense.

Wall-crossing between stable and co-stable ADHM data

NASA Astrophysics Data System (ADS)

Ohkawa, Ryo

2018-06-01

We prove formula between Nekrasov partition functions defined from stable and co-stable ADHM data for the plane following method by Nakajima and Yoshioka (Kyoto J Math 51(2):263-335, 2011) based on the theory of wall-crossing formula developed by Mochizuki (Donaldson type invariants for algebraic surfaces: transition of moduli stacks, Lecture notes in mathematics, vol 1972, Springer, Berlin, 2009). This formula is similar to conjectures by Ito et al. [J High Energy Phys 2013(5):045, 2013, (4.1), (4.2)] for A1 singularity.

Supersymmetric Casimir energy and SL(3,Z) transformations

NASA Astrophysics Data System (ADS)

Brünner, Frederic; Regalado, Diego; Spiridonov, Vyacheslav P.

2017-07-01

We provide a recipe to extract the supersymmetric Casimir energy of theories defined on primary Hopf surfaces directly from the superconformal index. It involves an SL(3,Z) transformation acting on the complex structure moduli of the background geometry. In particular, the known relation between Casimir energy, index and partition function emerges naturally from this framework, allowing rewriting of the latter as a modified elliptic hypergeometric integral. We show this explicitly for N=1 SQCD and N=4 supersymmetric Yang-Mills theory for all classical gauge groups, and conjecture that it holds more generally. We also use our method to derive an expression for the Casimir energy of the nonlagrangian N=2 SCFT with E6 flavour symmetry. Furthermore, we predict an expression for Casimir energy of the N=1 SP(2N) theory with SU(8) × U(1) flavour symmetry that is part of a multiple duality network, and for the doubled N=1 theory with enhanced E7 flavour symmetry.

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

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

Quantitative structure-activity relationship for the partition coefficient of hydrophobic compounds between silicone oil and air.

PubMed

Qu, Yanfei; Ma, Yongwen; Wan, Jinquan; Wang, Yan

2018-06-01

The silicon oil-air partition coefficients (K SiO/A ) of hydrophobic compounds are vital parameters for applying silicone oil as non-aqueous-phase liquid in partitioning bioreactors. Due to the limited number of K SiO/A values determined by experiment for hydrophobic compounds, there is an urgent need to model the K SiO/A values for unknown chemicals. In the present study, we developed a universal quantitative structure-activity relationship (QSAR) model using a sequential approach with macro-constitutional and micromolecular descriptors for silicone oil-air partition coefficients (K SiO/A ) of hydrophobic compounds with large structural variance. The geometry optimization and vibrational frequencies of each chemical were calculated using the hybrid density functional theory at the B3LYP/6-311G** level. Several quantum chemical parameters that reflect various intermolecular interactions as well as hydrophobicity were selected to develop QSAR model. The result indicates that a regression model derived from logK SiO/A , the number of non-hydrogen atoms (#nonHatoms) and energy gap of E LUMO and E HOMO (E LUMO -E HOMO ) could explain the partitioning mechanism of hydrophobic compounds between silicone oil and air. The correlation coefficient R 2 of the model is 0.922, and the internal and external validation coefficient, Q 2 LOO and Q 2 ext , are 0.91 and 0.89 respectively, implying that the model has satisfactory goodness-of-fit, robustness, and predictive ability and thus provides a robust predictive tool to estimate the logK SiO/A values for chemicals in application domain. The applicability domain of the model was visualized by the Williams plot.

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 .

How psychological framing affects economic market prices in the lab and field.

PubMed

Sonnemann, Ulrich; Camerer, Colin F; Fox, Craig R; Langer, Thomas

2013-07-16

A fundamental debate in social sciences concerns how individual judgments and choices, resulting from psychological mechanisms, are manifested in collective economic behavior. Economists emphasize the capacity of markets to aggregate information distributed among traders into rational equilibrium prices. However, psychologists have identified pervasive and systematic biases in individual judgment that they generally assume will affect collective behavior. In particular, recent studies have found that judged likelihoods of possible events vary systematically with the way the entire event space is partitioned, with probabilities of each of N partitioned events biased toward 1/N. Thus, combining events into a common partition lowers perceived probability, and unpacking events into separate partitions increases their perceived probability. We look for evidence of such bias in various prediction markets, in which prices can be interpreted as probabilities of upcoming events. In two highly controlled experimental studies, we find clear evidence of partition dependence in a 2-h laboratory experiment and a field experiment on National Basketball Association (NBA) and Federation Internationale de Football Association (FIFA World Cup) sports events spanning several weeks. We also find evidence consistent with partition dependence in nonexperimental field data from prediction markets for economic derivatives (guessing the values of important macroeconomic statistics) and horse races. Results in any one of the studies might be explained by a specialized alternative theory, but no alternative theories can explain the results of all four studies. We conclude that psychological biases in individual judgment can affect market prices, and understanding those effects requires combining a variety of methods from psychology and economics.

How psychological framing affects economic market prices in the lab and field

PubMed Central

Sonnemann, Ulrich; Camerer, Colin F.; Fox, Craig R.; Langer, Thomas

2013-01-01

A fundamental debate in social sciences concerns how individual judgments and choices, resulting from psychological mechanisms, are manifested in collective economic behavior. Economists emphasize the capacity of markets to aggregate information distributed among traders into rational equilibrium prices. However, psychologists have identified pervasive and systematic biases in individual judgment that they generally assume will affect collective behavior. In particular, recent studies have found that judged likelihoods of possible events vary systematically with the way the entire event space is partitioned, with probabilities of each of N partitioned events biased toward 1/N. Thus, combining events into a common partition lowers perceived probability, and unpacking events into separate partitions increases their perceived probability. We look for evidence of such bias in various prediction markets, in which prices can be interpreted as probabilities of upcoming events. In two highly controlled experimental studies, we find clear evidence of partition dependence in a 2-h laboratory experiment and a field experiment on National Basketball Association (NBA) and Federation Internationale de Football Association (FIFA World Cup) sports events spanning several weeks. We also find evidence consistent with partition dependence in nonexperimental field data from prediction markets for economic derivatives (guessing the values of important macroeconomic statistics) and horse races. Results in any one of the studies might be explained by a specialized alternative theory, but no alternative theories can explain the results of all four studies. We conclude that psychological biases in individual judgment can affect market prices, and understanding those effects requires combining a variety of methods from psychology and economics. PMID:23818628

Energetics of a two-phase model of lithospheric damage, shear localization and plate-boundary formation

NASA Astrophysics Data System (ADS)

Bercovici, David; Ricard, Yanick

2003-03-01

The two-phase theory for compaction and damage proposed by Bercovici et al. (2001a, J. Geophys. Res.,106, 8887-8906) employs a nonequilibrium relation between interfacial surface energy, pressure and viscous deformation, thereby providing a model for damage (void generation and microcracking) and a continuum description of weakening, failure and shear localization. Here we examine further variations of the model which consider (1) how interfacial surface energy, when averaged over the mixture, appears to be partitioned between phases; (2) how variability in deformational-work partitioning greatly facilitates localization; and (3) how damage and localization are manifested in heat output and bulk energy exchange. Microphysical considerations of molecular bonding and activation energy suggest that the apparent partitioning of surface energy between phases goes as the viscosity of the phases. When such partitioning is used in the two-phase theory, it captures the melt-compaction theory of McKenzie (1984, J. Petrol.,25, 713-765) exactly, as well as the void-damage theory proposed in a companion paper (Ricard & Bercovici, submitted). Calculations of 1-D shear localization with this variation of the theory still show at least three possible regimes of damage and localization: at low stress is weak localization with diffuse slowly evolving shear bands; at higher stress strong localization with narrow rapidly growing bands exists; and at yet higher shear stress it is possible for the system to undergo broadly distributed damage and no localization. However, the intensity of localization is strongly controlled by the variability of the deformational-work partitioning with dilation rate, represented by the parameter γ. For γ>> 1, extreme localization is allowed, with sharp profiles in porosity (weak zones), nearly discontinuous separation velocities and effectively singular dilation rates. Finally, the bulk heat output is examined for the 1-D system to discern how much deformational work is effectively stored as surface energy. In the high-stress, distributed-damage cases, heat output is reduced as more interfacial surface energy is created. Yet, in either the weak or strong localizing cases, the system always releases surface energy, regardless of the presence of damage or not, and thus slightly more heat is in fact released than energy is input through external work. Moreover, increased levels of damage (represented by the maximum work-partitioning f*) make the localizing system release surface energy faster as damage enhances phase separation and focusing of the porosity field, thus yielding more rapid loss of net interfacial surface area. However, when cases with different levels of damage are compared at similar stages of development (say, the peak porosity of the localization) it is apparent that increased damage causes smaller relative heat release and retards loss of net interfacial surface energy. The energetics and energy partitioning of this damage and shear-localization model are applied to estimating the energy costs of forming plate boundaries and generating plates from mantle convection.

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.

Wigner expansions for partition functions of nonrelativistic and relativistic oscillator systems

NASA Technical Reports Server (NTRS)

Zylka, Christian; Vojta, Guenter

1993-01-01

The equilibrium quantum statistics of various anharmonic oscillator systems including relativistic systems is considered within the Wigner phase space formalism. For this purpose the Wigner series expansion for the partition function is generalized to include relativistic corrections. The new series for partition functions and all thermodynamic potentials yield quantum corrections in terms of powers of h(sup 2) and relativistic corrections given by Kelvin functions (modified Hankel functions) K(sub nu)(mc(sup 2)/kT). As applications, the symmetric Toda oscillator, isotonic and singular anharmonic oscillators, and hindered rotators, i.e. oscillators with cosine potential, are addressed.

Correlation functions in first-order phase transitions

NASA Astrophysics Data System (ADS)

Garrido, V.; Crespo, D.

1997-09-01

Most of the physical properties of systems underlying first-order phase transitions can be obtained from the spatial correlation functions. In this paper, we obtain expressions that allow us to calculate all the correlation functions from the droplet size distribution. Nucleation and growth kinetics is considered, and exact solutions are obtained for the case of isotropic growth by using self-similarity properties. The calculation is performed by using the particle size distribution obtained by a recently developed model (populational Kolmogorov-Johnson-Mehl-Avrami model). Since this model is less restrictive than that used in previously existing theories, the result is that the correlation functions can be obtained for any dependence of the kinetic parameters. The validity of the method is tested by comparison with the exact correlation functions, which had been obtained in the available cases by the time-cone method. Finally, the correlation functions corresponding to the microstructure developed in partitioning transformations are obtained.

Real-Time Measurements of Gas/Particle Partitioning of Semivolatile Organic Compounds into Different Probe Particles in a Teflon Chamber

NASA Astrophysics Data System (ADS)

Liu, X.; Day, D. A.; Ziemann, P. J.; Krechmer, J. E.; Jimenez, J. L.

2017-12-01

The partitioning of semivolatile organic compounds (SVOCs) into and out of particles plays an essential role in secondary organic aerosol (SOA) formation and evolution. Most atmospheric models treat the gas/particle partitioning as an equilibrium between bulk gas and particle phases, despite potential kinetic limitations and differences in thermodynamics as a function of SOA and pre-existing OA composition. This study directly measures the partitioning of oxidized compounds in a Teflon chamber in the presence of single component seeds of different phases and polarities, including oleic acid, squalane, dioctyl sebacate, pentaethylene glycol, dry/wet ammonium sulfate, and dry/wet sucrose. The oxidized compounds are generated by a fast OH oxidation of a series of alkanols under high nitric oxide conditions. The observed SOA mass enhancements are highest with oleic acid, and lowest with wet ammonium sulfate and sucrose. A chemical ionization mass spectrometer (CIMS) was used to measure the decay of gas-phase organic nitrates, which reflects uptake by particles and chamber walls. We observed clear changes in equilibrium timescales with varying seed concentrations and in equilibrium gas-phase concentrations across different seeds. In general, the gas evolution can be reproduced by a kinetic box model that considers partitioning and evaporation with particles and chamber walls, except for the wet sucrose system. The accommodation coefficient and saturation mass concentration of each species in the presence of each seed are derived using the model. The changes in particle size distributions and composition monitored by a scanning mobility particle sizer (SMPS) and a high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) are investigated to probe the SOA formation mechanism. Based on these results, the applicability of partitioning theory to these systems and the relevant quantitative parameters, including the dependencies on seed particle composition, will be discussed.

Seasonal variations in atmospheric concentrations and gas-particle partitioning of PCDD/Fs and dioxin-like PCBs around industrial sites in Shanghai, China

NASA Astrophysics Data System (ADS)

Die, Qingqi; Nie, Zhiqiang; Liu, Feng; Tian, Yajun; Fang, Yanyan; Gao, Hefeng; Tian, Shulei; He, Jie; Huang, Qifei

2015-10-01

Gas and particle phase air samples were collected in summer and winter around industrial sites in Shanghai, China, to allow the concentrations, profiles, and gas-particle partitioning of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) and dioxin-like polychlorinated biphenyls (dl-PCBs) to be determined. The total 2,3,7,8-substituted PCDD/F and dl-PCB toxic equivalent (TEQ) concentrations were 14.2-182 fg TEQ/m3 (mean 56.8 fg TEQ/m3) in summer and 21.9-479 fg TEQ/m3 (mean 145 fg TEQ/m3) in winter. The PCDD/Fs tended to be predominantly in the particulate phase, while the dl-PCBs were predominantly found in the gas phase, and the proportions of all of the PCDD/F and dl-PCB congeners in the particle phase increased as the temperature decreased. The logarithms of the gas-particle partition coefficients correlated well with the subcooled liquid vapor pressures of the PCDD/Fs and dl-PCBs for most of the samples. Gas-particle partitioning of the PCDD/Fs deviated from equilibrium either in summer or winter close to local sources, and the Junge-Pankow model and predictions made using a model based on the octanol-air partition coefficient fitted the measured particulate PCDD/F fractions well, indicating that absorption and adsorption mechanism both contributed to the partitioning process. However, gas-particle equilibrium of the dl-PCBs was reached more easily in winter than in summer. The Junge-Pankow model predictions fitted the dl-PCB data better than did the predictions made using the model based on the octanol-air partition coefficient, indicating that adsorption mechanism made dominated contribution to the partitioning process.

Functional heterogeneity of conflict, error, task-switching, and unexpectedness effects within medial prefrontal cortex.

PubMed

Nee, Derek Evan; Kastner, Sabine; Brown, Joshua W

2011-01-01

The last decade has seen considerable discussion regarding a theoretical account of medial prefrontal cortex (mPFC) function with particular focus on the anterior cingulate cortex. The proposed theories have included conflict detection, error likelihood prediction, volatility monitoring, and several distinct theories of error detection. Arguments for and against particular theories often treat mPFC as functionally homogeneous, or at least nearly so, despite some evidence for distinct functional subregions. Here we used functional magnetic resonance imaging (fMRI) to simultaneously contrast multiple effects of error, conflict, and task-switching that have been individually construed in support of various theories. We found overlapping yet functionally distinct subregions of mPFC, with activations related to dominant error, conflict, and task-switching effects successively found along a rostral-ventral to caudal-dorsal gradient within medial prefrontal cortex. Activations in the rostral cingulate zone (RCZ) were strongly correlated with the unexpectedness of outcomes suggesting a role in outcome prediction and preparing control systems to deal with anticipated outcomes. The results as a whole support a resolution of some ongoing debates in that distinct theories may each pertain to corresponding distinct yet overlapping subregions of mPFC. Copyright © 2010 Elsevier Inc. All rights reserved.

Partitioning of a Falling Droplet's Energy After Surface Impact

NASA Astrophysics Data System (ADS)

Kern, Vanessa; Steen, Paul

2017-11-01

Understanding energy partitioning post-impact is a first step to understanding immersive flow-forming processes. Here we investigate the partitioning of kinetic energy into surface energies for capillary water droplets falling onto homogeneous prepared hydrophilic, hydrophobic and super-hydrophobic surfaces. We analyze high-speed images of the impact event. Pre-impact Weber numbers range from 0-15. After impact and initial spreading, the droplet's contact line pins. After pinning, there is a slow decay to the rest state. During this underdamped decay, the droplet's remaining kinetic energy partitions into a linear combination of mode shape energies. These mode shapes and their frequencies correspond to those of pinned sessile droplets from theory. The influence of impact energy on modes excited will be discussed.

Effects of Gas-Wall Partitioning in Teflon Tubing, Instrumentation and Other Materials on Time-Resolved Measurements of Gas-Phase Organic Compounds

NASA Astrophysics Data System (ADS)

Pagonis, D.; Deming, B.; Krechmer, J. E.; De Gouw, J. A.; Jimenez, J. L.; Ziemann, P. J.

2017-12-01

Recently it has been shown that gas-phase organic compounds partition to and from the walls of Teflon environmental chambers. This process is fast, reversible, and can be modeled as absorptive partitioning. Here these studies were extended to investigate gas-wall partitioning inside Teflon tubing by introducing step function changes in the concentration of compounds being sampled and measuring the delay in the response of a proton transfer reaction-mass spectrometer (PTR-MS). We find that these delays are significant for compounds with a saturation vapor concentration (c*) below 106 μg m-3, and that the Teflon tubing and the PTR-MS both contribute to the delays. Tubing delays range from minutes to hours under common sampling conditions and can be accurately predicted by a simple chromatography model across a range of tubing lengths and diameters, flow rates, compound functional groups, and c*. This method also allows one to determine the volatility-dependent response function of an instrument, which can be convolved with the output of the tubing model to correct for delays in instrument response time for these "sticky" compounds. This correction is expected to be of particular interest to researchers utilizing and developing chemical ionization mass spectrometry (CIMS) techniques, since many of the multifunctional organic compounds detected by CIMS show significant tubing and instrument delays. These results also enable better design of sampling systems, in particular when fast instrument response is needed, such as for rapid transients, aircraft, or eddy covariance measurements. Additional results presented here extend this method to quantify the relative sorptive capacities for other commonly used tubing materials, including PFA, FEP, PTFE, PEEK, glass, copper, stainless steel, and passivated steel.

Asymptotics of quantum weighted Hurwitz numbers

NASA Astrophysics Data System (ADS)

Harnad, J.; Ortmann, Janosch

2018-06-01

This work concerns both the semiclassical and zero temperature asymptotics of quantum weighted double Hurwitz numbers. The partition function for quantum weighted double Hurwitz numbers can be interpreted in terms of the energy distribution of a quantum Bose gas with vanishing fugacity. We compute the leading semiclassical term of the partition function for three versions of the quantum weighted Hurwitz numbers, as well as lower order semiclassical corrections. The classical limit is shown to reproduce the simple single and double Hurwitz numbers studied by Okounkov and Pandharipande (2000 Math. Res. Lett. 7 447–53, 2000 Lett. Math. Phys. 53 59–74). The KP-Toda τ-function that serves as generating function for the quantum Hurwitz numbers is shown to have the τ-function of Okounkov and Pandharipande (2000 Math. Res. Lett. 7 447–53, 2000 Lett. Math. Phys. 53 59–74) as its leading term in the classical limit, and, with suitable scaling, the same holds for the partition function, the weights and expectations of Hurwitz numbers. We also compute the zero temperature limit of the partition function and quantum weighted Hurwitz numbers. The KP or Toda τ-function serving as generating function for the quantum Hurwitz numbers are shown to give the one for Belyi curves in the zero temperature limit and, with suitable scaling, the same holds true for the partition function, the weights and the expectations of Hurwitz numbers.

Efficient implementation of the continuous-time hybridization expansion quantum impurity solver

NASA Astrophysics Data System (ADS)

Hafermann, Hartmut; Werner, Philipp; Gull, Emanuel

2013-04-01

Strongly correlated quantum impurity problems appear in a wide variety of contexts ranging from nanoscience and surface physics to material science and the theory of strongly correlated lattice models, where they appear as auxiliary systems within dynamical mean-field theory. Accurate and unbiased solutions must usually be obtained numerically, and continuous-time quantum Monte Carlo algorithms, a family of algorithms based on the stochastic sampling of partition function expansions, perform well for such systems. With the present paper we provide an efficient and generic implementation of the hybridization expansion quantum impurity solver, based on the segment representation. We provide a complete implementation featuring most of the recently developed extensions and optimizations. Our implementation allows one to treat retarded interactions and provides generalized measurement routines based on improved estimators for the self-energy and for vertex functions. The solver is embedded in the ALPS-DMFT application package. Catalogue identifier: AEOL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOL_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Use of the hybridization expansion impurity solvers requires citation of this paper. Use of any ALPS program requires citation of the ALPS [1] paper. No. of lines in distributed program, including test data, etc.: 650044 No. of bytes in distributed program, including test data, etc.: 20553265 Distribution format: tar.gz Programming language: C++/Python. Computer: Desktop PC, high-performance computers. Operating system: Unix, Linux, OSX, Windows. Has the code been vectorized or parallelized?: Yes, MPI parallelized. RAM: 1 GB Classification: 7.3. External routines: ALPS [1, 2, 3], BLAS [4, 5], LAPACK [6], HDF5 [7] Nature of problem: Quantum impurity models were originally introduced to describe a magnetic transition metal ion in a non-magnetic host metal. They are widely used today. In nanoscience they serve as representations of quantum dots and molecular conductors. In condensed matter physics, they are playing an increasingly important role in the description of strongly correlated electron materials, where the complicated many-body problem is mapped onto an auxiliary quantum impurity model in the context of dynamical mean-field theory, and its cluster and diagrammatic extensions. They still constitutes a non-trivial many-body problem, which takes into account the (possibly retarded) interaction between electrons occupying the impurity site. Electrons are allowed to dynamically hop on and off the impurity site, which is described by a time-dependent hybridization function. Solution method: The quantum impurity model is solved using a continuous-time quantum Monte Carlo algorithm which is based on a perturbation expansion of the partition function in the impurity-bath hybridization. Monte Carlo configurations are represented as segments on the imaginary time interval and individual terms correspond to Feynman diagrams which are stochastically sampled to all orders using a Metropolis algorithm. For a detailed review on the method, we refer the reader to [8]. Running time: 1-8 h. B. Bauer, L. D. Carr, H. G. Evertz, A. Feiguin, J. Freire, S. Fuchs, L. Gamper, J. Gukelberger, E. Gull, S. Guertler, A. Hehn, R. Igarashi, S. V. Isakov, D. Koop, P. N. Ma, P. Mates, H. Matsuo, O. Parcollet, G. Pawlowski, J. D. Picon, L. Pollet, E. Santos, V. W. Scarola, U. Schollwöck, C. Silva, B. Surer, S. Todo, S. Trebst, M. Troyer, M. L. Wall, P. Werner and S. Wessel, Journal of Statistical Mechanics: Theory and Experiment 2011, P05001 (2011). F. Alet, P. Dayal, A. Grzesik, A. Honecker, M. Körner, A. Läuchli, S. R. Manmana, I. P. McCulloch, F. Michel, R. M. Noack, G. Schmid, U. Schollwöck, F. Stöckli, S. Todo, S. Trebst, M. Troyer, P. Werner, S. Wessel, J. Phys. Soc. Japan 74S (2005) 30. A. Albuquerque, F. Alet, P. Corboz, P. Dayal, A. Feiguin, S. Fuchs, L. Gamper, E. Gull, S. Gürtler, A. Honecker, R. Igarashi, M. Körner, A. Kozhevnikov, A. Láuchli, S. Manmana, M. Matsumoto, I. McCulloch, F. Michel, R. Noack, G. Pawlowski, L. Pollet, T. Pruschke, U. Schollwöck, S. Todo, S. Trebst, M. Troyer, P. Werner and S. Wessel, J. Magn. Magn. Mater. 310, 1187 (2007), proceedings of the 17th International Conference on Magnetism The International Conference on Magnetism. C. L. Lawson, R. J. Hanson, D. R. Kincaid, and F. T. Krogh, ACM Transactions on Mathematical Software 5, 324 (1979). L. S. Blackford, J. Demmel, I. Du, G. Henry, M. Heroux, L. Kaufman, A. Lumsdaine, A. Petitet, and R. C. Whaley, ACM Trans. Math. Softw. 28, 135 (2002). E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney, and D. Sorensen, LAPACK Users’ Guide, 3rd ed. (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1999). The HDF Group, Hierarchical data format version 5, http://www.hdfgroup.org/HDF5 (2000-2010). E. Gull, A. J. Millis, A. I. Lichtenstein, A. N. Rubtsov, M. Troyer and P. Werner, Rev. Mod. Phys. 83, 349 (2011).

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).

An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range

NASA Astrophysics Data System (ADS)

Gloor, Guy J.; Jackson, George; Blas, Felipe J.; del Río, Elvira Martín; de Miguel, Enrique

2004-12-01

A Helmholtz free energy density functional is developed to describe the vapor-liquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials of variable range (SAFT-VR) for the homogenous fluid [A. Gil-Villegas, A. Galindo, P. J. Whitehead, S. J. Mills, G. Jackson, and A. N. Burgess, J. Chem. Phys. 106, 4168 (1997)]. A standard perturbative density functional theory (DFT) is constructed by partitioning the free energy density into a reference term (which incorporates all of the short-range interactions, and is treated locally) and an attractive perturbation (which incorporates the long-range dispersion interactions). In our previous work [F. J. Blas, E. Martín del Río, E. de Miguel, and G. Jackson, Mol. Phys. 99, 1851 (2001); G. J. Gloor, F. J. Blas, E. Martín del Río, E. de Miguel, and G. Jackson, Fluid Phase Equil. 194, 521 (2002)] we used a mean-field version of the theory (SAFT-HS) in which the pair correlations were neglected in the attractive term. This provides only a qualitative description of the vapor-liquid interface, due to the inadequate mean-field treatment of the vapor-liquid equilibria. Two different approaches are used to include the correlations in the attractive term: in the first, the free energy of the homogeneous fluid is partitioned such that the effect of correlations are incorporated in the local reference term; in the second, a density averaged correlation function is incorporated into the perturbative term in a similar way to that proposed by Toxvaerd [S. Toxvaerd, J. Chem. Phys. 64, 2863 (1976)]. The latter is found to provide the most accurate description of the vapor-liquid surface tension on comparison with new simulation data for a square-well fluid of variable range. The SAFT-VR DFT is used to examine the effect of molecular chain length and association on the surface tension. Different association schemes (dimerization, straight and branched chain formation, and network structures) are examined separately. The surface tension of the associating fluid is found to be bounded between the nonassociating and fully associated limits (both of which correspond to equivalent nonassociating systems). The temperature dependence of the surface tension is found to depend strongly on the balance between the strength and range of the association, and on the particular association scheme. In the case of a system with a strong but very localized association interaction, the surface tension exhibits the characteristic "s shaped" behavior with temperature observed in fluids such as water and alkanols. The various types of curves observed in real substances can be reproduced by the theory. It is very gratifying that a DFT based on SAFT-VR free energy can provide an accurate quantitative description of the surface tension of both the model and experimental systems.

Higher Spin Fields in Three-Dimensional Gravity

NASA Astrophysics Data System (ADS)

Lepage-Jutier, Arnaud

In this thesis, we study the effects of massless higher spin fields in three-dimensional gravity with a negative cosmological constant. First, we introduce gravity in Anti-de Sitter (AdS) space without the higher spin gauge symmetry. We recapitulate the semi-classical analysis that outlines the duality between quantum gravity in three dimensions with a negative cosmological constant and a conformal field theory on the asymptotic boundary of AdS 3. We review the statistical interpretation of the black hole entropy via the AdS/CFT correspondence and the modular invariance of the partition function of a CFT on a torus. For the case of higher spin theories in AdS 3 we use those modular properties to bound the amount of gauge symmetry present. We then discuss briefly cases that can evade this bound.

Making sense of metacommunities: dispelling the mythology of a metacommunity typology.

PubMed

Brown, Bryan L; Sokol, Eric R; Skelton, James; Tornwall, Brett

2017-03-01

Metacommunity ecology has rapidly become a dominant framework through which ecologists understand the natural world. Unfortunately, persistent misunderstandings regarding metacommunity theory and the methods for evaluating hypotheses based on the theory are common in the ecological literature. Since its beginnings, four major paradigms-species sorting, mass effects, neutrality, and patch dynamics-have been associated with metacommunity ecology. The Big 4 have been misconstrued to represent the complete set of metacommunity dynamics. As a result, many investigators attempt to evaluate community assembly processes as strictly belonging to one of the Big 4 types, rather than embracing the full scope of metacommunity theory. The Big 4 were never intended to represent the entire spectrum of metacommunity dynamics and were rather examples of historical paradigms that fit within the new framework. We argue that perpetuation of the Big 4 typology hurts community ecology and we encourage researchers to embrace the full inference space of metacommunity theory. A related, but distinct issue is that the technique of variation partitioning is often used to evaluate the dynamics of metacommunities. This methodology has produced its own set of misunderstandings, some of which are directly a product of the Big 4 typology and others which are simply the product of poor study design or statistical artefacts. However, variation partitioning is a potentially powerful technique when used appropriately and we identify several strategies for successful utilization of variation partitioning.

Temperate rain forest species partition fine-scale gradients in light availability based on their leaf mass per area (LMA)

PubMed Central

Fajardo, Alex; Siefert, Andrew

2016-01-01

Background and Aims Ecologists are increasingly using plant functional traits to predict community assembly, but few studies have linked functional traits to species’ responses to fine-scale resource gradients. In this study, it was tested whether saplings of woody species partition fine-scale gradients in light availability based on their leaf mass per area (LMA) in three temperate rain forests and one Mediterranean forest in southern Chile. Methods LMA was measured under field conditions of all woody species contained in approx. 60 plots of 2 m2 in each site, and light availability, computed as the gap light index (GLI), was determined. For each site, species’ pairwise differences in mean LMA (Δ LMA) and abundance-weighted mean GLI (Δ light response) of 2 m2 plots were calculated and it was tested whether they were positively related using Mantel tests, i.e. if species with different LMA values differed in their response to light availability. Additionally linear models were fitted to the relationship between plot-level mean LMA and GLI across plots for each site. Key Results A positive and significant relationship was found between species’ pairwise differences in mean LMA and differences in light response across species for all temperate rain forests, but not for the Mediterranean forest. The results also indicated a significant positive interspecific link between LMA and light availability for all forests. This is in contrast to what is traditionally reported and to expectations from the leaf economics spectrum. Conclusions In environments subjected to light limitation, interspecific differences in a leaf trait (LMA) can explain the fine-scale partitioning of light availability gradients by woody plant species. This niche partitioning potentially facilitates species coexistence at the within-community level. The high frequency of evergreen shade-intolerant species in these forests may explain the positive correlation between light availability and LMA. PMID:27604280

Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method.

PubMed

Sinha, Debalina; Pavanello, Michele

2015-08-28

The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term the Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.

Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method

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

Sinha, Debalina; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu

2015-08-28

The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term themore » Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.« less

Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis, thermodynamic functions of N-acetyl-l-phenylalanine.

PubMed

Raja, B; Balachandran, V; Revathi, B

2015-03-05

The FT-IR and FT-Raman spectra of N-acetyl-l-phenylalanine were recorded and analyzed. Natural bond orbital analysis has been carried out for various intramolecular interactions that are responsible for the stabilization of the molecule. HOMO-LUMO energy gap has been computed with the help of density functional theory. The statistical thermodynamic functions (heat capacity, entropy, vibrational partition function and Gibbs energy) were obtained for the range of temperature 100-1000K. The polarizability, first hyperpolarizability, anisotropy polarizability invariant has been computed using quantum chemical calculations. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of the experimental and theoretical spectra values provides important information about the ability of the computational method to describe the vibrational modes. Copyright © 2014 Elsevier B.V. All rights reserved.

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.

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.

PubMed

Cole, Daniel J; Vilseck, Jonah Z; Tirado-Rives, Julian; Payne, Mike C; Jorgensen, William L

2016-05-10

Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aided drug design, typically treat nonbonded interactions using a limited library of empirical parameters that are developed for small molecules. This approach does not account for polarization in larger molecules or proteins, and the parametrization process is labor-intensive. Using linear-scaling density functional theory and atoms-in-molecule electron density partitioning, environment-specific charges and Lennard-Jones parameters are derived directly from quantum mechanical calculations for use in biomolecular modeling of organic and biomolecular systems. The proposed methods significantly reduce the number of empirical parameters needed to construct molecular mechanics force fields, naturally include polarization effects in charge and Lennard-Jones parameters, and scale well to systems comprised of thousands of atoms, including proteins. The feasibility and benefits of this approach are demonstrated by computing free energies of hydration, properties of pure liquids, and the relative binding free energies of indole and benzofuran to the L99A mutant of T4 lysozyme.

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

Bovine serum albumin partitioning in an aqueous two-phase system: effect of pH and sodium chloride concentration.

PubMed

Gündüz, U; Korkmaz, K

2000-06-23

The partitioning of bovine serum albumin (BSA) in a polyethylene glycol 3350 (8% w/w)-dextran 37 500 (6% w/w)-0.05 M phosphate aqueous two-phase was investigated at different pHs, at varying concentrations of sodium chloride at 20 degrees C. The effect of NaCl concentration on the partition coefficient of BSA was studied for the PEG-dx systems with initial pH values of 4.2, 5.0, 7.0, 9.0, and 9.8. The NaCl concentrations in the phase systems with constant pH value were 0.06, 0.1, 0.2, 0.3, and 0.34 M. It was observed that the BSA partition coefficient decreased at concentrations smaller than 0.2 M NaCl and increased at concentrations greater than 0.2 M NaCl for all systems with initial pHs of 4.2, 5.0, 7.0, 9.0, and 9.8. It was also seen that the partition coefficient of BSA decreased as the pH of the aqueous two-phase systems increased at any NaCl salt concentration studied.

The generalized van der Waals theory of pure fluids and mixtures: Annual report for September 1985 to November 1986

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

Sandler, S.I.

1986-01-01

The objective of the work is to use the generalized van der Waals theory, as derived earlier (''The Generalized van der Waals Partition Function I. Basic Theory'' by S.I. Sandler, Fluid Phase Equilibria 19, 233 (1985)) to: (1) understand the molecular level assumptions inherent in current thermodynamic models; (2) use theory and computer simulation studies to test these assumptions; and (3) develop new, improved thermodynamic models based on better molecular level assumptions. From such a fundamental study, thermodynamic models will be developed that will be applicable to mixtures of molecules of widely different size and functionality, as occurs in themore » processing of heavy oils, coal liquids and other synthetic fuels. An important aspect of our work is to reduce our fundamental theoretical developments to engineering practice through extensive testing and evaluation with experimental data on real mixtures. During the first year of this project important progress was made in the areas specified in the original proposal, as well as several subsidiary areas identified as the work progressed. Some of this work has been written up and submitted for publication. Manuscripts acknowledging DOE support, together with a very brief description, are listed herein.« less

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

Hégely, Bence; Nagy, Péter R.; Kállay, Mihály, E-mail: kallay@mail.bme.hu

Exact schemes for the embedding of density functional theory (DFT) and wave function theory (WFT) methods into lower-level DFT or WFT approaches are introduced utilizing orbital localization. First, a simple modification of the projector-based embedding scheme of Manby and co-workers [J. Chem. Phys. 140, 18A507 (2014)] is proposed. We also use localized orbitals to partition the system, but instead of augmenting the Fock operator with a somewhat arbitrary level-shift projector we solve the Huzinaga-equation, which strictly enforces the Pauli exclusion principle. Second, the embedding of WFT methods in local correlation approaches is studied. Since the latter methods split up themore » system into local domains, very simple embedding theories can be defined if the domains of the active subsystem and the environment are treated at a different level. The considered embedding schemes are benchmarked for reaction energies and compared to quantum mechanics (QM)/molecular mechanics (MM) and vacuum embedding. We conclude that for DFT-in-DFT embedding, the Huzinaga-equation-based scheme is more efficient than the other approaches, but QM/MM or even simple vacuum embedding is still competitive in particular cases. Concerning the embedding of wave function methods, the clear winner is the embedding of WFT into low-level local correlation approaches, and WFT-in-DFT embedding can only be more advantageous if a non-hybrid density functional is employed.« less

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

PubMed

Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K

2018-03-13

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.

One-dimensional Ising model with multispin interactions

NASA Astrophysics Data System (ADS)

Turban, Loïc

2016-09-01

We study the spin-1/2 Ising chain with multispin interactions K involving the product of m successive spins, for general values of m. Using a change of spin variables the zero-field partition function of a finite chain is obtained for free and periodic boundary conditions and we calculate the two-spin correlation function. When placed in an external field H the system is shown to be self-dual. Using another change of spin variables the one-dimensional Ising model with multispin interactions in a field is mapped onto a zero-field rectangular Ising model with first-neighbour interactions K and H. The 2D system, with size m × N/m, has the topology of a cylinder with helical BC. In the thermodynamic limit N/m\\to ∞ , m\\to ∞ , a 2D critical singularity develops on the self-duality line, \\sinh 2K\\sinh 2H=1.

Automorphic Forms and Mock Modular Forms in String Theory

NASA Astrophysics Data System (ADS)

Nazaroglu, Caner

We study a variety of modular invariant objects in relation to string theory. First, we focus on Jacobi forms over generic rank lattices and Siegel forms that appear in N = 2, D = 4 compactifications of heterotic string with Wilson lines. Constraints from low energy spectrum and modularity are employed to deduce the relevant supersymmetric partition functions entirely. This procedure is applied on models that lead to Jacobi forms of index 3, 4, 5 as well as Jacobi forms over root lattices A2 and A3. These computations are then checked against an explicit orbifold model which can be Higgsed to the models under question. Models with a single Wilson line are then studied in detail with their relation to paramodular group Gammam as T-duality group made explicit. These results on the heterotic string side are then turned into predictions for geometric invariants using TypeII - Heterotic duality. Secondly, we study theta functions for indenite signature lattices of generic signature. Building on results in literature for signature (n-1,1) and (n-2,2) lattices, we work out the properties of generalized error functions which we call r-tuple error functions. We then use these functions to build such indenite theta functions and describe their modular completions.

Recent advances towards a theory of catchment hydrologic transport: age-ranked storage and the Ω-functions

NASA Astrophysics Data System (ADS)

Harman, C. J.

2014-12-01

Models that faithfully represent spatially-integrated hydrologic transport through the critical zone at sub-watershed scales are essential building blocks for large-scale models of land use and climate controls on non-point source contaminant delivery. A particular challenge facing these models is the need to represent the delay between inputs of soluble contaminants (such as nitrate) at the field scale, and the solute load that appears in streams. Recent advances in the theory of time-variable transit time distributions (e.g. Botter et al., GRL 38(L11403), 2011) have provided a rigorous framework for representing conservative solute transport and its coupling to hydrologic variability and partitioning. Here I will present a reformulation of this framework that offers several distinct advantages over existing formulations: 1) the derivation of the governing conservation equation is simple and intuitive, 2) the closure relations are expressed in a convenient and physically meaningful way as probability distributions Ω(ST)Omega(S_T) over the storage ranked by age STS_T, and 3) changes in transport behavior determined by storage-dependent dilution and flow-path dynamics (as distinct from those due only to changes in the rates and partitioning of water flux) are completely encapsulated by these probability distributions. The framework has been implemented to model to the rich dataset of long-term stream and precipitation chloride from the Plynlimon watershed in Wales, UK. With suitable choices for the functional form of the closure relationships, only a small number of free parameters are required to reproduce the observed chloride dynamics as well as previous models with many more parameters, including reproducing the observed fractal 1/f filtering of the streamflow chloride variability. The modeled transport dynamics are sensitive to the input precipitation variability and water balance partitioning to evapotranspiration. Apparent storage-dependent age-sampling suggests that the model can account for shifts in flow pathways across high and low flows. This approach suggests a path forward for catchment-scale coupled flow and transport modeling.

Partitioning technique for open systems

NASA Astrophysics Data System (ADS)

Brändas, Erkki J.

2010-11-01

The focus of the present contribution is essentially confined to three research areas carried out during the author's turns as visiting (assistant, associate and full) professor at the University of Florida's Quantum Theory Project, QTP. The first two topics relate to perturbation theory and spectral theory for self-adjoint operators in Hilbert space. The third subject concerns analytic extensions to non-self-adjoint problems, where particular consequences of the occurrence of continuous energy spectra are measured. In these studies general partitioning methods serve as general cover for perturbation-, variational- and general matrix theory. In addition we follow up associated inferences for the time dependent problem as well as recent results and conclusions of a rather general yet surprising character. Although the author spent most of his times at QTP during visits in the 1970s and 1980s, collaborations with department members and shorter stays continued through later decades. Nevertheless the impact must be somewhat fragmentary, yet it is hoped that the present account is sufficiently self-contained to be realistic and constructive.

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.

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.

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.

Independence polynomial and matching polynomial of the Koch network

NASA Astrophysics Data System (ADS)

Liao, Yunhua; Xie, Xiaoliang

2015-11-01

The lattice gas model and the monomer-dimer model are two classical models in statistical mechanics. It is well known that the partition functions of these two models are associated with the independence polynomial and the matching polynomial in graph theory, respectively. Both polynomials have been shown to belong to the “#P-complete” class, which indicate the problems are computationally “intractable”. We consider these two polynomials of the Koch networks which are scale-free with small-world effects. Explicit recurrences are derived, and explicit formulae are presented for the number of independent sets of a certain type.

Tug-of-war between classical and multicenter bonds in H-(Be)n-H species

NASA Astrophysics Data System (ADS)

Lundell, Katie A.; Boldyrev, Alexander I.

2018-05-01

Quantum chemical calculations were performed for beryllium homocatenated compounds [H-(Be)n-H]. Global minimum structures were found using machine searches (Coalescence Kick method) with density functional theory. Chemical bonding analysis was performed with the Adaptive Natural Density Partitioning method. It was found that H-(Be)2-H and H-(Be)3-H clusters are linear with classical two-center two-electron bonds, while for n > 3, three-dimensional structures are more stable with multicenter bonding. Thus, at n = 4, multicenter bonding wins the tug-of-war vs. the classical bonding.

Quantum statistical mechanics of dense partially ionized hydrogen

NASA Technical Reports Server (NTRS)

Dewitt, H. E.; Rogers, F. J.

1972-01-01

The theory of dense hydrogen plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. The statistical mechanical calculation of the plasma equation of state is intended for stellar interiors. The general approach is extended to the calculation of the equation of state of the outer layers of large planets.

A Density Functional Approach to Polarizable Models: A Kim-Gordon-Response Density Interaction Potential for Molecular Simulations

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

Tabacchi, G; Hutter, J; Mundy, C

2005-04-07

A combined linear response--frozen electron density model has been implemented in a molecular dynamics scheme derived from an extended Lagrangian formalism. This approach is based on a partition of the electronic charge distribution into a frozen region described by Kim-Gordon theory, and a response contribution determined by the instaneous ionic configuration of the system. The method is free from empirical pair-potentials and the parameterization protocol involves only calculations on properly chosen subsystems. They apply this method to a series of alkali halides in different physical phases and are able to reproduce experimental structural and thermodynamic properties with an accuracy comparablemore » to Kohn-Sham density functional calculations.« less

Insulator Surface Charge as a Function of Pressure: Theory and Simulation

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Calle, Carlos I.; Mucciolo, Eduardo; Hintze, Paul

2005-01-01

A two-phase equilibrium model was developed to explain the discontinuous surface charge decay versus atmospheric pressure of insulators that had been charged triboelectrically. The two-phase model is an electrostatic form of the Langmuir Isotherm for ions adsorbed on a surface in equilibrium with ions in the gas phase. In this paper, the model was extended to account for vibrational states of the adsorbed surface ions via the vibrational partition function. An analysis is performed that rules out Paschen discharge as the cause of the discharge observed. Also, a numerical simulation is performed using NWChem to calculate the adsorption energies of ions on insulator surfaces for comparison to curve fit adsorption energies developed from the model and experimental data.

The Cauchy Two-Matrix Model, C-Toda Lattice and CKP Hierarchy

NASA Astrophysics Data System (ADS)

Li, Chunxia; Li, Shi-Hao

2018-06-01

This paper mainly talks about the Cauchy two-matrix model and its corresponding integrable hierarchy with the help of orthogonal polynomial theory and Toda-type equations. Starting from the symmetric reduction in Cauchy biorthogonal polynomials, we derive the Toda equation of CKP type (or the C-Toda lattice) as well as its Lax pair by introducing time flows. Then, matrix integral solutions to the C-Toda lattice are extended to give solutions to the CKP hierarchy which reveals the time-dependent partition function of the Cauchy two-matrix model is nothing but the τ -function of the CKP hierarchy. At last, the connection between the Cauchy two-matrix model and Bures ensemble is established from the point of view of integrable systems.

Spatial partitioning algorithms for data visualization

NASA Astrophysics Data System (ADS)

Devulapalli, Raghuveer; Quist, Mikael; Carlsson, John Gunnar

2013-12-01

Spatial partitions of an information space are frequently used for data visualization. Weighted Voronoi diagrams are among the most popular ways of dividing a space into partitions. However, the problem of computing such a partition efficiently can be challenging. For example, a natural objective is to select the weights so as to force each Voronoi region to take on a pre-defined area, which might represent the relevance or market share of an informational object. In this paper, we present an easy and fast algorithm to compute these weights of the Voronoi diagrams. Unlike previous approaches whose convergence properties are not well-understood, we give a formulation to the problem based on convex optimization with excellent performance guarantees in theory and practice. We also show how our technique can be used to control the shape of these partitions. More specifically we show how to convert undesirable skinny and long regions into fat regions while maintaining the areas of the partitions. As an application, we use these to visualize the amount of website traffic for the top 101 websites.

Beyond False Belief: Theory of Mind in Young, Young-Old, and Old-Old Adults

ERIC Educational Resources Information Center

Cavallini, Elena; Lecce, Serena; Bottiroli, Sara; Palladino, Paola; Pagnin, Adriano

2013-01-01

Theory of mind (ToM) refers to humans' ability to recognize the existence of mental states, such as beliefs, emotions, and desires. The literature on ToM in aging and on the relationship between ToM and other cognitive functions, like executive functions, is not homogenous. The aim of the present study was to explore the course of ToM and to…

MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential

NASA Astrophysics Data System (ADS)

Zheng, Jingjing; Meana-Pañeda, Rubén; Truhlar, Donald G.

2013-08-01

We present an improved version of the MSTor program package, which calculates partition functions and thermodynamic functions of complex molecules involving multiple torsions; the method is based on either a coupled torsional potential or an uncoupled torsional potential. The program can also carry out calculations in the multiple-structure local harmonic approximation. The program package also includes seven utility codes that can be used as stand-alone programs to calculate reduced moment of inertia matrices by the method of Kilpatrick and Pitzer, to generate conformational structures, to calculate, either analytically or by Monte Carlo sampling, volumes for torsional subdomains defined by Voronoi tessellation of the conformational subspace, to generate template input files for the MSTor calculation and Voronoi calculation, and to calculate one-dimensional torsional partition functions using the torsional eigenvalue summation method. Restrictions: There is no limit on the number of torsions that can be included in either the Voronoi calculation or the full MS-T calculation. In practice, the range of problems that can be addressed with the present method consists of all multitorsional problems for which one can afford to calculate all the conformational structures and their frequencies. Unusual features: The method can be applied to transition states as well as stable molecules. The program package also includes the hull program for the calculation of Voronoi volumes, the symmetry program for determining point group symmetry of a molecule, and seven utility codes that can be used as stand-alone programs to calculate reduced moment-of-inertia matrices by the method of Kilpatrick and Pitzer, to generate conformational structures, to calculate, either analytically or by Monte Carlo sampling, volumes of the torsional subdomains defined by Voronoi tessellation of the conformational subspace, to generate template input files, and to calculate one-dimensional torsional partition functions using the torsional eigenvalue summation method. Additional comments: The program package includes a manual, installation script, and input and output files for a test suite. Running time: There are 26 test runs. The running time of the test runs on a single processor of the Itasca computer is less than 2 s. References: [1] MS-T(C) method: Quantum Thermochemistry: Multi-Structural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential, J. Zheng and D.G. Truhlar, Journal of Chemical Theory and Computation 9 (2013) 1356-1367, DOI: http://dx.doi.org/10.1021/ct3010722. [2] MS-T(U) method: Practical Methods for Including Torsional Anharmonicity in Thermochemical Calculations of Complex Molecules: The Internal-Coordinate Multi-Structural Approximation, J. Zheng, T. Yu, E. Papajak, I, M. Alecu, S.L. Mielke, and D.G. Truhlar, Physical Chemistry Chemical Physics 13 (2011) 10885-10907.

Hardware Index to Set Partition Converter

DTIC Science & Technology

2013-01-01

Brisk, J.G. de Figueiredo Coutinho, P.C. Diniz (Eds.): ARC 2013, LNCS 7806, pp. 72–83, 2013. c© Springer-Verlag Berlin Heidelberg 2013 Report...374 (1990) 13. Orlov, M.: Efficient generation of set partitions (March 2002), http://www.cs.bgu.ac.il/~orlovm/papers/partitions.pdf 14. Reingold, E

Source partitioning of methane emissions and its seasonality in the U.S. Midwest

USDA-ARS?s Scientific Manuscript database

The methane (CH4) budget and its source partitioning are poorly constrained in the Midwestern, United States. We used tall tower (185 m) aerodynamic flux measurements and atmospheric scale factor Bayesian inversions (SFBI) to constrain the monthly budget and to partition the total budget into natura...

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.

Molecular Composition and Volatility of Organic Aerosol in the Southeastern U.S.: Implications for IEPOX Derived SOA.

PubMed

Lopez-Hilfiker, F D; Mohr, C; D'Ambro, E L; Lutz, A; Riedel, T P; Gaston, C J; Iyer, S; Zhang, Z; Gold, A; Surratt, J D; Lee, B H; Kurten, T; Hu, W W; Jimenez, J; Hallquist, M; Thornton, J A

2016-03-01

We present measurements as part of the Southern Oxidant and Aerosol Study (SOAS) during which atmospheric aerosol particles were comprehensively characterized. We present results utilizing a Filter Inlet for Gases and AEROsol coupled to a chemical ionization mass spectrometer (CIMS). We focus on the volatility and composition of isoprene derived organic aerosol tracers and of the bulk organic aerosol. By utilizing the online volatility and molecular composition information provided by the FIGAERO-CIMS, we show that the vast majority of commonly reported molecular tracers of isoprene epoxydiol (IEPOX) derived secondary organic aerosol (SOA) is derived from thermal decomposition of accretion products or other low volatility organics having effective saturation vapor concentrations <10(-3) μg m(-3). In addition, while accounting for up to 30% of total submicrometer organic aerosol mass, the IEPOX-derived SOA has a higher volatility than the remaining bulk. That IEPOX-SOA, and more generally bulk organic aerosol in the Southeastern U.S. is comprised of effectively nonvolatile material has important implications for modeling SOA derived from isoprene, and for mechanistic interpretations of molecular tracer measurements. Our results show that partitioning theory performs well for 2-methyltetrols, once accretion product decomposition is taken into account. No significant partitioning delays due to aerosol phase or viscosity are observed, and no partitioning to particle-phase water or other unexplained mechanisms are needed to explain our results.

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.

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.

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.

The logarithmic Cardy case: Boundary states and annuli

NASA Astrophysics Data System (ADS)

Fuchs, Jürgen; Gannon, Terry; Schaumann, Gregor; Schweigert, Christoph

2018-05-01

We present a model-independent study of boundary states in the Cardy case that covers all conformal field theories for which the representation category of the chiral algebra is a - not necessarily semisimple - modular tensor category. This class, which we call finite CFTs, includes all rational theories, but goes much beyond these, and in particular comprises many logarithmic conformal field theories. We show that the following two postulates for a Cardy case are compatible beyond rational CFT and lead to a universal description of boundary states that realizes a standard mathematical setup: First, for bulk fields, the pairing of left and right movers is given by (a coend involving) charge conjugation; and second, the boundary conditions are given by the objects of the category of chiral data. For rational theories our proposal reproduces the familiar result for the boundary states of the Cardy case. Further, with the help of sewing we compute annulus amplitudes. Our results show in particular that these possess an interpretation as partition functions, a constraint that for generic finite CFTs is much more restrictive than for rational ones.

A Database Approach to Computer Integrated Manufacturing

DTIC Science & Technology

1988-06-01

advanced application areas such as tactical weapons systems, industrial manufacturing systems, and -D, ........... . . .m - I I [ l~ ii i l I4...manufacturing industry . We will provide definitions for the functions which are most prevalent in our research. Figure 3 shows the basic processes partitioned...IGES) [Ref. 9] and the Product Definition Data Interface (PDDI) [Ref. 101. 11 The IGES specification is considered an industry standard for the

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.

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).

Change detection of bitemporal multispectral images based on FCM and D-S theory

NASA Astrophysics Data System (ADS)

Shi, Aiye; Gao, Guirong; Shen, Shaohong

2016-12-01

In this paper, we propose a change detection method of bitemporal multispectral images based on the D-S theory and fuzzy c-means (FCM) algorithm. Firstly, the uncertainty and certainty regions are determined by thresholding method applied to the magnitudes of difference image (MDI) and spectral angle information (SAI) of bitemporal images. Secondly, the FCM algorithm is applied to the MDI and SAI in the uncertainty region, respectively. Then, the basic probability assignment (BPA) functions of changed and unchanged classes are obtained by the fuzzy membership values from the FCM algorithm. In addition, the optimal value of fuzzy exponent of FCM is adaptively determined by conflict degree between the MDI and SAI in uncertainty region. Finally, the D-S theory is applied to obtain the new fuzzy partition matrix for uncertainty region and further the change map is obtained. Experiments on bitemporal Landsat TM images and bitemporal SPOT images validate that the proposed method is effective.

BV Quantization of the Rozansky-Witten Model

NASA Astrophysics Data System (ADS)

Chan, Kwokwai; Leung, Naichung Conan; Li, Qin

2017-10-01

We investigate the perturbative aspects of Rozansky-Witten's 3d {σ}-model (Rozansky and Witten in Sel Math 3(3):401-458, 1997) using Costello's approach to the Batalin-Vilkovisky (BV) formalism (Costello in Renormalization and effective field theory, American Mathematical Society, Providence, 2011). We show that the BV quantization (in Costello's sense) of the model, which produces a perturbative quantum field theory, can be obtained via the configuration space method of regularization due to Kontsevich (First European congress of mathematics, Paris, 1992) and Axelrod-Singer (J Differ Geom 39(1):173-213, 1994). We also study the factorization algebra structure of quantum observables following Costello-Gwilliam (Factorization algebras in quantum field theory, Cambridge University Press, Cambridge 2017). In particular, we show that the cohomology of local quantum observables on a genus g handle body is given by {H^*(X, (\\wedge^*T_X)^{⊗ g})} (where X is the target manifold), and we prove that the partition function reproduces the Rozansky-Witten invariants.

Random pure states: Quantifying bipartite entanglement beyond the linear statistics.

PubMed

Vivo, Pierpaolo; Pato, Mauricio P; Oshanin, Gleb

2016-05-01

We analyze the properties of entangled random pure states of a quantum system partitioned into two smaller subsystems of dimensions N and M. Framing the problem in terms of random matrices with a fixed-trace constraint, we establish, for arbitrary N≤M, a general relation between the n-point densities and the cross moments of the eigenvalues of the reduced density matrix, i.e., the so-called Schmidt eigenvalues, and the analogous functionals of the eigenvalues of the Wishart-Laguerre ensemble of the random matrix theory. This allows us to derive explicit expressions for two-level densities, and also an exact expression for the variance of von Neumann entropy at finite N,M. Then, we focus on the moments E{K^{a}} of the Schmidt number K, the reciprocal of the purity. This is a random variable supported on [1,N], which quantifies the number of degrees of freedom effectively contributing to the entanglement. We derive a wealth of analytical results for E{K^{a}} for N=2 and 3 and arbitrary M, and also for square N=M systems by spotting for the latter a connection with the probability P(x_{min}^{GUE}≥sqrt[2N]ξ) that the smallest eigenvalue x_{min}^{GUE} of an N×N matrix belonging to the Gaussian unitary ensemble is larger than sqrt[2N]ξ. As a by-product, we present an exact asymptotic expansion for P(x_{min}^{GUE}≥sqrt[2N]ξ) for finite N as ξ→∞. Our results are corroborated by numerical simulations whenever possible, with excellent agreement.

The Deformation Behavior Analysis and Mechanical Modeling of Step/Intercritical Quenching and Partitioning-Treated Multiphase Steels

NASA Astrophysics Data System (ADS)

Zhao, Hongshan; Li, Wei; Wang, Li; Zhou, Shu; Jin, Xuejun

2016-08-01

T wo types of multiphase steels containing blocky or fine martensite have been used to study the phase interaction and the TRIP effect. These steels were obtained by step-quenching and partitioning (S-QP820) or intercritical-quenching and partitioning (I-QP800 & I-QP820). The retained austenite (RA) in S-QP820 specimen containing blocky martensite transformed too early to prevent the local failure at high strain due to the local strain concentration. In contrast, plentiful RA in I-QP800 specimen containing finely dispersed martensite transformed uniformly at high strain, which led to optimized strength and elongation. By applying a coordinate conversion method to the microhardness test, the load partitioning between ferrite and partitioned martensite was proved to follow the linear mixture law. The mechanical behavior of multiphase S-QP820 steel can be modeled based on the Mecking-Kocks theory, Bouquerel's spherical assumption, and Gladman-type mixture law. Finally, the transformation-induced martensite hardening effect has been studied on a bake-hardened specimen.

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.

Effect of biofilm coatings at metal-oxide/water interfaces II: Competitive sorption between Pb(II) and Zn(II) at Shewanella oneidensis/metal-oxide/water interfaces

DOE PAGES

Wang, Yingge; Gelabert, Alexandre; Michel, F. Marc; ...

2016-05-07

Competitive sorption of Pb(II) and Zn(II) on Shewanella oneidensis MR-1 biofilm-coated single-crystal α-Al 2O 3 (1 –1 0 2) and α-Fe 2O 3 (0 0 0 1) surfaces was investigated using long-period X-ray standing wave-florescence yield (LP-XSW-FY) spectroscopy. In situ partitioning of aqueous Pb(II) and Zn(II) between the biofilms and underlying metal-oxide substrates was probed following exposure of these complex interfaces to equi-molar Pb and Zn solutions (0.01 M NaNO 3 as background electrolyte, pH = 6.0, and 3-h equilibration time). At higher Pb and Zn concentrations (≥10 –5 M), more than 99% of these ions partitioned into the biofilmsmore » at S. oneidensis/α-Al 2O 3 (1 –1 0 2)/water interfaces, which is consistent with the partitioning behavior of both Pb(II) or Zn(II) in single-metal-ion experiments. Furthermore, no apparent competitive effects were found in this system at these relatively high metal-ion concentrations. However, at lower equi-molar concentrations (≤10 –6 M), Pb(II) and Zn(II) partitioning in the same system changed significantly compared to the single-metal-ion systems. The presence of Zn(II) decreased Pb(II) partitioning onto α-Al 2O 3 (1 –1 0 2) substantially (~52% to ~13% at 10 –7 M, and ~23% to ~5% at 10–6 M), whereas the presence of Pb(II) caused more Zn(II) to partition onto α-Al 2O 3 (1 –1 0 2) surfaces (~15% to ~28% at 10 –7 M, and ~1% to ~7% at 10 –6 M) .The higher observed partitioning of Zn(II) (~28%) at the α-Al 2O 3 (1 –1 0 2) surfaces compared to Pb(II) (~13%) in the mixed-metal-ion systems at the lowest concentration (10 –7 M) suggests that Zn(II) is slightly favored over Pb(II) for sorption sites on α-Al 2O 3 (1 –1 0 2) surfaces under our experimental conditions.« less

International Conference on Partitioning in Aqueous Two-Phase Systems in Biochemistry Cell Biology and Biotechnology (7th) Held in New Orleans, Louisiana on June 2-7, 1991.

DTIC Science & Technology

1991-11-30

and Virus Like Particles (VLPs, cloned in yeast presently being used for the development of an AIDS vaccine). This paper will describe partition...PARTITIONING OF CEREBROCORTICAL SYNAPTOSOMES M. J. L6pez.P6rez Departamento de Bioquimica y Biologia Molecular y Celular . Facultad de Veterinaria...Pascual, T. Muifio-Blanco, J. A. Cebriin-Pdrez and M. J. L6pez-Pdrez. Departamento de Bioqufmica y Biologia Molecular y Celular . Facultad de

Operator bases, S-matrices, and their partition functions

NASA Astrophysics Data System (ADS)

Henning, Brian; Lu, Xiaochuan; Melia, Tom; Murayama, Hitoshi

2017-10-01

Relativistic quantum systems that admit scattering experiments are quantitatively described by effective field theories, where S-matrix kinematics and symmetry considerations are encoded in the operator spectrum of the EFT. In this paper we use the S-matrix to derive the structure of the EFT operator basis, providing complementary descriptions in (i) position space utilizing the conformal algebra and cohomology and (ii) momentum space via an algebraic formulation in terms of a ring of momenta with kinematics implemented as an ideal. These frameworks systematically handle redundancies associated with equations of motion (on-shell) and integration by parts (momentum conservation). We introduce a partition function, termed the Hilbert series, to enumerate the operator basis — correspondingly, the S-matrix — and derive a matrix integral expression to compute the Hilbert series. The expression is general, easily applied in any spacetime dimension, with arbitrary field content and (linearly realized) symmetries. In addition to counting, we discuss construction of the basis. Simple algorithms follow from the algebraic formulation in momentum space. We explicitly compute the basis for operators involving up to n = 5 scalar fields. This construction universally applies to fields with spin, since the operator basis for scalars encodes the momentum dependence of n-point amplitudes. We discuss in detail the operator basis for non-linearly realized symmetries. In the presence of massless particles, there is freedom to impose additional structure on the S- matrix in the form of soft limits. The most na¨ıve implementation for massless scalars leads to the operator basis for pions, which we confirm using the standard CCWZ formulation for non-linear realizations. Although primarily discussed in the language of EFT, some of our results — conceptual and quantitative — may be of broader use in studying conformal field theories as well as the AdS/CFT correspondence.

Field-theory representation of gauge-gravity symmetry-protected topological invariants, group cohomology, and beyond.

PubMed

Wang, Juven C; Gu, Zheng-Cheng; Wen, Xiao-Gang

2015-01-23

The challenge of identifying symmetry-protected topological states (SPTs) is due to their lack of symmetry-breaking order parameters and intrinsic topological orders. For this reason, it is impossible to formulate SPTs under Ginzburg-Landau theory or probe SPTs via fractionalized bulk excitations and topology-dependent ground state degeneracy. However, the partition functions from path integrals with various symmetry twists are universal SPT invariants, fully characterizing SPTs. In this work, we use gauge fields to represent those symmetry twists in closed spacetimes of any dimensionality and arbitrary topology. This allows us to express the SPT invariants in terms of continuum field theory. We show that SPT invariants of pure gauge actions describe the SPTs predicted by group cohomology, while the mixed gauge-gravity actions describe the beyond-group-cohomology SPTs. We find new examples of mixed gauge-gravity actions for U(1) SPTs in (4+1)D via the gravitational Chern-Simons term. Field theory representations of SPT invariants not only serve as tools for classifying SPTs, but also guide us in designing physical probes for them. In addition, our field theory representations are independently powerful for studying group cohomology within the mathematical context.

The relationship between theory of mind and the executive functions: Evidence from patients with frontal lobe damage.

PubMed

Yeh, Zai-Ting; Tsai, Ming-Cheng; Tsai, Ming-Dar; Lo, Chiao-Yu; Wang, Kaw-Chen

2017-01-01

"Theory of mind" (ToM) refers to the ability to predict others' thoughts, intentions, beliefs, and feelings. Evidence from neuropsychology and functional imaging indicates that ToM is a domain-specific or modular architecture; however, research in development psychology has suggested that ToM is the full development of the executive functions in individuals. Therefore, the relationship between ToM and the executive functions needs to be clarified. Since the frontal lobe plays a critical role in the abilities of ToM and the executive functions, patients with frontal lobe damage were recruited for the present study. Assessments of ToM and the executive functions were performed on 23 patients with frontal lobe damage and 20 healthy controls. When controlling for the executive functions, significant differences between the patient and normal groups were found in the affective component of ToM, but not in the cognitive component. The present study suggests that in various social situations, executing ToM abilities requires logical reasoning processes provided by the executive functions. However, the reasoning processes of affective ToM are independent of executive functions.

Social Competence, Theory of Mind, and Executive Function in Institution-Reared Turkish Children

ERIC Educational Resources Information Center

Etel, Evren; Yagmurlu, Bilge

2015-01-01

This study had two aims. The first aim was to measure mental state understanding in institution-reared children by using a theory of mind (ToM) scale, and to examine the role of cultural context in sequencing of ToM acquisition. The other aim was to investigate ToM in relation to social competence and executive function (EF). Due to its pronounced…

Theory of Mind and Executive Function in Preschoolers with Typical Development versus Intellectually Able Preschoolers with Autism Spectrum Disorder

ERIC Educational Resources Information Center

Kimhi, Yael; Shoam-Kugelmas, Dana; Agam Ben-Artzi, Galit; Ben-Moshe, Inbal; Bauminger-Zviely, Nirit

2014-01-01

Children with autism spectrum disorder (ASD) have difficulties in theory of mind (ToM) and executive function (EF), which may be linked because one domain (EF) affects the other (ToM). Group differences (ASD vs. typical development) were examined in both cognitive domains, as well as EF's associations and regressions with ToM. Participants…

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.

Siderophile Element Partitioning between Sulfide- and Silicate melts.

NASA Astrophysics Data System (ADS)

Hackler, S.; Rohrbach, A.; Loroch, D. C.; Klemme, S.; Berndt, J.

2017-12-01

Different theories concerning the formation of the Earth are debated. Either Earth accreted mostly `dry' or volatile elements were delivered late after core formation was largely inactive [1, 2], or volatile rich material was accreted during the main stages of accretion and core formation [3, 4, 5]. The partitioning behavior of siderophile volatile elements (SVE; S, Se, Te, Tl, Ag, Au, Cd, Bi, Pb, Sn, Cu, Ge, and In) may provide first order constraints whether these element concentrations in Earth's mantle were established before or after core-mantle differentiation or perhaps during both periods by multi stage core formation [6]. A special interest is laid into chalcophile element behavior with respective to the possible formation and segregation of a hadean matte [7]. To examine the influence of sulfur on SVE partitioning between metal-silicate melts, we performed experiments simulating a magma ocean stage evolving from sulfur poor- (low fO2) to more oxidizing sulfur rich- (Fe, Ni)-S melts ( 20 wt% S) towards the end of accretion. We carried out partitioning experiments under various P-T-fO2 conditions with a Bristol type end loaded piston cylinder apparatus (<3 GPa) and a 1000 t walker-type multi-anvil press (3-20 GPa). Our results will be presented at the meeting. References: [1] Albarède F. (2009) Nature, 461, 1227-1233. [2] Ballhaus C. et al. (2013) EPSL, 362, 237-245. [3] Fischer-Gödde M. and Kleine T. (2017) Nature, 541, 525 527. [4] Wade J. and Wood B. J. (2005) EPSL, 236, 78-95. [5] Rubie D. et al. (2016) Science, 253, 1141-1144. [6] Rubie D. et al. (2011) EPSL, 301, 31-42. [7] O'Neill H. St. C. (1991) GCA, 55, 1159-1172.

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).

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.

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...

Theory of Mind and Executive Function in Chinese Preschool Children

ERIC Educational Resources Information Center

Duh, Shinchieh; Paik, Jae H.; Miller, Patricia H.; Gluck, Stephanie C.; Li, Hui; Himelfarb, Igor

2016-01-01

Cross-cultural research on children's theory of mind (ToM) understanding has raised questions about its developmental sequence and relationship with executive function (EF). The current study examined how ToM develops (using the tasks from Wellman & Liu, 2004) in relation to 2 EF skills (conflict inhibition, working memory) in 997 Chinese…

Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.

PubMed

Mo, Yirong; Song, Lingchun; Lin, Yuchun

2007-08-30

The block-localized wavefunction (BLW) approach is an ab initio valence bond (VB) method incorporating the efficiency of molecular orbital (MO) theory. It can generate the wavefunction for a resonance structure or diabatic state self-consistently by partitioning the overall electrons and primitive orbitals into several subgroups and expanding each block-localized molecular orbital in only one subspace. Although block-localized molecular orbitals in the same subspace are constrained to be orthogonal (a feature of MO theory), orbitals between different subspaces are generally nonorthogonal (a feature of VB theory). The BLW method is particularly useful in the quantification of the electron delocalization (resonance) effect within a molecule and the charge-transfer effect between molecules. In this paper, we extend the BLW method to the density functional theory (DFT) level and implement the BLW-DFT method to the quantum mechanical software GAMESS. Test applications to the pi conjugation in the planar allyl radical and ions with the basis sets of 6-31G(d), 6-31+G(d), 6-311+G(d,p), and cc-pVTZ show that the basis set dependency is insignificant. In addition, the BLW-DFT method can also be used to elucidate the nature of intermolecular interactions. Examples of pi-cation interactions and solute-solvent interactions will be presented and discussed. By expressing each diabatic state with one BLW, the BLW method can be further used to study chemical reactions and electron-transfer processes whose potential energy surfaces are typically described by two or more diabatic states.

Effects of low urea concentrations on protein-water interactions.

PubMed

Ferreira, Luisa A; Povarova, Olga I; Stepanenko, Olga V; Sulatskaya, Anna I; Madeira, Pedro P; Kuznetsova, Irina M; Turoverov, Konstantin K; Uversky, Vladimir N; Zaslavsky, Boris Y

2017-01-01

Solvent properties of aqueous media (dipolarity/polarizability, hydrogen bond donor acidity, and hydrogen bond acceptor basicity) were measured in the coexisting phases of Dextran-PEG aqueous two-phase systems (ATPSs) containing .5 and 2.0 M urea. The differences between the electrostatic and hydrophobic properties of the phases in the ATPSs were quantified by analysis of partitioning of the homologous series of sodium salts of dinitrophenylated amino acids with aliphatic alkyl side chains. Furthermore, partitioning of eleven different proteins in the ATPSs was studied. The analysis of protein partition behavior in a set of ATPSs with protective osmolytes (sorbitol, sucrose, trehalose, and TMAO) at the concentration of .5 M, in osmolyte-free ATPS, and in ATPSs with .5 or 2.0 M urea in terms of the solvent properties of the phases was performed. The results show unambiguously that even at the urea concentration of .5 M, this denaturant affects partitioning of all proteins (except concanavalin A) through direct urea-protein interactions and via its effect on the solvent properties of the media. The direct urea-protein interactions seem to prevail over the urea effects on the solvent properties of water at the concentration of .5 M urea and appear to be completely dominant at 2.0 M urea concentration.

All You Can Eat: High Performance Capacity and Plasticity in the Common Big-Eared Bat, Micronycteris microtis (Chiroptera: Phyllostomidae)

PubMed Central

Santana, Sharlene E.; Geipel, Inga; Dumont, Elizabeth R.; Kalka, Margareta B.; Kalko, Elisabeth K. V.

2011-01-01

Ecological specialization and resource partitioning are expected to be particularly high in the species-rich communities of tropical vertebrates, yet many species have broader ecological niches than expected. In Neotropical ecosystems, Neotropical leaf-nosed bats (Phyllostomidae) are one of the most ecologically and functionally diverse vertebrate clades. Resource partitioning in phyllostomids might be achieved through differences in the ability to find and process food. We selected Micronycteris microtis, a very small (5–7 g) animalivorous phyllostomid, to explore whether broad resource use is associated with specific morphological, behavioral and performance traits within the phyllostomid radiation. We documented processing of natural prey and measured bite force in free-ranging M. microtis and other sympatric phyllostomids. We found that M. microtis had a remarkably broad diet for prey size and hardness. For the first time, we also report the consumption of vertebrates (lizards), which makes M. microtis the smallest carnivorous bat reported to date. Compared to other phyllostomids, M. microtis had the highest bite force for its size and cranial shape and high performance plasticity. Bite force and cranial shape appear to have evolved rapidly in the M. microtis lineage. High performance capacity and high efficiency in finding motionless prey might be key traits that allow M. microtis, and perhaps other species, to successfully co-exist with other gleaning bats. PMID:22164308

Structural partitioning of complex structures in the medium-frequency range. An application to an automotive vehicle

NASA Astrophysics Data System (ADS)

Kassem, M.; Soize, C.; Gagliardini, L.

2011-02-01

In a recent work [ Journal of Sound and Vibration 323 (2009) 849-863] the authors presented an energy-density field approach for the vibroacoustic analysis of complex structures in the low and medium frequency ranges. In this approach, a local vibroacoustic energy model as well as a simplification of this model were constructed. In this paper, firstly an extension of the previous theory is performed in order to include the case of general input forces and secondly, a structural partitioning methodology is presented along with a set of tools used for the construction of a partitioning. Finally, an application is presented for an automotive vehicle.

Relationship between theory of mind and functional independence is mediated by executive function.

PubMed

Ahmed, Fayeza S; Miller, L Stephen

2013-06-01

Theory of mind (ToM) is the ability to comprehend another person's perspective. Although there is much literature of ToM in children, there is a limited and somewhat inconclusive amount of studies examining ToM in a geriatric population. This study examined ToM's relationship to functional independence. Two tests of ToM, tests of executive function, and a measure of functional ability were administered to cognitively intact older adults. Results showed that 1 test of ToM (Strange Stories test) significantly accounted for variance in functional ability, whereas the other did not (Faux Pas test). In addition, Strange Stories test performance was partially driven by a verbal abstraction-based executive function: proverb interpretation. A multiple mediation model was employed to examine whether executive functions explained the relationship between the Strange Stories test and functional ability. Results showed that both the combined and individual indirect effects of the executive function measures mediated the relationship. We argue that, although components of ToM are associated with functional independence, ToM does not appear to account for additional variance in functional independence beyond executive function measures. PsycINFO Database Record (c) 2013 APA, all rights reserved.

Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory

NASA Astrophysics Data System (ADS)

Ingenmey, Johannes; von Domaros, Michael; Perlt, Eva; Verevkin, Sergey P.; Kirchner, Barbara

2018-05-01

We applied the binary Quantum Cluster Equilibrium (bQCE) method to a number of alkylammonium-based protic ionic liquids in order to predict boiling points, vaporization enthalpies, and proton activities. The theory combines statistical thermodynamics of van-der-Waals-type clusters with ab initio quantum chemistry and yields the partition functions (and associated thermodynamic potentials) of binary mixtures over a wide range of thermodynamic phase points. Unlike conventional cluster approaches that are limited to the prediction of thermodynamic properties, dissociation reactions can be effortlessly included into the bQCE formalism, giving access to ionicities, as well. The method is open to quantum chemical methods at any level of theory, but combination with low-cost composite density functional theory methods and the proposed systematic approach to generate cluster sets provides a computationally inexpensive and mostly parameter-free way to predict such properties at good-to-excellent accuracy. Boiling points can be predicted within an accuracy of 50 K, reaching excellent accuracy for ethylammonium nitrate. Vaporization enthalpies are predicted within an accuracy of 20 kJ mol-1 and can be systematically interpreted on a molecular level. We present the first theoretical approach to predict proton activities in protic ionic liquids, with results fitting well into the experimentally observed correlation. Furthermore, enthalpies of vaporization were measured experimentally for some alkylammonium nitrates and an excellent linear correlation with vaporization enthalpies of their respective parent amines is observed.

Cadmium, an effector in the synthesis of thionein.

PubMed Central

Bryan, S E; Hidalgo, H A; Koppa, V; Smith, H A

1979-01-01

Cadmium can elicit the synthesis of thionein in liver cells independent of tissue-organ interactions. The metal diffuses across the plasma membrane and is partitioned between subcellular components in a time dependent manner such that thionein synthesis responds to levels of nonspecifically and specifically bound cytoplasmic metal. Cadmium appears to function at the transcriptional level, and the metal may act to increase the pool of specific m-RNA's. PMID:488043

The relationship between theory of mind and autobiographical memory in high-functioning autism and Asperger syndrome.

PubMed

Adler, Noga; Nadler, Benny; Eviatar, Zohar; Shamay-Tsoory, Simone G

2010-06-30

The relationship between theory of mind (ToM) and autobiographical memory (AM) in high-functioning autism (HFA) and Asperger syndrome (AS) has never been investigated. Here, we show that ToM abilities could be predicted by levels of AM in HFA and AS as compared to controls, suggesting that difficulties in AM are closely related to ToM impairments in HFA and AS.

Diagrammatic analysis of correlations in polymer fluids: Cluster diagrams via Edwards' field theory

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

Morse, David C.

2006-10-15

Edwards' functional integral approach to the statistical mechanics of polymer liquids is amenable to a diagrammatic analysis in which free energies and correlation functions are expanded as infinite sums of Feynman diagrams. This analysis is shown to lead naturally to a perturbative cluster expansion that is closely related to the Mayer cluster expansion developed for molecular liquids by Chandler and co-workers. Expansion of the functional integral representation of the grand-canonical partition function yields a perturbation theory in which all quantities of interest are expressed as functionals of a monomer-monomer pair potential, as functionals of intramolecular correlation functions of non-interacting molecules,more » and as functions of molecular activities. In different variants of the theory, the pair potential may be either a bare or a screened potential. A series of topological reductions yields a renormalized diagrammatic expansion in which collective correlation functions are instead expressed diagrammatically as functionals of the true single-molecule correlation functions in the interacting fluid, and as functions of molecular number density. Similar renormalized expansions are also obtained for a collective Ornstein-Zernicke direct correlation function, and for intramolecular correlation functions. A concise discussion is given of the corresponding Mayer cluster expansion, and of the relationship between the Mayer and perturbative cluster expansions for liquids of flexible molecules. The application of the perturbative cluster expansion to coarse-grained models of dense multi-component polymer liquids is discussed, and a justification is given for the use of a loop expansion. As an example, the formalism is used to derive a new expression for the wave-number dependent direct correlation function and recover known expressions for the intramolecular two-point correlation function to first-order in a renormalized loop expansion for coarse-grained models of binary homopolymer blends and diblock copolymer melts.« less

Source partitioning of methane emissions and its seasonality in the U.S. Midwest

Treesearch

Zichong Chen; Timothy J. Griffis; John M. Baker; Dylan B. Millet; Jeffrey D. Wood; Edward J. Dlugokencky; Arlyn E. Andrews; Colm Sweeney; Cheng Hu; Randall K. Kolka

2018-01-01

The methane (CH4) budget and its source partitioning are poorly constrained in the Midwestern United States. We used tall tower (185 m) aerodynamic flux measurements and atmospheric scale factor Bayesian inversions to constrain the monthly budget and to partition the total budget into natural (e.g., wetlands) and anthropogenic (e.g., livestock,...

Effect of organic ligands on Mg partitioning and Mg isotope fractionation during low-temperature precipitation of calcite in the absence of growth rate effects

NASA Astrophysics Data System (ADS)

Mavromatis, Vasileios; Immenhauser, Adrian; Buhl, Dieter; Purgstaller, Bettina; Baldermann, Andre; Dietzel, Martin

2017-06-01

Calcite growth rate has been previously shown to be the dominating parameter controlling both Mg partitioning and Mg isotope fractionation during calcite growth. In natural calcite precipitation environments - characterized by abundant organic material - the presence of dissolved organic molecules may affect these two parameters. In order to assess the role of organic molecules, steady state calcite growth experiments have been performed at 25 °C, 1 bar pCO2 and constant, within analytical uncertainty growth rate (rp = 10-7.4 mol m-2 s-1) in the presence of aqueous Mg and six organic ligands in the concentration range from 0.01 to 10 mM. The organic ligands used in this study are: (i) acetic acid, (ii) citric acid, (iii) glutamic acid, (iv) salycilic acid, (v) glycine, and (vi) ethylenediaminetetraacetic acid (EDTA). These contain one or more carboxyl- and amino-groups that are commonly present in natural organic substances found in lacustrine, fluvial, soil, cave, as well as in marine and earliest diagenetic porewater environments. Results shown here indicate that the presence of these carboxyl- and amino-groups promotes an increase in the partition coefficient of Mg in calcite (DMg = (Mg/Ca)calcite/(Mg/Ca)fluid) that can be attributed to their adsorption onto the calcite surfaces and the subsequent reduction of the active sites of growth. This increase of DMg values as a function of the supersaturation degree of calcite in the fluid phase can be described by the linear equation:

Drug Distribution. Part 1. Models to Predict Membrane Partitioning.

PubMed

Nagar, Swati; Korzekwa, Ken

2017-03-01

Tissue partitioning is an important component of drug distribution and half-life. Protein binding and lipid partitioning together determine drug distribution. Two structure-based models to predict partitioning into microsomal membranes are presented. An orientation-based model was developed using a membrane template and atom-based relative free energy functions to select drug conformations and orientations for neutral and basic drugs. The resulting model predicts the correct membrane positions for nine compounds tested, and predicts the membrane partitioning for n = 67 drugs with an average fold-error of 2.4. Next, a more facile descriptor-based model was developed for acids, neutrals and bases. This model considers the partitioning of neutral and ionized species at equilibrium, and can predict membrane partitioning with an average fold-error of 2.0 (n = 92 drugs). Together these models suggest that drug orientation is important for membrane partitioning and that membrane partitioning can be well predicted from physicochemical properties.

Assessing Advanced Theory of Mind in Children and Adolescents with High-Functioning Autism: The Spanish Version of the "Stories of Everyday Life"

ERIC Educational Resources Information Center

Lera-Miguel, Sara; Rosa, Mireia; Puig, Olga; Kaland, Nils; Lázaro, Luisa; Castro-Formieles, Josefina; Calvo, Rosa

2016-01-01

Most individuals with autism spectrum disorders often fail in tasks of theory of mind (ToM). However, those with normal intellectual functioning known as high functioning ASD (HF-ASD) sometimes succeed in mentalizing inferences. Some tools have been developed to more accurately test their ToM abilities. The aims of this study were to examine the…

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 Partition Function in the Four-Dimensional Schwarz-Type Topological Half-Flat Two-Form Gravity

NASA Astrophysics Data System (ADS)

Abe, Mitsuko

We derive the partition functions of the Schwarz-type four-dimensional topological half-flat two-form gravity model on K3-surface or T4 up to on-shell one-loop corrections. In this model the bosonic moduli spaces describe an equivalent class of a trio of the Einstein-Kähler forms (the hyper-Kähler forms). The integrand of the partition function is represented by the product of some bar ∂ -torsions. bar ∂ -torsion is the extension of R-torsion for the de Rham complex to that for the bar ∂ -complex of a complex analytic manifold.

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.

Particulate mercury in ambient air in Shanghai, China: Size-specific distribution, gas-particle partitioning, and association with carbonaceous composition.

PubMed

Han, Deming; Zhang, Jiaqi; Hu, Zihao; Ma, Yingge; Duan, Yusen; Han, Yan; Chen, Xiaojia; Zhou, Yong; Cheng, Jinping; Wang, Wenhua

2018-07-01

Mercury (Hg) has a complex atmospheric transformation cycle and acts as a global pollutant. Size-specific particle bound mercury (PBM) was implemented in different functional (industrial, urban and suburban) areas in Shanghai, China. The total concentration of 13-staged PBM (rang of 0.01-18.0 μm) varied of 99.0-611 pg/m 3 , with an average value of 318 ± 144 pg/m 3 . The Gaoqiao petrochemical industry (GQPI) site showed the highest concentrations, whereas the suburban Shanghai Jiao Tong University (SJTU) displayed the lowest. The PBM in nucleation, accumulation and coarse modes were 7.63-96.7, 69.5-455, and 9.43-176 pg/m 3 , respectively, and the fractions of 0.56-1.00 and 0.32-0.56 μm were the two most abundant. Both OC and EC displayed unimodal distribution patterns (peak of 0.56-1.00 μm) at GQPI, while bimodal distributions were observed at urban and suburban sites. Statistically positive correlations between the overall PBM and the corresponding PM and carbonaceous compounds (r = 0.38-0.54, p < 0.01), indicating their similar origins and OC/EC enhanced gaseous mercury forming PBM. The gas-particle partition model predicted gaseous oxidized mercury (GOM) were 253 ± 133, 237 ± 122, and 257 ± 144 pg/m 3 for GQPI, SAES and SJTU, respectively. The particle proportions of divalent mercury in the fraction of 0.32-1.00 μm were substantial (>80%), but smaller (<50%) for nucleation and coarse modes. The fraction of 9.90-18.00 μm occupied nearly 50% of the overall dry deposition fluxes of mercury. These finding highlight the emissions from different mercury and OC/EC origins, caused different size-specific distributions of PBM, which further affect their gas-particle partitioning and dry deposition of mercury species. Copyright © 2018 Elsevier Ltd. All rights reserved.

Full-potential multiple scattering theory with space-filling cells for bound and continuum states.

PubMed

Hatada, Keisuke; Hayakawa, Kuniko; Benfatto, Maurizio; Natoli, Calogero R

2010-05-12

We present a rigorous derivation of a real-space full-potential multiple scattering theory (FP-MST) that is free from the drawbacks that up to now have impaired its development (in particular the need to expand cell shape functions in spherical harmonics and rectangular matrices), valid both for continuum and bound states, under conditions for space partitioning that are not excessively restrictive and easily implemented. In this connection we give a new scheme to generate local basis functions for the truncated potential cells that is simple, fast, efficient, valid for any shape of the cell and reduces to the minimum the number of spherical harmonics in the expansion of the scattering wavefunction. The method also avoids the need for saturating 'internal sums' due to the re-expansion of the spherical Hankel functions around another point in space (usually another cell center). Thus this approach provides a straightforward extension of MST in the muffin-tin (MT) approximation, with only one truncation parameter given by the classical relation l(max) = kR(b), where k is the electron wavevector (either in the excited or ground state of the system under consideration) and R(b) is the radius of the bounding sphere of the scattering cell. Moreover, the scattering path operator of the theory can be found in terms of an absolutely convergent procedure in the l(max) --> ∞ limit. Consequently, this feature provides a firm ground for the use of FP-MST as a viable method for electronic structure calculations and makes possible the computation of x-ray spectroscopies, notably photo-electron diffraction, absorption and anomalous scattering among others, with the ease and versatility of the corresponding MT theory. Some numerical applications of the theory are presented, both for continuum and bound states.

Conjugative DNA Transfer Is Enhanced by Plasmid R1 Partitioning Proteins

PubMed Central

Gruber, Christian J.; Lang, Silvia; Rajendra, Vinod K. H.; Nuk, Monika; Raffl, Sandra; Schildbach, Joel F.; Zechner, Ellen L.

2016-01-01

Bacterial conjugation is a form of type IV secretion used to transport protein and DNA directly to recipient bacteria. The process is cell contact-dependent, yet the mechanisms enabling extracellular events to trigger plasmid transfer to begin inside the cell remain obscure. In this study of plasmid R1 we investigated the role of plasmid proteins in the initiation of gene transfer. We find that TraI, the central regulator of conjugative DNA processing, interacts physically, and functionally with the plasmid partitioning proteins ParM and ParR. These interactions stimulate TraI catalyzed relaxation of plasmid DNA in vivo and in vitro and increase ParM ATPase activity. ParM also binds the coupling protein TraD and VirB4-like channel ATPase TraC. Together, these protein-protein interactions probably act to co-localize the transfer components intracellularly and promote assembly of the conjugation machinery. Importantly these data also indicate that the continued association of ParM and ParR at the conjugative pore is necessary for plasmid transfer to start efficiently. Moreover, the conjugative pilus and underlying secretion machinery assembled in the absence of Par proteins mediate poor biofilm formation and are completely dysfunctional for pilus specific R17 bacteriophage uptake. Thus, functional integration of Par components at the interface of relaxosome, coupling protein, and channel ATPases appears important for an optimal conformation and effective activation of the transfer machinery. We conclude that low copy plasmid R1 has evolved an active segregation system that optimizes both its vertical and lateral modes of dissemination. PMID:27486582

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 smooth exit from eternal inflation?

NASA Astrophysics Data System (ADS)

Hawking, S. W.; Hertog, Thomas

2018-04-01

The usual theory of inflation breaks down in eternal inflation. We derive a dual description of eternal inflation in terms of a deformed Euclidean CFT located at the threshold of eternal inflation. The partition function gives the amplitude of different geometries of the threshold surface in the no-boundary state. Its local and global behavior in dual toy models shows that the amplitude is low for surfaces which are not nearly conformal to the round three-sphere and essentially zero for surfaces with negative curvature. Based on this we conjecture that the exit from eternal inflation does not produce an infinite fractal-like multiverse, but is finite and reasonably smooth.

Diffusion of Polymers through Periodic Networks of Lipid-Based Nanochannels.

PubMed

Ghanbari, Reza; Assenza, Salvatore; Saha, Abhijit; Mezzenga, Raffaele

2017-04-11

We present an experimental investigation of the diffusion of unfolded polymers in the triply-periodic water-channel network of inverse bicontinuous cubic phases. Depending on the chain size, our results indicate the presence of two different dynamical regimes corresponding to Zimm and Rouse diffusion. We support our findings by scaling arguments based on a combination of blob and effective-medium theories and suggest the presence of a third regime where dynamics is driven by reptation. Our experimental results also show an increasing behavior of the partition coefficient as a function of the polymer molecular weight, indicative of a reduction in the conformational degrees of freedom induced by the confinement.

An adaptive interpolation scheme for molecular potential energy surfaces

NASA Astrophysics Data System (ADS)

Kowalewski, Markus; Larsson, Elisabeth; Heryudono, Alfa

2016-08-01

The calculation of potential energy surfaces for quantum dynamics can be a time consuming task—especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version.

The Solidification Velocity of Undercooled Nickel and Titanium Alloys with Dilute Solute

NASA Technical Reports Server (NTRS)

Algoso, Paul R.; Altgilbers, A. S.; Hofmeister, William H.; Bayuzick, Robert J.

2003-01-01

The study of solidification velocity is important for two reasons. First, understanding the manner in which the degree of undercooling of the liquid and solidification velocity affect the microstructure of the solid is fundamental. Second, there is disagreement between theoretical predictions of the relationship between undercooling and solidification velocity and experimental results. Thus, the objective of this research is to accurately and systematically quantify the solidification velocity as a function of undercooling for dilute nickel-and titanium-based alloys. The alloys chosen for study cover a wide range of equilibrium partition coefficients, and the results are compared to current theory.

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study.

PubMed

Vogiatzis, Konstantinos D; Li Manni, Giovanni; Stoneburner, Samuel J; Ma, Dongxia; Gagliardi, Laura

2015-07-14

The applicability and accuracy of the generalized active space self-consistent field, (GASSCF), and (SplitGAS) methods are presented. The GASSCF method enables the exploration of larger active spaces than with the conventional complete active space SCF, (CASSCF), by fragmentation of a large space into subspaces and by controlling the interspace excitations. In the SplitGAS method, the GAS configuration interaction, CI, expansion is further partitioned in two parts: the principal, which includes the most important configuration state functions, and an extended, containing less relevant but not negligible ones. An effective Hamiltonian is then generated, with the extended part acting as a perturbation to the principal space. Excitation energies of ozone, furan, pyrrole, nickel dioxide, and copper tetrachloride dianion are reported. Various partitioning schemes of the GASSCF and SplitGAS CI expansions are considered and compared with the complete active space followed by second-order perturbation theory, (CASPT2), and multireference CI method, (MRCI), or available experimental data. General guidelines for the optimum applicability of these methods are discussed together with their current limitations.

Numbers and functions in quantum field theory

NASA Astrophysics Data System (ADS)

Schnetz, Oliver

2018-04-01

We review recent results in the theory of numbers and single-valued functions on the complex plane which arise in quantum field theory. These results are the basis for a new approach to high-loop-order calculations. As concrete examples, we provide scheme-independent counterterms of primitive log-divergent graphs in ϕ4 theory up to eight loops and the renormalization functions β , γ , γm of dimensionally regularized ϕ4 theory in the minimal subtraction scheme up to seven loops.

Deficits of cognitive theory of mind and its relationship with functioning in individuals with an at-risk mental state and first-episode psychosis.

PubMed

Ohmuro, Noriyuki; Katsura, Masahiro; Obara, Chika; Kikuchi, Tatsuo; Sakuma, Atsushi; Iizuka, Kunio; Hamaie, Yumiko; Ito, Fumiaki; Matsuoka, Hiroo; Matsumoto, Kazunori

2016-09-30

Disturbance of theory of mind (ToM) and its relationship with functioning in schizophrenia is well documented; however, this is unclear in spectrum disorders like at-risk mental state (ARMS) and first-episode psychosis (FEP). To assess mental state reasoning ability, the total score of the Theory of Mind Picture Stories Task questionnaire was compared among 36 Japanese individuals with ARMS, 40 with FEP, and 25 healthy controls (HC). Pearson's correlations between ToM performance and global and social functioning indices were examined. ToM performance for FEP and ARMS subjects was significantly lower than that for HC, though the significance of the difference between the ARMS and HC disappeared when controlling for premorbid IQ. ToM deficits in ARMS subjects were confirmed only in the comprehension of higher-order false belief. Only among FEP subjects were ToM performance and global functioning significantly correlated, though the significance disappeared when controlling for neurocognitive performance or dose of antipsychotics. No significant correlation between ToM performance and social functioning was observed in the FEP and ARMS groups. The current findings suggest that ToM deficits emerge in ARMS subjects confined within a higher-order domain, and that the relationship between ToM impairment and functional deterioration might be established after psychosis onset. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

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.

Late-time structure of the Bunch-Davies de Sitter wavefunction

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

Anninos, Dionysios; Anous, Tarek; Freedman, Daniel Z.

2015-11-30

We examine the late time behavior of the Bunch-Davies wavefunction for interacting light fields in a de Sitter background. We use perturbative techniques developed in the framework of AdS/CFT, and analytically continue to compute tree and loop level contributions to the Bunch-Davies wavefunction. We consider self-interacting scalars of general mass, but focus especially on the massless and conformally coupled cases. We show that certain contributions grow logarithmically in conformal time both at tree and loop level. We also consider gauge fields and gravitons. The four-dimensional Fefferman-Graham expansion of classical asymptotically de Sitter solutions is used to show that the wavefunctionmore » contains no logarithmic growth in the pure graviton sector at tree level. Finally, assuming a holographic relation between the wavefunction and the partition function of a conformal field theory, we interpret the logarithmic growths in the language of conformal field theory.« less

"Analytic continuation" of = 2 minimal model

NASA Astrophysics Data System (ADS)

Sugawara, Yuji

2014-04-01

In this paper we discuss what theory should be identified as the "analytic continuation" with N rArr -N of the {mathcal N}=2 minimal model with the central charge hat {c} = 1 - frac {2}{N}. We clarify how the elliptic genus of the expected model is written in terms of holomorphic linear combinations of the "modular completions" introduced in [T. Eguchi and Y. Sugawara, JHEP 1103, 107 (2011)] in the SL(2)_{N+2}/U(1) supercoset theory. We further discuss how this model could be interpreted as a kind of model of the SL(2)_{N+2}/U(1) supercoset in the (widetilde {{R}},widetilde {R}) sector, in which only the discrete spectrum appears in the torus partition function and the potential IR divergence due to the non-compactness of the target space is removed. We also briefly discuss possible definitions of the sectors with other spin structures.

Parcellation in Left Lateral Parietal Cortex Is Similar in Adults and Children

PubMed Central

Nelson, Steven M.; Cohen, Alexander L.; Power, Jonathan D.; Coalson, Rebecca S.; Miezin, Francis M.; Vogel, Alecia C.; Dubis, Joseph W.; Church, Jessica A.; Petersen, Steven E.; Schlaggar, Bradley L.

2012-01-01

A key question in developmental neuroscience involves understanding how and when the cerebral cortex is partitioned into distinct functional areas. The present study used functional connectivity MRI mapping and graph theory to identify putative cortical areas and generate a parcellation scheme of left lateral parietal cortex (LLPC) in 7 to 10-year-old children and adults. Results indicated that a majority of putative LLPC areas could be matched across groups (mean distance between matched areas across age: 3.15 mm). Furthermore, the boundaries of children's putative LLPC areas respected the boundaries generated from the adults' parcellation scheme for a majority of children's areas (13/15). Consistent with prior research, matched LLPC areas showed age-related differences in functional connectivity strength with other brain regions. These results suggest that LLPC cortical parcellation and functional connectivity mature along different developmental trajectories, with adult-like boundaries between LLPC areas established in school-age children prior to adult-like functional connectivity. PMID:21810781

Theory of mind and functionality in bipolar patients with symptomatic remission.

PubMed

Barrera, Angeles; Vázquez, Gustavo; Tannenhaus, Lucila; Lolich, María; Herbst, Luis

2013-01-01

Functional deficits are commonly observed in bipolar disorder after symptomatic remission. Social cognition deficits have also been reported, which could contribute to dysfunction in patients with bipolar disorder in remission. Twelve bipolar disorder patients in symptomatic remission (7 patients with bipolar disorder type I and 5 with bipolar disorder type II) and 12 healthy controls completed the Reading the Mind in the Eyes Test and the Faux Pas Test to evaluate theory of mind (ToM). Both groups also completed the Functional Assessment Short Test (FAST). The performance of the bipolar patients in the cognitive component of ToM was below normal, although the difference between the control group was not statistically significant (P=.078), with a trend to a worse performance associated with a higher number of depressive episodes (P=.082). There were no statistically significant differences between groups for the emotional component of ToM. Global functionality was significantly lower in bipolar patients compared to the control group (P=.001). Significant differences were also observed between both groups in five of the six dimensions of functionality assessed. No significant correlation was found between functionality and theory of mind. Bipolar patients in symptomatic remission exhibit impairments in several areas of functioning. Cognitive ToM appears more affected than emotional ToM. Deficits in ToM were not related to functional impairment. Copyright © 2012 SEP y SEPB. Published by Elsevier Espana. All rights reserved.

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.

Normalized Cut Algorithm for Automated Assignment of Protein Domains

NASA Technical Reports Server (NTRS)

Samanta, M. P.; Liang, S.; Zha, H.; Biegel, Bryan A. (Technical Monitor)

2002-01-01

We present a novel computational method for automatic assignment of protein domains from structural data. At the core of our algorithm lies a recently proposed clustering technique that has been very successful for image-partitioning applications. This grap.,l-theory based clustering method uses the notion of a normalized cut to partition. an undirected graph into its strongly-connected components. Computer implementation of our method tested on the standard comparison set of proteins from the literature shows a high success rate (84%), better than most existing alternative In addition, several other features of our algorithm, such as reliance on few adjustable parameters, linear run-time with respect to the size of the protein and reduced complexity compared to other graph-theory based algorithms, would make it an attractive tool for structural biologists.

The influence of an interface electric field on the distribution coefficient of chromium in LiNbO 3

NASA Astrophysics Data System (ADS)

Uda, Satoshi; Tiller, William A.

1992-06-01

The effective solute partitioning of chromium was investigated on single crystals of LiNbO 3 grown by the laser-heated pedestal growth (LHPG) technique. Electric field effects at the interface influence this solute partitioning, leading to an electric field-dependent effective solute distribution coefficient, kE. The LHPG technique made it possible to explore these field effects by controllably changing the growth velocity ( V) and the temperature gradient ( GS, GL) near the interface over a wide range. The electric field generated via the temperature gradient is associated with the thermoelectric power while an additional electric field is growth rate associated via a charge separation effect. By applying the Burton-Prim-Slichter (BPS) theory to our experimental data, we found the phase diagram solute partition coefficient to be k0 ≈ 3.65, while the field-influenced solute partition coefficient ( V = 0) was k' EO ≈ 8.17 at GL ≈ 11500°C/cm. It is theoretically shown that the same considerations can be applied to all ionic partitioning at a solid-liquid interface.

Birationality and Landau-Ginzburg Models

NASA Astrophysics Data System (ADS)

Clarke, Patrick

2017-08-01

We introduce a new technique for approaching birationality questions that arise in the mirror symmetry of complete intersections in toric varieties. As an application we answer affirmatively and conclusively the question of Batyrev-Nill (Integer points in polyhedra—geometry, number theory, representation theory, algebra, optimization, statistics, volume 452 of Contemporary mathematics. American Mathematical Society, Providence, pp 35-66, 2008) about the birationality of Calabi-Yau families associated to multiple mirror nef-partitions. This completes the progress in this direction made by Li's breakthrough (Li in Adv Math 299:71-107, 2016). In the process, we obtain results in the theory of Borisov's nef-partitions (Borisov in Towards the mirror symmetry for Calabi-Yau complete intersections in Gorenstein toric Fano varieties, 1993. arXiv:alg-geom/9310001 ) and provide new insight into the geometric content of the multiple mirror phenomenon.

Solving Multi-variate Polynomial Equations in a Finite Field

DTIC Science & Technology

2013-06-01

Algebraic Background In this section, some algebraic definitions and basics are discussed as they pertain to this re- search. For a more detailed...definitions and basics are discussed as they pertain to this research. For a more detailed treatment, consult a graph theory text such as [10]. A graph G...graph if V(G) can be partitioned into k subsets V1,V2, ...,Vk such that uv is only an edge of G if u and v belong to different partite sets. If, in

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

Experimental investigation of As, Sb and Cs behavior during olivine serpentinization in hydrothermal alkaline systems

NASA Astrophysics Data System (ADS)

Lafay, Romain; Montes-Hernandez, German; Janots, Emilie; Munoz, Manuel; Auzende, Anne Line; Gehin, Antoine; Chiriac, Rodica; Proux, Olivier

2016-04-01

While Fluid-Mobile Elements (FMEs) such as B, Sb, Li, As or Cs are particularly concentrated in serpentinites, data on FME fluid-serpentine partitioning, distribution, and sequestration mechanisms are missing. In the present experimental study, the behavior of Sb, As and Cs during San Carlos olivine serpentinization was investigated using accurate mineralogical, geochemical, and spectroscopic characterization. Static-batch experiments were conducted at 200 °C, under saturated vapor pressure (≈1.6 MPa), for initial olivine grain sizes of <30 μm (As), 30-56 μm (As, Cs, Sb) and 56-150 μm (Cs) and for periods comprised between 3 and 90 days. High-hydroxyl-alkaline fluid enriched with 200 mg L-1 of a single FME was used and a fluid/solid weight ratio of 15. For these particular conditions, olivine is favorably replaced by a mixture of chrysotile, polygonal serpentine and brucite. Arsenic, Cs or Sb reaction product content was determined as a function of reaction advancement for the different initial olivine grain sizes investigated. The results confirm that serpentinization products have a high FME uptake capacity with the partitioning coefficient increasing such as CsDp/fl = 1.5-1.6 < AsDp/fl = 3.5-4.5 < SbDp/fl = 28 after complete reaction of the 30-56 μm grain-sized olivine. The sequestration pathways of the three elements are however substantially different. While the As partition coefficient remains constant throughout the serpentinization reaction, the Cs partition coefficient decreases abruptly in the first stages of the reaction to reach a constant value after the reaction is 40-60% complete. Both As and Cs partitioning appear to decrease with increasing initial olivine grain size, but there is no significant difference in the partitioning coefficient between the 30-56 and 56-150 μm grain size after complete serpentinization. X-ray absorption spectroscopy (XAS) measurements combined with X-ray chemical measurements reveal that the As(V) is mainly adsorbed onto the serpentinization products, especially brucite. In contrast, mineralogical characterization combined with XAS spectroscopy reveal redox sensitivity for Sb sequestration within serpentine products, depending on the progress of the reaction. When serpentinization is <50%, initial Sb(III) is oxidized into Sb(V) and substantially adsorbed onto serpentine. For higher degrees of reaction, a decrease in Sb sequestration by serpentine products is observed and is attributed to a reduction of Sb(V) into Sb(III). This stage is characterized by the precipitation of Sb-Ni-rich phases and a lower bulk partitioning coefficient compared to that of the serpentine and brucite assemblage. Antimony reduction appears linked to water reduction accompanying the bulk iron oxidation, as half the initial Fe(II) is oxidized into Fe(III) and incorporated into the serpentine products once the reaction is over. The reduction of Sb implies a decrease of its solubility, but the type of secondary Sb-rich phases identified here might not be representative of natural systems where Sb concentrations are lower. These results bring new insights into the uptake of FME by sorption on serpentine products that may form in hydrothermal environments at low temperatures. FME sequestration here appears to be sensitive to various physicochemical parameters and more particularly to redox conditions that appear to play a preponderant role in the concentrations and mechanism of sequestration of redox-sensitive elements.

Reading Economics, Thinking Education: The Relevance--and Irrelevance--of Economic Theory for Curriculum Research

ERIC Educational Resources Information Center

Rutkowski, David; Rutkowski, Leslie; Langfeldt, Gjert

2012-01-01

This paper aims to better understand economists' increasingly influential voice to the conversation of schooling and education. It draws on curriculum theory to develop a framework for analysis of current economic research in education. The framework consists of the following tri-partition: the political, the practical, and the programmatical.…

Equilibrium isotopic fractionation of copper during oxidation/reduction, aqueous complexation and ore-forming processes: Predictions from hybrid density functional theory

NASA Astrophysics Data System (ADS)

Sherman, David M.

2013-10-01

Copper exists as two isotopes: 65Cu (∼30.85%) and 63Cu (∼69.15%). The isotopic composition of copper in secondary minerals, surface waters and oxic groundwaters is 1-12‰ heavier than that of copper in primary sulfides. Changes in oxidation state and complexation should yield substantial isotopic fractionation between copper species but it is unclear to what extent the observed Cu isotopic variations reflect equilibrium fractionation. Here, I calculate the reduced partition function ratios for chalcopyrite (CuFeS2), cuprite (Cu2O), tenorite (CuO) and aqueous Cu+, Cu+2 complexes using periodic and molecular hybrid density functional theory to predict the equilibrium isotopic fractionation of Cu resulting from oxidation of Cu+ to Cu+2 and by complexation of dissolved Cu. Among the various copper(II) complexes in aqueous environments, there is a significant (1.3‰) range in the reduced partition function ratios. Oxidation and congruent dissolution of chalcopyrite (CuFeS2) to dissolved Cu+2 (as Cu(H2O)5+2) yields 65-63δ(Cu+2-CuFeS2) = 3.1‰ at 25 °C; however, chalcopyrite oxidation/dissolution is incongruent so that the observed isotopic fractionation will be less. Secondary precipitation of cuprite (Cu2O) would yield further enrichment of dissolved 65Cu since 65-63δ(Cu+2-Cu2O) is 1.2‰ at 25 °C. However, precipitation of tenorite (CuO) will favor the heavy isotope by +1.0‰ making dissolved Cu isotopically lighter. These are upper-limit estimates for equilibrium fractionation. Therefore, the extremely large (9‰) fractionations between dissolved Cu+2 (or Cu+2 minerals) and primary Cu+ sulfides observed in supergene environments must reflect Rayleigh (open-system) or kinetic fractionation. Finally the previously proposed (Asael et al., 2009) use of δ65Cu in chalcopyrite to estimate the oxidation state of fluids that transported Cu in stratiform sediment-hosted copper deposits is refined.

Many-Body Quantum Chaos: Analytic Connection to Random Matrix Theory

NASA Astrophysics Data System (ADS)

Kos, Pavel; Ljubotina, Marko; Prosen, Tomaž

2018-04-01

A key goal of quantum chaos is to establish a relationship between widely observed universal spectral fluctuations of clean quantum systems and random matrix theory (RMT). Most prominent features of such RMT behavior with respect to a random spectrum, both encompassed in the spectral pair correlation function, are statistical suppression of small level spacings (correlation hole) and enhanced stiffness of the spectrum at large spectral ranges. For single-particle systems with fully chaotic classical counterparts, the problem has been partly solved by Berry [Proc. R. Soc. A 400, 229 (1985), 10.1098/rspa.1985.0078] within the so-called diagonal approximation of semiclassical periodic-orbit sums, while the derivation of the full RMT spectral form factor K (t ) (Fourier transform of the spectral pair correlation function) from semiclassics has been completed by Müller et al. [Phys. Rev. Lett. 93, 014103 (2004), 10.1103/PhysRevLett.93.014103]. In recent years, the questions of long-time dynamics at high energies, for which the full many-body energy spectrum becomes relevant, are coming to the forefront even for simple many-body quantum systems, such as locally interacting spin chains. Such systems display two universal types of behaviour which are termed the "many-body localized phase" and "ergodic phase." In the ergodic phase, the spectral fluctuations are excellently described by RMT, even for very simple interactions and in the absence of any external source of disorder. Here we provide a clear theoretical explanation for these observations. We compute K (t ) in the leading two orders in t and show its agreement with RMT for nonintegrable, time-reversal invariant many-body systems without classical counterparts, a generic example of which are Ising spin-1 /2 models in a periodically kicking transverse field. In particular, we relate K (t ) to partition functions of a class of twisted classical Ising models on a ring of size t ; hence, the leading-order RMT behavior K (t )≃2 t is a consequence of translation and reflection symmetry of the Ising partition function.

Alterations in internal partitioning of carbon in soybean plants in response to nitrogen stress

NASA Technical Reports Server (NTRS)

Rufty, T. W. Jr; Raper, C. D. Jr; Huber, S. C.

1984-01-01

Alterations in internal partitioning of carbon were evaluated in plants exposed to limited nitrogen supply. Vegetative, nonnodulated soybean plants (Glycine max (L.) Merrill, 'Ransom') were grown for 21 days with 1.0 mM NO3- and then exposed to solutions containing 1.0, 0.1, or 0.0 mM NO3- for a 25-day treatment period. In nitrogen-limited plants, there were decreases in emergence of new leaves and in the expansion rate and final area at full expansion of individual leaves. As indicated by alterations in accumulation of dry weight, a larger proportion of available carbon in the plant was partitioned to the roots with decreased availability of nitrogen. Partitioning of reduced nitrogen to the root also was increased and, in plants devoid of an external supply, considerable redistribution of reduced nitrogen from leaves to the root occurred. The general decrease in growth potential and sink strength for nutrients in leaves of nitrogen-limited plants suggested that factors other than simply availability of nitrogen likely were involved in the restriction of growth in the leaf canopy and the associated increase in carbon allocation to the roots.

Argyres–Douglas theories, S 1 reductions, and topological symmetries

DOE PAGES

Buican, Matthew; Nishinaka, Takahiro

2015-12-21

In a recent paper, we proposed closed-form expressions for the superconformal indices of the (A(1), A(2n-3)) and(A(1), D-2n) Argyres-Douglas (AD) superconformal field theories (SCFTs) in the Schur limit. Following up on our results, we turn our attention to the small S-1 regime of these indices. As expected on general grounds, our study reproduces the S-3 partition functions of the resulting dimensionally reduced theories. However, we show that in all cases-with the exception of the reduction of the (A(1), D-4) SCFTcertain imaginary partners of real mass terms are turned on in the corresponding mirror theories. We interpret these deformations as Rmore » symmetry mixing with the topological symmetries of the direct S-1 reductions. Moreover, we argue that these shifts occur in any of our theories whose four-dimensional N = 2 superconformal U(1)(R) symmetry does not obey an SU(2) quantization condition. We then use our R symmetry map to find the fourdimensional ancestors of certain three-dimensional operators. Somewhat surprisingly, this picture turns out to imply that the scaling dimensions of many of the chiral operators of the four-dimensional theory are encoded in accidental symmetries of the three-dimensional theory. We also comment on the implications of our work on the space of general N = 2 SCFTs.« less

Argyres–Douglas theories, S 1 reductions, and topological symmetries

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

Buican, Matthew; Nishinaka, Takahiro

In a recent paper, we proposed closed-form expressions for the superconformal indices of the (A(1), A(2n-3)) and(A(1), D-2n) Argyres-Douglas (AD) superconformal field theories (SCFTs) in the Schur limit. Following up on our results, we turn our attention to the small S-1 regime of these indices. As expected on general grounds, our study reproduces the S-3 partition functions of the resulting dimensionally reduced theories. However, we show that in all cases-with the exception of the reduction of the (A(1), D-4) SCFTcertain imaginary partners of real mass terms are turned on in the corresponding mirror theories. We interpret these deformations as Rmore » symmetry mixing with the topological symmetries of the direct S-1 reductions. Moreover, we argue that these shifts occur in any of our theories whose four-dimensional N = 2 superconformal U(1)(R) symmetry does not obey an SU(2) quantization condition. We then use our R symmetry map to find the fourdimensional ancestors of certain three-dimensional operators. Somewhat surprisingly, this picture turns out to imply that the scaling dimensions of many of the chiral operators of the four-dimensional theory are encoded in accidental symmetries of the three-dimensional theory. We also comment on the implications of our work on the space of general N = 2 SCFTs.« less

Recursive inverse factorization.

PubMed

Rubensson, Emanuel H; Bock, Nicolas; Holmström, Erik; Niklasson, Anders M N

2008-03-14

A recursive algorithm for the inverse factorization S(-1)=ZZ(*) of Hermitian positive definite matrices S is proposed. The inverse factorization is based on iterative refinement [A.M.N. Niklasson, Phys. Rev. B 70, 193102 (2004)] combined with a recursive decomposition of S. As the computational kernel is matrix-matrix multiplication, the algorithm can be parallelized and the computational effort increases linearly with system size for systems with sufficiently sparse matrices. Recent advances in network theory are used to find appropriate recursive decompositions. We show that optimization of the so-called network modularity results in an improved partitioning compared to other approaches. In particular, when the recursive inverse factorization is applied to overlap matrices of irregularly structured three-dimensional molecules.

In your eyes: does theory of mind predict impaired life functioning in bipolar disorder?

PubMed

Purcell, Amanda L; Phillips, Mary; Gruber, June

2013-12-01

Deficits in emotion perception and social functioning are strongly implicated in bipolar disorder (BD). Examining theory of mind (ToM) may provide one potential mechanism to explain observed socio-emotional impairments in this disorder. The present study prospectively investigated the relationship between theory of mind performance and life functioning in individuals diagnosed with BD compared to unipolar depression and healthy control groups. Theory of mind (ToM) performance was examined in 26 individuals with remitted bipolar I disorder (BD), 29 individuals with remitted unipolar depression (UD), and 28 healthy controls (CTL) using a well-validated advanced theory of mind task. Accuracy and response latency scores were calculated from the task. Life functioning was measured during a 12 month follow-up session. No group differences for ToM accuracy emerged. However, the BD group exhibited significantly shorter response times than the UD and CTL groups. Importantly, quicker response times in the BD group predicted greater life functioning impairment at a 12-month follow-up, even after controlling for baseline symptoms. The stimuli were static representations of emotional states and do not allow for evaluating the appropriateness of context during emotional communication; due to sample size, neither specific comorbidities nor medication effects were analyzed for the BD and UD groups; preliminary status of theory of mind as a construct. Results suggest that quickened socio-emotional decision making may represent a risk factor for future functional impairment in BD. Copyright © 2013 Elsevier B.V. All rights reserved.

Anion-π aromatic neutral tweezers complexes: are they stable in polar solvents?

PubMed

Sánchez-Lozano, Marta; Otero, Nicolás; Hermida-Ramón, Jose M; Estévez, Carlos M; Mandado, Marcos

2011-03-17

The impact of the solvent environment on the stabilization of the complexes formed by fluorine (T-F) and cyanide (T-CN) substituted tweezers with halide anions has been investigated theoretically. The study was carried out using computational methodologies based on density functional theory (DFT) and symmetry adapted perturbation theory (SAPT). Interaction energies were obtained at the M05-2X/6-31+G* level. The obtained results show a large stability of the complexes in solvents with large dielectric constant and prove the suitability of these molecular tweezers as potential hosts for anion recognition in solution. A detailed analysis of the effects of the solvent on the electron withdrawing ability of the substituents and its influence on the complex stability has been performed. In particular, the interaction energy in solution was split up into intermonomer and solvent-complex terms. In turn, the intermonomer interaction energy was partitioned into electrostatic, exchange, and polarization terms. Polar resonance structures in T-CN complexes are favored by polar solvents, giving rise to a stabilization of the intermonomer interaction, the opposite is found for T-F complexes. The solvent-complex energy increases with the polarity of the solvent in T-CN complexes, nonetheless the energy reaches a maximum and then decreases slowly in T-F complexes. An electron density analysis was also performed before and after complexation, providing an explanation to the trends followed by the interaction energies and their different components in solution.

Gradient elution behavior of proteins in hydrophobic interaction chromatography with U-shaped retention factor curves.

PubMed

Creasy, Arch; Lomino, Joseph; Barker, Gregory; Khetan, Anurag; Carta, Giorgio

2018-04-27

Protein retention in hydrophobic interaction chromatography is described by the solvophobic theory as a function of the kosmostropic salt concentration. In general, an increase in salt concentration drives protein partitioning to the hydrophobic surface while a decrease reduces it. In some cases, however, protein retention also increases at low salt concentrations resulting in a U-shaped retention factor curve. During gradient elution the salt concentration is gradually decreased from a high value thereby reducing the retention factor and increasing the protein chromatographic velocity. For these conditions, a steep gradient can overtake the protein in the column, causing it to rebind. Two dynamic models, one based on the local equilibrium theory and the other based on the linear driving force approximation, are presented. We show that the normalized gradient slope determines whether the protein elutes in the gradient, partially elutes, or is trapped in the column. Experimental results are presented for two different monoclonal antibodies and for lysozyme on Capto Phenyl (High Sub) resin. One of the mAbs and lysozyme exhibit U-shaped retention factor curves and for each, we determine the critical gradient slope beyond which 100% recovery is no longer possible. Elution with a reverse gradient is also demonstrated at low salt concentrations for these proteins. Understanding this behavior has implications in the design of gradient elution since the gradient slope impacts protein recovery. Copyright © 2018 Elsevier B.V. All rights reserved.

Scaled lattice fermion fields, stability bounds, and regularity

NASA Astrophysics Data System (ADS)

O'Carroll, Michael; Faria da Veiga, Paulo A.

2018-02-01

We consider locally gauge-invariant lattice quantum field theory models with locally scaled Wilson-Fermi fields in d = 1, 2, 3, 4 spacetime dimensions. The use of scaled fermions preserves Osterwalder-Seiler positivity and the spectral content of the models (the decay rates of correlations are unchanged in the infinite lattice). In addition, it also results in less singular, more regular behavior in the continuum limit. Precisely, we treat general fermionic gauge and purely fermionic lattice models in an imaginary-time functional integral formulation. Starting with a hypercubic finite lattice Λ ⊂(aZ ) d, a ∈ (0, 1], and considering the partition function of non-Abelian and Abelian gauge models (the free fermion case is included) neglecting the pure gauge interactions, we obtain stability bounds uniformly in the lattice spacing a ∈ (0, 1]. These bounds imply, at least in the subsequential sense, the existence of the thermodynamic (Λ ↗ (aZ ) d) and the continuum (a ↘ 0) limits. Specializing to the U(1) gauge group, the known non-intersecting loop expansion for the d = 2 partition function is extended to d = 3 and the thermodynamic limit of the free energy is shown to exist with a bound independent of a ∈ (0, 1]. In the case of scaled free Fermi fields (corresponding to a trivial gauge group with only the identity element), spectral representations are obtained for the partition function, free energy, and correlations. The thermodynamic and continuum limits of the free fermion free energy are shown to exist. The thermodynamic limit of n-point correlations also exist with bounds independent of the point locations and a ∈ (0, 1], and with no n! dependence. Also, a time-zero Hilbert-Fock space is constructed, as well as time-zero, spatially pointwise scaled fermion creation operators which are shown to be norm bounded uniformly in a ∈ (0, 1]. The use of our scaled fields since the beginning allows us to extract and isolate the singularities of the free energy when a ↘ 0.

Vecteurs Singuliers des Theories des Champs Conformes Minimales

NASA Astrophysics Data System (ADS)

Benoit, Louis

En 1984 Belavin, Polyakov et Zamolodchikov revolutionnent la theorie des champs en explicitant une nouvelle gamme de theories, les theories quantiques des champs bidimensionnelles invariantes sous les transformations conformes. L'algebre des transformations conformes de l'espace-temps presente une caracteristique remarquable: en deux dimensions elle possede un nombre infini de generateurs. Cette propriete impose de telles conditions aux fonctions de correlations qu'il est possible de les evaluer sans aucune approximation. Les champs des theories conformes appartiennent a des representations de plus haut poids de l'algebre de Virasoro, une extension centrale de l'algebre conforme du plan. Ces representations sont etiquetees par h, le poids conforme de leur vecteur de plus haut poids, et par la charge centrale c, le facteur de l'extension centrale, commune a toutes les representations d'une meme theorie. Les theories conformes minimales sont constituees d'un nombre fini de representations. Parmi celles-ci se trouvent des theories unitaires dont les representation forment la serie discrete de l'algebre de Virasoro; leur poids h a la forme h_{p,q}(m)=[ (p(m+1) -qm)^2-1] (4m(m+1)), ou p,q et m sont des entiers positifs et p+q<= m+1. L'entier m parametrise la charge centrale: c(m)=1 -{6over m(m+1)} avec n>= 2. Ces representations possedent un sous-espace invariant engendre par deux sous-representations avec h_1=h_{p,q} + pq et h_2=h_{p,q} + (m-p)(m+1-q) dont chacun des vecteurs de plus haut poids portent le nom de vecteur singulier et sont notes respectivement |Psi _{p,q}> et |Psi_{m-p,m+1-q}>. . Les theories super-conformes sont une version super-symetrique des theories conformes. Leurs champs appartiennent a des representation de plus haut poids de l'algebre de Neveu-Schwarz, une des deux extensions super -symetriques de l'algebre de Virasoro. Les theories super -conformes minimales possedent la meme structure que les theories conformes minimales. Les representations sont elements de la serie h_{p,q}= [ (p(m+2)-qm)^2-4] /(8m(m+2)) ou p,q et m sont des entiers positifs, p et q etant de meme parite, et p+q<= m+2. La charge centrale est donnee par c(m)={3over 2}-{12over m(m+2)} avec m >= 2. Les vecteurs singuliers | Psi_{p,q}> et |Psi_{m-p,m+2-q} > sont respectivement de poids h _{p,q}+pq/2 et h_ {p,q}+(m-p)(m+2-q)/2.. Les vecteurs singuliers ont une norme nulle et on doit les eliminer des representations pour que celles -ci soient unitaires. Cette elimination engendrent des equations (super-)differentielles qui dependent directement de la forme explicite des vecteurs singuliers et auxquelles doivent obeir les fonctions de correlations de la theorie. Ainsi la connaissance de ces vecteurs singuliers est intimement reliee au calcul des fonctions de correlation. Les equations definissant les vecteurs singuliers forment un systeme lineaire surdetermine dont le nombre d'equations est de l'ordre de N(pq), le nombre de partitions de l'entier pq. Puisque les vecteurs singuliers jouent un role capital en theorie conforme, il est naturel de chercher des formes explicites pour les vecteurs (ou pour des familles infinies de ceux -ci). Nous donnons ici la forme explicite pour la famille infinie de vecteurs singuliers ayant un de ses indices egal a 1, pour les algebres de Virasoro et de Neveu-Schwarz. Depuis ces decouvertes, d'autres techniques de construction des vecteurs singuliers ont ete developpees, dont celle de Bauer, Di Francesco, Itzykson et Zuber pour l'algebre de Virasoro qui reproduit directement l'expression explicite des vecteurs singuliers |Psi _{1,q}> et |Psi_{p,1}>. Ils ont utilise l'algebre des produits d'operateurs et la fusion entre representations irreductibles pour engendrer des relations de recurence produisant les vecteurs singuliers. Dans le dernier chapitre de cette these nous adaptons cet algorithme a la construction des vecteurs singuliers de l'algebre de Neveu-Schwarz.

Five-year trends of selected halogenated flame retardants in the atmosphere of Northeast China.

PubMed

Li, Wen-Long; Liu, Li-Yan; Song, Wei-Wei; Zhang, Zi-Feng; Qiao, Li-Na; Ma, Wan-Li; Li, Yi-Fan

2016-01-01

This study collected 227 pairs of gas phase and particle phase air samples in a typical urban city of Northeast China from 2008 to 2013. Four alternative halogenated flame retardants for polybrominated diphenyl ethers (PBDEs) were analyzed, namely 2-ethylhexyl 2,3,4,5-tetrabromobenzoate (EHTBB), bis (2-ethylhexyl) tetrabromophthalate (BEHTBP), syn-dechlorane plus (syn-DP) and anti-dechlorane plus (anti-DP). The average concentrations for EHTBB and BEHTBP were 5.2 ± 20 and 30 ± 200 pg/m3, respectively, while for syn-DP and anti-DPwere 1.9±5.1 and 5.8±18 pg/m3, respectively. Generally, they were frequently detected in the particle phase, and the gas/particle partitioning suggested they were the maximum partition chemicals. The fractional abundance of EHTBB (fEHTBB) and syn-DP (fsyn)were comparablewith those in other studies. Strong local sources were identified based on the air parcel backward trajectories and the potential source contribution function. The concentrations of these chemicals were significantly increased during this sampling campaign, possibly suggesting their increasing usages from 2008 to 2013 in China.

How Incorrect Is the Classical Partition Function for the Ideal Gas?

ERIC Educational Resources Information Center

Kroemer, Herbert

1980-01-01

Discussed is the classical partition function for the ideal gas and how it differs from the exact value for bosons or fermions in the classical regime. The differences in the two values are negligible hence the classical treatment leads in the end to correct answers for all observables. (Author/DS)

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

Role of theory of mind and executive function in explaining social intelligence: a structural equation modeling approach.

PubMed

Yeh, Zai-Ting

2013-01-01

Social intelligence is the ability to understand others and the social context effectively and thus to interact with people successfully. Research has suggested that the theory of mind (ToM) and executive function may play important roles in explaining social intelligence. The specific aim of the present study was to test with structural equation modeling (SEM) the hypothesis that performance on ToM tasks is more associated with social intelligence in the elderly than is performance on executive functions. One hundred and seventy-seven participants (age 56-96) completed ToM, executive function, and other basic cognition tasks, and were rated with social intelligence scales. The SEM results showed that ToM and executive function were strongly correlated (0.54); however, only the path coefficient from ToM to social intelligence, and not from executive function, was significant (0.37). ToM performance, but not executive function, was strongly correlated with social intelligence among elderly individuals. ToM and executive function might play different roles in social behavior during normal aging; however, based on the present results, it is possible that ToM might play an important role in social intelligence.

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

Construction of exponentially fitted symplectic Runge-Kutta-Nyström methods from partitioned Runge-Kutta methods

NASA Astrophysics Data System (ADS)

Monovasilis, Theodore; Kalogiratou, Zacharoula; Simos, T. E.

2014-10-01

In this work we derive exponentially fitted symplectic Runge-Kutta-Nyström (RKN) methods from symplectic exponentially fitted partitioned Runge-Kutta (PRK) methods methods (for the approximate solution of general problems of this category see [18] - [40] and references therein). We construct RKN methods from PRK methods with up to five stages and fourth algebraic order.

Summer-winter concentrations and gas-particle partitioning of short chain chlorinated paraffins in the atmosphere of an urban setting.

PubMed

Wang, Thanh; Han, Shanlong; Yuan, Bo; Zeng, Lixi; Li, Yingming; Wang, Yawei; Jiang, Guibin

2012-12-01

Short chain chlorinated paraffins (SCCPs) are semi-volatile chemicals that are considered persistent in the environment, potential toxic and subject to long-range transport. This study investigates the concentrations and gas-particle partitioning of SCCPs at an urban site in Beijing during summer and wintertime. The total atmospheric SCCP levels ranged 1.9-33.0 ng/m(3) during wintertime. Significantly higher levels were found during the summer (range 112-332 ng/m(3)). The average fraction of total SCCPs in the particle phase (ϕ) was 0.67 during wintertime but decreased significantly during the summer (ϕ = 0.06). The ten and eleven carbon chain homologues with five to eight chlorine atoms were the predominant SCCP formula groups in air. Significant linear correlations were found between the gas-particle partition coefficients and the predicted subcooled vapor pressures and octanol-air partition coefficients. The gas-particle partitioning of SCCPs was further investigated and compared with both the Junge-Pankow adsorption and K(oa)-based absorption models. Copyright © 2012 Elsevier Ltd. All rights reserved.

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

Transglycosylation of gallic acid by using Leuconostoc glucansucrase and its characterization as a functional cosmetic agent.

PubMed

Nam, Seung-Hee; Park, Jeongjin; Jun, Woojin; Kim, Doman; Ko, Jin-A; Abd El-Aty, A M; Choi, Jin Young; Kim, Do-Ik; Yang, Kwang-Yeol

2017-12-22

Gallic acid glycoside was enzymatically synthesized by using dextransucrase and sucrose from gallic acid. After purification by butanol partitioning and preparative HPLC, gallic acid glucoside was detected at m/z 355 (C 13 , H 16 , O 10 , Na) + by matrix-assisted laser desorption ionization time-of-flight mass spectrometry. The yield of gallic acid glucoside was found to be 35.7% (114 mM) by response surface methodology using a reaction mixture of 319 mM gallic acid, 355 mM sucrose, and 930 mU/mL dextransucrase. The gallic acid glucoside obtained showed 31% higher anti-lipid peroxidation and stronger inhibition (Ki = 1.23 mM) against tyrosinase than that shown by gallic acid (Ki = 1.98 mM). In UVB-irradiated human fibroblast cells, gallic acid glucoside lowered matrix metalloproteinase-1 levels and increased the collagen content, which was indicative of a stronger anti-aging effect than that of gallic acid or arbutin. These results indicated that gallic acid glucoside is likely a superior cosmetic ingredient with skin-whitening and anti-aging functions.

Type IIB flux vacua from G-theory II

NASA Astrophysics Data System (ADS)

Candelas, Philip; Constantin, Andrei; Damian, Cesar; Larfors, Magdalena; Morales, Jose Francisco

2015-02-01

We find analytic solutions of type IIB supergravity on geometries that locally take the form Mink × M 4 × ℂ with M 4 a generalised complex manifold. The solutions involve the metric, the dilaton, NSNS and RR flux potentials (oriented along the M 4) parametrised by functions varying only over ℂ. Under this assumption, the supersymmetry equations are solved using the formalism of pure spinors in terms of a finite number of holomorphic functions. Alternatively, the solutions can be viewed as vacua of maximally supersymmetric supergravity in six dimensions with a set of scalar fields varying holomorphically over ℂ. For a class of solutions characterised by up to five holomorphic functions, we outline how the local solutions can be completed to four-dimensional flux vacua of type IIB theory. A detailed study of this global completion for solutions with two holomorphic functions has been carried out in the companion paper [1]. The fluxes of the global solutions are, as in F-theory, entirely codified in the geometry of an auxiliary K3 fibration over ℂℙ1. The results provide a geometric construction of fluxes in F-theory.

Quantum Chemically Estimated Abraham Solute Parameters Using Multiple Solvent-Water Partition Coefficients and Molecular Polarizability.

PubMed

Liang, Yuzhen; Xiong, Ruichang; Sandler, Stanley I; Di Toro, Dominic M

2017-09-05

Polyparameter Linear Free Energy Relationships (pp-LFERs), also called Linear Solvation Energy Relationships (LSERs), are used to predict many environmentally significant properties of chemicals. A method is presented for computing the necessary chemical parameters, the Abraham parameters (AP), used by many pp-LFERs. It employs quantum chemical calculations and uses only the chemical's molecular structure. The method computes the Abraham E parameter using density functional theory computed molecular polarizability and the Clausius-Mossotti equation relating the index refraction to the molecular polarizability, estimates the Abraham V as the COSMO calculated molecular volume, and computes the remaining AP S, A, and B jointly with a multiple linear regression using sixty-five solvent-water partition coefficients computed using the quantum mechanical COSMO-SAC solvation model. These solute parameters, referred to as Quantum Chemically estimated Abraham Parameters (QCAP), are further adjusted by fitting to experimentally based APs using QCAP parameters as the independent variables so that they are compatible with existing Abraham pp-LFERs. QCAP and adjusted QCAP for 1827 neutral chemicals are included. For 24 solvent-water systems including octanol-water, predicted log solvent-water partition coefficients using adjusted QCAP have the smallest root-mean-square errors (RMSEs, 0.314-0.602) compared to predictions made using APs estimated using the molecular fragment based method ABSOLV (0.45-0.716). For munition and munition-like compounds, adjusted QCAP has much lower RMSE (0.860) than does ABSOLV (4.45) which essentially fails for these compounds.

Mental Playmates: Siblings, Executive Functioning and Theory of Mind

ERIC Educational Resources Information Center

McAlister, Anna; Peterson, Candida C.

2006-01-01

This study assessed the theory of mind (ToM) and executive functioning (EF) abilities of 124 typically developing preschool children aged 3 to 5 years in relation to whether or not they had a child-aged sibling (i.e. a child aged 1 to 12 years) at home with whom to play and converse. On a ToM battery that included tests of false belief,…

Assessing Deictic Relational Responding in Social Anhedonia: A Functional Approach to the Development of Theory of Mind Impairments

ERIC Educational Resources Information Center

Villatte, Matthieu; Monestes, Jean-Louis; McHugh, Louise; Freixa i Baque, Esteve; Loas, Gwenole; Loas, Amiens

2008-01-01

The current study aimed to compare deictic relational responding and Theory of Mind (ToM) performances in 60 non-clinical young adults with a profile of high versus low social anhedonia in order to investigate a possible link between social anhedonia and ToM functioning. The results indicated that social anhedonic participants were less accurate…

The Relationship between Theory of Mind and Executive Function in a Sample of Children from Mainland China

ERIC Educational Resources Information Center

Yang, Juan; Zhou, Shijie; Yao, Shuqiao; Su, Linyan; McWhinnie, Chad

2009-01-01

To explore the relationship between theory of mind (ToM) and executive function (EF) in a sample of individuals from mainland China, 20 children with autism spectrum disorders (ASD), 26 children with Attention Deficit Hyperactivity Disorder (ADHD), and 30 normal control subjects were compared on two batteries of ToM tasks and EF tasks. Children…

Some general remarks on hyperplasticity modelling and its extension to partially saturated soils

NASA Astrophysics Data System (ADS)

Lei, Xiaoqin; Wong, Henry; Fabbri, Antonin; Bui, Tuan Anh; Limam, Ali

2016-06-01

The essential ideas and equations of classic plasticity and hyperplasticity are successively recalled and compared, in order to highlight their differences and complementarities. The former is based on the mathematical framework proposed by Hill (The mathematical theory of plasticity. Oxford University Press, Oxford, 1950), whereas the latter is founded on the orthogonality hypothesis of Ziegler (An introduction to thermomechanics. Elsevier, North-Holland, 1983). The main drawback of classic plasticity is the possibility of violating the second principle of thermodynamics, while the relative ease to conjecture the yield function in order to approach experimental results is its main advantage. By opposition, the a priori satisfaction of thermodynamic principles constitutes the chief advantage of hyperplasticity theory. Noteworthy is also the fact that this latter approach allows a finer energy partition; in particular, the existence of frozen energy emerges as a natural consequence from its theoretical formulation. On the other hand, the relative difficulty to conjecture an efficient dissipation function to produce accurate predictions is its main drawback. The two theories are thus better viewed as two complementary approaches. Following this comparative study, a methodology to extend the hyperplasticity approach initially developed for dry or saturated materials to the case of partially saturated materials, accounting for interface energies and suction effects, is developed. A particular example based on the yield function of modified Cam-Clay model is then presented. It is shown that the approach developed leads to a model consistent with other existing works.

The Statistical Mechanics of Dilute, Disordered Systems

NASA Astrophysics Data System (ADS)

Blackburn, Roger Michael

Available from UMI in association with The British Library. Requires signed TDF. A graph partitioning problem with variable inter -partition costs is studied by exploiting its mapping on to the Ashkin-Teller spin glass. The cavity method is used to derive the TAP equations and free energy for both extensively connected and dilute systems. Unlike Ising and Potts spin glasses, the self-consistent equation for the distribution of effective fields does not have a solution solely made up of delta functions. Numerical integration is used to find the stable solution, from which the ground state energy is calculated. Simulated annealing is used to test the results. The retrieving activity distribution for networks of boolean functions trained as associative memories for optimal capacity is derived. For infinite networks, outputs are shown to be frozen, in contrast to dilute asymmetric networks trained with the Hebb rule. For finite networks, a steady leaking to the non-retrieving attractor is demonstrated. Simulations of quenched networks are reported which show a departure from this picture: some configurations remain frozen for all time, while others follow cycles of small periods. An estimate of the critical capacity from the simulations is found to be in broad agreement with recent analytical results. The existing theory is extended to include noise on recall, and the behaviour is found to be robust to noise up to order 1/c^2 for networks with connectivity c.

Stability and Solid Solutions of Hydrous Alumino-Silicates in the Earth's Mantle

NASA Astrophysics Data System (ADS)

Panero, W. R.; Caracas, R.

2017-12-01

The degree to which the Earth's mantle stores and cycles water in excess of the storage capacity of nominally anhydrous minerals is dependent upon the stability of hydrous phases under mantle-relevant pressures, temperatures, and compositions. Two hydrous phases, phase D and phase H are stable to the pressures and temperatures of the Earth's lower mantle, suggesting that the Earth's lower mantle may participate in the cycling of water. Each phase has a wide solid solution series between MgSi2O6H2-Al2SiO6H2 and MgSiO4H2-2δAlOOH-SiO2, respectively, yet most work addresses end-member compositions for analysis of stability and elastic properties. We present the results of density functional theory calculations on the stability, structure, bonding, partitioning, and elasticity of hydrous phases D and H in the Al2O3-SiO2-MgO-H2O system, addressing the solid solution series through a statistical sampling of site occupancy and calculation of the partition function from the grand canonical ensemble. We find that the addition of Al to the endmember compositions stabilizes each phase to higher temperatures through additional configurational entropy. We further find that solid solutions tend not to undergo hydrogen-bond symmetrization as is found in the end member compositions as a result of non-symmetric bonding environments.

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.

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.

Defining the Transfer Functions of the PCAD Model in North Atlantic Right Whales (Eubalaena glacialis) -- Retrospective Analyses of Existing Data

DTIC Science & Technology

2011-09-30

by Rosalind M. Rolland, Susan E. Parks, Kathleen E. Hunt, Manuel Castellote, Peter J. Corkeron, Douglas P. Nowacek, Samuel K. Wasser and Scott D...Partitioning. Journal of Computational and Graphical Statistics. 15(3): 651-674. Hunt KE, Rolland RM, Kraus SD, Wasser SK. 2006. Analysis of fecal...KE, Kraus SD, Wasser SK. 2005. Assessing reproductive status of right whales (Eubalaena glacialis) using fecal hormone metabolites. General and

Buoyant production and consumption of turbulence kinetic energy in cloud-topped mixed layers

NASA Technical Reports Server (NTRS)

Randall, D. A.

1984-01-01

It is pointed out that studies of the entraining planetary boundary layer (PBL) have generally emphasized the role of buoyancy fluxes in driving entrainment. The buoyancy flux is proportional to the rate of conversion of the potential energy of the mean flow into the kinetic energy of the turbulence. It is not unusual for conversion to proceed in both directions simultaneously. This occurs, for instance, in both clear and cloudy convective mixed layers which are capped by inversions. A partitioning of the net conversion into positive parts, generating turbulence kinetic energy (TKE), and negative parts (TKE-consuming), would make it possible to include the positive part in the gross production rate, and closure would be achieved. Three different approaches to partitioning have been proposed. The present investigation is concerned with a comparison of the three partitioning theories. Particular attention is given to the cloud-topped mixed layer because in this case the differences between two partitioning approaches are most apparent.

Ramond and Neveu-Schwarz paraspinning strings in presence of D-branes

NASA Astrophysics Data System (ADS)

Hamam, D.; Belaloui, N.

2018-03-01

We investigate the theory of an open parafermionic string between two parallel Dp-, Dq-branes in Ramond and Neveu-Schwarz sectors. Trilinear commutation relations between the string variables are postulated and the corresponding ones in terms of modes are derived. The analysis of the spectrum shows that one can again have a free tachyon Neveu-Schwarz model for some values of the order of the paraquantization associated to some values of p and q. The consistency of this model requires the calculation of the partition function and its confrontation with the results of the degeneracies. A perfect agreement between the two results is obtained and the closure of the Virasoro superalgebra is confirmed.

The infinite limit as an eliminable approximation for phase transitions

NASA Astrophysics Data System (ADS)

Ardourel, Vincent

2018-05-01

It is generally claimed that infinite idealizations are required for explaining phase transitions within statistical mechanics (e.g. Batterman 2011). Nevertheless, Menon and Callender (2013) have outlined theoretical approaches that describe phase transitions without using the infinite limit. This paper closely investigates one of these approaches, which consists of studying the complex zeros of the partition function (Borrmann et al., 2000). Based on this theory, I argue for the plausibility for eliminating the infinite limit for studying phase transitions. I offer a new account for phase transitions in finite systems, and I argue for the use of the infinite limit as an approximation for studying phase transitions in large systems.

An adaptive interpolation scheme for molecular potential energy surfaces

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

Kowalewski, Markus, E-mail: mkowalew@uci.edu; Larsson, Elisabeth; Heryudono, Alfa

The calculation of potential energy surfaces for quantum dynamics can be a time consuming task—especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within amore » given accuracy compared to the non-adaptive version.« less

Generalized Knizhnik-Zamolodchikov equation for Ding-Iohara-Miki algebra

NASA Astrophysics Data System (ADS)

Awata, Hidetoshi; Kanno, Hiroaki; Mironov, Andrei; Morozov, Alexei; Morozov, Andrey; Ohkubo, Yusuke; Zenkevich, Yegor

2017-07-01

We derive the generalization of the Knizhnik-Zamolodchikov equation (KZE) associated with the Ding-Iohara-Miki algebra Uq ,t(gl^ ^ 1) . We demonstrate that certain refined topological string amplitudes satisfy these equations and find that the braiding transformations are performed by the R matrix of Uq ,t(gl^ ^ 1) . The resulting system is the uplifting of the u^1 Wess-Zumino-Witten model. The solutions to the (q ,t ) KZE are identified with the (spectral dual of) building blocks of the Nekrasov partition function for five-dimensional linear quiver gauge theories. We also construct an elliptic version of the KZE and discuss its modular and monodromy properties, the latter being related to a dual version of the KZE.

β-Diversity of Functional Groups of Woody Plants in a Tropical Dry Forest in Yucatan

PubMed Central

López-Martínez, Jorge Omar; Sanaphre-Villanueva, Lucía; Dupuy, Juan Manuel; Hernández-Stefanoni, José Luis; Meave, Jorge Arturo; Gallardo-Cruz, José Alberto

2013-01-01

Two main theories have attempted to explain variation in plant species composition (β-diversity). Niche theory proposes that most of the variation is related to environment (environmental filtering), whereas neutral theory posits that dispersal limitation is the main driver of β-diversity. In this study, we first explored how α- and β-diversity of plant functional groups defined by growth form (trees, shrubs and lianas, which represent different strategies of resource partitioning), and dispersal syndrome (autochory, anemochory and zoochory, which represent differences in dispersal limitation) vary with successional age and topographic position in a tropical dry forest. Second, we examined the effects of environmental, spatial, and spatially-structured environmental factors on β-diversity of functional groups; we used the spatial structure of sampling sites as a proxy for dispersal limitation, and elevation, soil properties and forest stand age as indicators of environmental filtering. We recorded 200 species and 22,245 individuals in 276 plots; 120 species were trees, 41 shrubs and 39 lianas. We found that β-diversity was highest for shrubs, intermediate for lianas and lowest for trees, and was slightly higher for zoochorous than for autochorous and anemochorous species. All three dispersal syndromes, trees and shrubs varied in composition among vegetation classes (successional age and topographic position), whilst lianas did not. β-diversity was influenced mostly by proxies of environmental filtering, except for shrubs, for which the influence of dispersal limitation was more important. Stand age and topography significantly influenced α-diversity across functional groups, but showed a low influence on β-diversity –possibly due to the counterbalancing effect of resprouting on plant distribution and composition. Our results show that considering different plant functional groups reveals important differences in both α- and β-diversity patterns and correlates that are not apparent when focusing on overall woody plant diversity, and that have important implications for ecological theory and biodiversity conservation. PMID:24040014

EXPLORING FUNCTIONAL CONNECTIVITY IN FMRI VIA CLUSTERING.

PubMed

Venkataraman, Archana; Van Dijk, Koene R A; Buckner, Randy L; Golland, Polina

2009-04-01

In this paper we investigate the use of data driven clustering methods for functional connectivity analysis in fMRI. In particular, we consider the K-Means and Spectral Clustering algorithms as alternatives to the commonly used Seed-Based Analysis. To enable clustering of the entire brain volume, we use the Nyström Method to approximate the necessary spectral decompositions. We apply K-Means, Spectral Clustering and Seed-Based Analysis to resting-state fMRI data collected from 45 healthy young adults. Without placing any a priori constraints, both clustering methods yield partitions that are associated with brain systems previously identified via Seed-Based Analysis. Our empirical results suggest that clustering provides a valuable tool for functional connectivity analysis.

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

Grissom, C.B.; Cleland, W.W.

The role of the metal ion in the oxidative decarboxylation of malate by chicken liver NADP malic enzyme and details of the reaction mechanism have been investigated by /sup 13/C isotope effects. With saturating NADP and the indicated metal ion at a total concentration 10-fold higher than its K/sub m/, the following primary /sup 13/C kinetic isotope effects at C/sub 4/ of malate (/sup 13/(VK/sub mal/)) were observed at pH 8.0: Mg/sup 2 +/, 1.0336; Mn/sup 2 +/, 1.0365; Cd/sup 2 +/, 1.0366; Zn/sup 2 +/, 1.0337; Co/sup 2 +/, 1.0283; Ni/sup 2 +/, 1.025. Knowing the partitioning of themore » intermediate oxalacetate between decarboxylation to pyuvate and reduction to malate allows calculation of the intrinsic carbon isotope effect for decarboxylation to pyuvate and reduction to malate allows calculation of the intrinsic carbon isotope effect for decarboxylation. For Mg/sup 2 +/ as activator, this was 1.049 with NADP and 1.046 with 3-acetylpyridine adenine dinucleotide phosphate, although the intrinsic primary deuterium isotope effects on dehydrogenation were 5.6 and 4.2, and the partition ratios of the oxalacetate intermediate for decarboxylation as opposed to hydride transfer were 0.11 and 3.96. It was not possible to calculate reasonable intrinsic carbon isotope effects with the other metal ions by use of the partitioning ratio of oxalacetate because of decarboxylation by another mechanism. The variation of /sup 13/(VK/sub mal/) with pH was used to dissect the total forward and external components. When the authors attempted to use the variation of /sup 13/(VK/sub mal/) with solution viscosity to determine the internal and external commitments, incorrect values were obtained because of a specific effect of the viscosogen in decreasing the K/sub m/ for malate, so that VK/sub mal/ actually increased with viscosity instead of decreasing, as theory predicts.« less

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.

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.

Rethinking Theory of Mind in High-Functioning Autism Spectrum Disorder

ERIC Educational Resources Information Center

Scheeren, Anke M.; de Rosnay, Marc; Koot, Hans M.; Begeer, Sander

2013-01-01

Background: The sociocommunicative problems in autism spectrum disorder (ASD) are traditionally linked to impairments in Theory of Mind (ToM), the ability to ascribe mental states to others. Although ToM impairments are consistently reported in young children with ASD, findings on more advanced ToM understanding in older individuals with…

Theory of Mind intervention for outpatients with schizophrenia.

PubMed

Bechi, Margherita; Spangaro, Marco; Bosia, Marta; Zanoletti, Andrea; Fresi, Francesco; Buonocore, Mariachiara; Cocchi, Federica; Guglielmino, Carmelo; Smeraldi, Enrico; Cavallaro, Roberto

2013-01-01

Social disability is one of the critical areas known to be a predictor of daily functioning in schizophrenia. Recent studies showed that impairments in Theory of Mind (ToM) contribute to real-world social functioning and are more strongly associated with community outcomes than other neuropsychological domains of cognition. Several experiments revealed an improving potential of social cognition targeted training, particularly through introduction of verbalisation and explicit manipulation of information about others' mental states. Based on these data, we evaluated longitudinally, with a controlled trial, the feasibility and efficacy of ToM training and the possible influences of daily functioning and IQ on the enhancement of ToM abilities. Thirty outpatients with schizophrenia were recruited and randomly allocated to two groups: ToM Intervention (ToMI), based on verbalisation of selected comic strips representing ToM scenarios, or active control group (ACG). Results showed a significant improvement of ToM abilities among subjects allocated to ToMI compared to ACG, confirming the hypothesis of the enhancing potential of training methods targeting ToM functions. Moreover, we observed no influences of neuropsychological and functional variables on ToM improvement. Development of future studies should take into account possible effects of ToM training on functional outcome, according to the strong associations between ToM abilities and real-world social functioning.

Theory of Mind in Middle Childhood: Longitudinal Associations with Executive Function and Social Competence

ERIC Educational Resources Information Center

Devine, Rory T.; White, Naomi; Ensor, Rosie; Hughes, Claire

2016-01-01

The vast majority of studies on theory of mind (ToM) have focused on the preschool years. Extending the developmental scope of ToM research presents opportunities to both reassess theoretical accounts of ToM and test its predictive utility. The twin aims of this longitudinal study were to examine developmental relations between ToM, executive…

Effects of gas-wall partitioning in Teflon tubing and instrumentation on time-resolved measurements of gas-phase organic compounds

NASA Astrophysics Data System (ADS)

Pagonis, Demetrios; Krechmer, Jordan E.; de Gouw, Joost; Jimenez, Jose L.; Ziemann, Paul J.

2017-12-01

Recent studies have demonstrated that organic compounds can partition from the gas phase to the walls in Teflon environmental chambers and that the process can be modeled as absorptive partitioning. Here these studies were extended to investigate gas-wall partitioning of organic compounds in Teflon tubing and inside a proton-transfer-reaction mass spectrometer (PTR-MS) used to monitor compound concentrations. Rapid partitioning of C8-C14 2-ketones and C11-C16 1-alkenes was observed for compounds with saturation concentrations (c∗) in the range of 3 × 104 to 1 × 107 µg m-3, causing delays in instrument response to step-function changes in the concentration of compounds being measured. These delays vary proportionally with tubing length and diameter and inversely with flow rate and c∗. The gas-wall partitioning process that occurs in tubing is similar to what occurs in a gas chromatography column, and the measured delay times (analogous to retention times) were accurately described using a linear chromatography model where the walls were treated as an equivalent absorbing mass that is consistent with values determined for Teflon environmental chambers. The effect of PTR-MS surfaces on delay times was also quantified and incorporated into the model. The model predicts delays of an hour or more for semivolatile compounds measured under commonly employed conditions. These results and the model can enable better quantitative design of sampling systems, in particular when fast response is needed, such as for rapid transients, aircraft, or eddy covariance measurements. They may also allow estimation of c∗ values for unidentified organic compounds detected by mass spectrometry and could be employed to introduce differences in time series of compounds for use with factor analysis methods. Best practices are suggested for sampling organic compounds through Teflon tubing.

The Link between Preschoolers' Executive Function and Theory of Mind and the Role of Epistemic States

ERIC Educational Resources Information Center

Henning, Anne; Spinath, Frank M.; Aschersleben, Gisa

2011-01-01

The aim of this study was to assess the specific relation between 3- to 6-year-olds' performance on a task measuring executive function (EF), the Dimensional Change Card Sort task (DCCS), and different developmental attainments in their theory of mind (ToM) by employing a battery of scaled ToM tasks that were comparable in task format and task…

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

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...

Theory of Mind and social functioning in schizophrenia: correlation with figurative language abnormalities, clinical symptoms and general intelligence.

PubMed

Piovan, Cristiano; Gava, Laura; Campeol, Mara

2016-01-01

Over past few decades, studies displayed Theory of Mind (ToM) as a system, including cognitive and affective features, rather than an unitary process. Within domains defining social cognition, ToM stands for the best predictor of poor social functioning in schizophrenia. The current study aimed to explore competence in ToM tasks, in metaphorical and idiomatic language identification tasks and in a conversational rules observance test, as well as relationship with social functioning, in a group of outpatients suffering from schizophrenia. METHODS.: 30 outpatients diagnosed with schizophrenia and 24 healthy subjects have been recruited. Both groups underwent TIB as premorbid IQ evaluation, PANSS, Theory of Mind Picture Sequencing Task, a metaphors and idiomatic expressions comprehension test and a conversational test. Social functioning was assessed with PSP. Results.Mean values of premorbid IQ showed no significant difference between patients and control group. In ToM and pragmatic competence tasks, differences between groups resulted in high significance, due to patients' lower performance. A correlation between metaphors and idiomatic expressions comprehension and second order false beliefs was detected. PSP showed a correlation with PANSS and cognitive-ToM, whereas leaving aside affective-ToM. Results showed how people affected with schizophrenia, in stable clinical condition, do have clear impairments in ToM and figurative language comprehension assignments. In our theoretical framework, correlation arisen between cognitive-ToM, pragmatic deficits, clinical status and social functioning level suggests usefulness of rehabilitative interventions to recover metacognitive functions and pragmatic abilities, in order to reduce social disability in schizophrenia.

The relationship between diversity and productivity in selected forests of the Lake States Region (USA): relative impact of species versus structural diversity

Treesearch

W. Keith Moser; Mark Hansen

2009-01-01

Ecological theory suggests that diversity and productivity (at some measure) are positively correlated, presumably because individuals engage in niche partitioning to occupy any unclaimed growing space. We examined this theory using inventory information from the U.S. Department of Agriculture, Forest Service, Forest Inventory and Analysis program. The study uses plot-...

Genetic structure of the Caribbean giant barrel sponge Xestospongia muta using the I3-M11 partition of COI

NASA Astrophysics Data System (ADS)

López-Legentil, S.; Pawlik, J. R.

2009-03-01

In recent years, reports of sponge bleaching, disease, and subsequent mortality have increased alarmingly. Population recovery may depend strongly on colonization capabilities of the affected species. The giant barrel sponge Xestospongia muta is a dominant reef constituent in the Caribbean. However, little is known about its population structure and gene flow. The 5'-end fragment of the mitochondrial gene cytochrome oxidase subunit I is often used to address these kinds of questions, but it presents very low intraspecific nucleotide variability in sponges. In this study, the usefulness of the I3-M11 partition of COI to determine the genetic structure of X. muta was tested for seven populations from Florida, the Bahamas and Belize. A total of 116 sequences of 544 bp were obtained for the I3-M11 partition corresponding to four haplotypes. In order to make a comparison with the 5'-end partition, 10 sequences per haplotype were analyzed for this fragment. The 40 resulting sequences were of 569 bp and corresponded to two haplotypes. The nucleotide diversity of the I3-M11 partition (π = 0.00386) was higher than that of the 5'-end partition (π = 0.00058), indicating better resolution at the intraspecific level. Sponges with the most divergent external morphologies (smooth vs. digitate surface) had different haplotypes, while those with the most common external morphology (rough surface) presented a mixture of haplotypes. Pairwise tests for genetic differentiation among geographic locations based on F ST values showed significant genetic divergence between most populations, but this genetic differentiation was not due to isolation by distance. While limited larval dispersal may have led to differentiation among some of the populations, the patterns of genetic structure appear to be most strongly related to patterns of ocean currents. Therefore, hydrological features may play a major role in sponge colonization and need to be considered in future plans for management and conservation of these important components of coral reef ecosystems.

Quantum chemical study of conformational fingerprints in the photoelectron spectra and (e, 2e) electron momentum distributions of n-hexane.

PubMed

Morini, F; Knippenberg, S; Deleuze, M S; Hajgató, B

2010-04-01

The main purpose of the present work is to simulate from many-body quantum mechanical calculations the results of experimental studies of the valence electronic structure of n-hexane employing photoelectron spectroscopy (PES) and electron momentum spectroscopy (EMS). This study is based on calculations of the valence ionization spectra and spherically averaged (e, 2e) electron momentum distributions for each known conformer by means of one-particle Green's function [1p-GF] theory along with the third-order algebraic diagrammatic construction [ADC(3)] scheme and using Kohn-Sham orbitals derived from DFT calculations employing the Becke 3-parameters Lee-Yang-Parr (B3LYP) functional as approximations to Dyson orbitals. A first thermostatistical analysis of these spectra and momentum distributions employs recent estimations at the W1h level of conformational energy differences, by Gruzman et al. [J. Phys. Chem. A 2009, 113, 11974], and of correspondingly obtained conformer weights using MP2 geometrical, vibrational, and rotational data in thermostatistical calculations of partition functions beyond the level of the rigid rotor-harmonic oscillator approximation. Comparison is made with the results of a focal point analysis of these energy differences using this time B3LYP geometries and the corresponding vibrational and rotational partition functions in the thermostatistical analysis. Large differences are observed between these two thermochemical models, especially because of strong variations in the contributions of hindered rotations to relative entropies. In contrast, the individual ionization spectra or momentum profiles are almost insensitive to the employed geometry. This study confirms the great sensitivity of valence ionization bands and (e, 2e) momentum distributions on the molecular conformation and sheds further light on spectral fingerprints of through-space methylenic hyperconjugation, in both PES and EMS experiments.

Time and Space Partitioning the EagleEye Reference Misson

NASA Astrophysics Data System (ADS)

Bos, Victor; Mendham, Peter; Kauppinen, Panu; Holsti, Niklas; Crespo, Alfons; Masmano, Miguel; de la Puente, Juan A.; Zamorano, Juan

2013-08-01

We discuss experiences gained by porting a Software Validation Facility (SVF) and a satellite Central Software (CSW) to a platform with support for Time and Space Partitioning (TSP). The SVF and CSW are part of the EagleEye Reference mission of the European Space Agency (ESA). As a reference mission, EagleEye is a perfect candidate to evaluate practical aspects of developing satellite CSW for and on TSP platforms. The specific TSP platform we used consists of a simulated LEON3 CPU controlled by the XtratuM separation micro-kernel. On top of this, we run five separate partitions. Each partition runs its own real-time operating system or Ada run-time kernel, which in turn are running the application software of the CSW. We describe issues related to partitioning; inter-partition communication; scheduling; I/O; and fault-detection, isolation, and recovery (FDIR).

Global-scale patterns of nutrient density and partitioning in forests in relation to climate.

PubMed

Zhang, Kerong; Song, Conghe; Zhang, Yulong; Dang, Haishan; Cheng, Xiaoli; Zhang, Quanfa

2018-01-01

Knowledge of nutrient storage and partitioning in forests is imperative for ecosystem models and ecological theory. Whether the nutrients (N, P, K, Ca, and Mg) stored in forest biomass and their partitioning patterns vary systematically across climatic gradients remains unknown. Here, we explored the global-scale patterns of nutrient density and partitioning using a newly compiled dataset including 372 forest stands. We found that temperature and precipitation were key factors driving the nutrients stored in living biomass of forests at global scale. The N, K, and Mg stored in living biomass tended to be greater in increasingly warm climates. The mean biomass N density was 577.0, 530.4, 513.2, and 336.7 kg/ha for tropical, subtropical, temperate, and boreal forests, respectively. Around 76% of the variation in biomass N density could be accounted by the empirical model combining biomass density, phylogeny (i.e., angiosperm, gymnosperm), and the interaction of mean annual temperature and precipitation. Climate, stand age, and biomass density significantly affected nutrients partitioning at forest community level. The fractional distribution of nutrients to roots decreased significantly with temperature, suggesting that forests in cold climates allocate greater nutrients to roots. Gymnosperm forests tended to allocate more nutrients to leaves as compared with angiosperm forests, whereas the angiosperm forests distributed more nutrients in stems. The nutrient-based Root:Shoot ratios (R:S), averaged 0.30 for R:S N , 0.36 for R:S P , 0.32 for R:S K , 0.27 for R:S Ca , and 0.35 for R:S Mg , respectively. The scaling exponents of the relationships describing root nutrients as a function of shoot nutrients were more than 1.0, suggesting that as nutrient allocated to shoot increases, nutrient allocated to roots increases faster than linearly with nutrient in shoot. Soil type significantly affected the total N, P, K, Ca, and Mg stored in living biomass of forests, and the Acrisols group displayed the lowest P, K, Ca, and Mg. © 2017 John Wiley & Sons Ltd.

Gravitational Instabilities associated with volcanic clouds: new insights from experimental investigations

NASA Astrophysics Data System (ADS)

Scollo, Simona; Bonadonna, Costanza; Manzella, Irene

2016-04-01

Gravitational instabilities are often observed at the bottom of volcanic plumes and clouds generating fingers that propagate downward enhancing sedimentation of fine ash. Regardless of their potential influence on tephra dispersal and deposition, their dynamics is not completely understood, undermining the accuracy of volcanic ash transport and dispersal models. Here we present new laboratory experiments that investigate the effects of particle size, composition and concentration on finger dynamics and generation. The experimental set-up consists of a Plexiglas tank of 50 x 30.3 x 7.5 cm equipped with a removable banner for the partition of two separate layers. The lower partition is a solution of water and sugar and is therefore characterized by a higher density than the upper partition which is filled with water and particles. The upper layer is quiescent (unmixed experiments), or continually mixed using a rotary stirrer (mixed experiments). After removing the horizontal barrier that separates the two fluids, particles are illuminated with a 2W Nd-YAG laser named RayPower 2000 and filmed with a HD camera (1920x1080 pixels). Images are analysed by the Dynamic Studio Software (DANTEC) that is a tool for the acquisition and analysis of velocity and related properties of particles inside the fluids. Each particle that follows the flow and scatters light captured by the camera is analysed based on velocity vectors. Experiments are carried out in order to evaluate the main features of fingers (number, width and speed) as a function of particle type, size and initial concentration. Particles include Glass Beads (GB) with diameter < 32 μm, 45-63 μm, and 63-90 μm and Andesitic, Rhyolitic, and Basaltic Volcanic Ash with diameter < 32 μm, 45-63 μm, 63-90 μm, 90-125 μm, 125-180 μm and > 180 μm. Three initial particle concentrations in the upper layer were employed: 3 g/l, 4 g/l and 5 g/l. Results show that the number and the speed of fingers increases with particle concentration and the speed increases with particles size while it is independent on particle types. Finally, experiments point out that development of instability leads to particle aggregation inside the fingers.

Structural hierarchy as a key to complex phase selection in Al-Sm

NASA Astrophysics Data System (ADS)

Ye, Z.; Zhang, F.; Sun, Y.; Nguyen, M. C.; Zhou, S. H.; Zhou, L.; Meng, F.; Ott, R. T.; Park, E.; Besser, M. F.; Kramer, M. J.; Ding, Z. J.; Mendelev, M. I.; Wang, C. Z.; Napolitano, R. E.; Ho, K. M.

2017-10-01

Investigating the unknown structure of the complex cubic phase, previously observed to crystallize from melt-spun amorphous Al-10 at.% Sm alloy, we determine the structure in full site-occupancy detail, highlighting several critical structural features that govern the far-from-equilibrium phase selection pathway. Using an efficient genetic algorithm combining molecular dynamics, density functional theory, and x-ray diffraction, the structure is clearly identified as body-centered cubic I m 3 ¯m (No. 229) with ˜140 atoms per cubic unit cell and a lattice parameter of 1.4 nm. The complex structure is further refined to elucidate the detailed site occupancy, revealing full Sm occupancy on 6b sites and split Sm/Al occupancy on 16f sites. Based on the refined site occupancy associated with the experimentally observed phase, we term this phase ɛ -A l60S m11 (bcc), corresponding to the limiting situation when all 16f sites are occupied by Sm. However, it should be recognized that the range of solubility enabled by split occupancy at Sm sites is an important feature in phase selection under experimental conditions, permitting an avenue for transition with little or no chemical partitioning. Our analysis shows that the ɛ -A l60S m11 (bcc) exhibits a "3-6-6-1" first-shell packing around Sm centers on 16f sites, the same dominant motif exhibited by the undercooled liquid. The coincident motif supports the notion that liquid/glass ordering at high undercooling may give rise to topological invariants between the noncrystalline and crystalline states that provide kinetic pathways to metastable phases that are not accessible during near-equilibrium processing.

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

EDF: Computing electron number probability distribution functions in real space from molecular wave functions

NASA Astrophysics Data System (ADS)

Francisco, E.; Pendás, A. Martín; Blanco, M. A.

2008-04-01

Given an N-electron molecule and an exhaustive partition of the real space ( R) into m arbitrary regions Ω,Ω,…,Ω ( ⋃i=1mΩ=R), the edf program computes all the probabilities P(n,n,…,n) of having exactly n electrons in Ω, n electrons in Ω,…, and n electrons ( n+n+⋯+n=N) in Ω. Each Ω may correspond to a single basin (atomic domain) or several such basins (functional group). In the later case, each atomic domain must belong to a single Ω. The program can manage both single- and multi-determinant wave functions which are read in from an aimpac-like wave function description ( .wfn) file (T.A. Keith et al., The AIMPAC95 programs, http://www.chemistry.mcmaster.ca/aimpac, 1995). For multi-determinantal wave functions a generalization of the original .wfn file has been introduced. The new format is completely backwards compatible, adding to the previous structure a description of the configuration interaction (CI) coefficients and the determinants of correlated wave functions. Besides the .wfn file, edf only needs the overlap integrals over all the atomic domains between the molecular orbitals (MO). After the P(n,n,…,n) probabilities are computed, edf obtains from them several magnitudes relevant to chemical bonding theory, such as average electronic populations and localization/delocalization indices. Regarding spin, edf may be used in two ways: with or without a splitting of the P(n,n,…,n) probabilities into α and β spin components. Program summaryProgram title: edf Catalogue identifier: AEAJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5387 No. of bytes in distributed program, including test data, etc.: 52 381 Distribution format: tar.gz Programming language: Fortran 77 Computer: 2.80 GHz Intel Pentium IV CPU Operating system: GNU/Linux RAM: 55 992 KB Word size: 32 bits Classification: 2.7 External routines: Netlib Nature of problem: Let us have an N-electron molecule and define an exhaustive partition of the physical space into m three-dimensional regions. The edf program computes the probabilities P(n,n,…,n)≡P({n}) of all possible allocations of n electrons to Ω, n electrons to Ω,…, and n electrons to Ω,{n} being integers. Solution method: Let us assume that the N-electron molecular wave function, Ψ(1,N), is a linear combination of M Slater determinants, Ψ(1,N)=∑rMCψ(1,N). Calling SΩrs the overlap matrix over the 3D region Ω between the (real) molecular spin-orbitals (MSO) in ψ(χ1r,…χNr) and the MSOs in ψ,(χ1s,…,χNs), edf finds all the P({n})'s by solving the linear system ∑{n}{∏kmtkn}P({n})=∑r,sMCCdet[∑kmtSΩrs], where t=1 and t,…,t are arbitrary real numbers. Restrictions: The number of {n} sets grows very fast with m and N, so that the dimension of the linear system (1) soon becomes very large. Moreover, the computer time required to obtain the determinants in the second member of Eq. (1) scales quadratically with M. These two facts limit the applicability of the method to relatively small molecules. Unusual features: Most of the real variables are of precision real*16. Running time: 0.030, 2.010, and 0.620 seconds for Test examples 1, 2, and 3, respectively. References: [1] A. Martín Pendás, E. Francisco, M.A. Blanco, Faraday Discuss. 135 (2007) 423-438. [2] A. Martín Pendás, E. Francisco, M.A. Blanco, J. Phys. Chem. A 111 (2007) 1084-1090. [3] A. Martín Pendás, E. Francisco, M.A. Blanco, Phys. Chem. Chem. Phys. 9 (2007) 1087-1092. [4] E. Francisco, A. Martín Pendás, M.A. Blanco, J. Chem. Phys. 126 (2007) 094102. [5] A. Martín Pendás, E. Francisco, M.A. Blanco, C. Gatti, Chemistry: A European Journal 113 (2007) 9362-9371.

Determination of gas-liquid partition coefficients of several organic solutes in trihexyl(tetradecyl)phosphonium bromide using capillary gas chromatography columns.

PubMed

Ronco, Nicolás R; Menestrina, Fiorella; Romero, Lílian M; Castells, Cecilia B

2017-06-09

In this paper, we report gas-liquid partition constants for thirty-five volatile organic solutes in the room temperature ionic liquid trihexyl(tetradecyl)phosphonium bromide measured by gas-liquid chromatography using capillary columns. The relative contribution of gas-liquid partition and interfacial adsorption to retention was evaluated through the use of columns with different the phase ratio. Four capillary columns with exactly known phase ratios were constructed and employed to measure the solute retention factors at four temperatures between 313.15 and 343.15K. The partition coefficients were calculated from the slopes of the linear regression between solute retention factors and the reciprocal of phase ratio at a given temperature according to the gas-liquid chromatographic theory. Gas-liquid interfacial adsorption was detected for a few solutes and it has been considered for the calculations of partition coefficient. Reliable solute's infinite dilution activity coefficients can be obtained when retention data are determined by a unique partitioning mechanism. The partial molar excess enthalpies at infinite dilution have been estimated from the dependence of experimental values of solute activity coefficients with the column temperature. A thorough discussion of the uncertainties of the experimental measurements and the main advantages of the use of capillary columns to acquire the aforementioned relevant thermodynamic information was performed. Copyright © 2017 Elsevier B.V. All rights reserved.

Methods for Large-Scale Nonlinear Optimization.

DTIC Science & Technology

1980-05-01

STANFORD, CALIFORNIA 94305 METHODS FOR LARGE-SCALE NONLINEAR OPTIMIZATION by Philip E. Gill, Waiter Murray, I Michael A. Saunden, and Masgaret H. Wright...typical iteration can be partitioned so that where B is an m X m basise matrix. This partition effectively divides the vari- ables into three classes... attention is given to the standard of the coding or the documentation. A much better way of obtaining mathematical software is from a software library

A Group Theoretic Approach to Metaheuristic Local Search for Partitioning Problems

DTIC Science & Technology

2005-05-01

Tabu Search. Mathematical and Computer Modeling 39: 599-616. 107 Daskin , M.S., E. Stern. 1981. A Hierarchical Objective Set Covering Model for EMS... A Group Theoretic Approach to Metaheuristic Local Search for Partitioning Problems by Gary W. Kinney Jr., B.G.S., M.S. Dissertation Presented to the...DISTRIBUTION STATEMENT A Approved for Public Release Distribution Unlimited The University of Texas at Austin May, 2005 20050504 002 REPORT

Shallow Water Quasi-Geostrophic Theory on the Sphere

NASA Astrophysics Data System (ADS)

Schubert, Wayne H.; Taft, Richard K.; Silvers, Levi G.

2009-02-01

Quasi-geostrophic theory forms the basis for much of our understanding of mid-latitude atmospheric dynamics. The theory is typically presented in either its f-plane form or its β-plane form. However, for many applications, including diagnostic use in global climate modeling, a fully spherical version would be most useful. Such a global theory does in fact exist and has for many years, but few in the scientific community seem to have ever been aware of it. In the context of shallow water dynamics, it is shown that the spherical version of quasigeostrophic theory is easily derived (re-derived) based on a partitioning of the flow between nondivergent and irrotational components, as opposed to a partitioning between geostrophic and ageostrophic components. In this way, the invertibility principle is expressed as a relation between the streamfunction and the potential vorticity, rather than between the geopotential and the potential vorticity. This global theory is then extended by showing that the invertibility principle can be solved analytically using spheroidal harmonic transforms, an advancement that greatly improves the usefulness of this "forgotten" theory. When the governing equation for the time evolution of the potential vorticity is linearized about a state of rest, a simple Rossby-Haurwitz wave dispersion relation is derived and examined. These waves have a horizontal structure described by spheroidal harmonics, and the Rossby-Haurwitz wave frequencies are given in terms of the eigenvalues of the spheroidal harmonic operator. Except for sectoral harmonics with low zonal wavenumber, the quasi-geostrophic Rossby-Haurwitz frequencies agree very well with those calculated from the primitive equations. One of the many possible applications of spherical quasi-geostrophic theory is to the study of quasi-geostrophic turbulence on the sphere. In this context, the theory is used to derive an anisotropic Rhines barrier in three-dimensional wavenumber space.

Computational prediction of Mg-isotope fractionation between aqueous [Mg(OH2)6]2+ and brucite

NASA Astrophysics Data System (ADS)

Colla, Christopher A.; Casey, William H.; Ohlin, C. André

2018-04-01

The fractionation factor in the magnesium-isotope fractionation between aqueous solutions of magnesium and brucite changes sign with increasing temperature, as uncovered by recent experiments. To understand this behavior, the Reduced Partition Function Ratios and isotopic fractionation factors (Δ26/24Mgbrucite-Mg(aq)) are calculated using molecular models of aqueous [Mg(OH2)6]2+ and the mineral brucite at increasing levels of density functional theory. The calculations were carried out on the [Mg(OH2)6]2+·12H2O cluster, along with different Pauling-bond-strength-conserving models of the mineral lattice of brucite. Three conclusions were reached: (i) all levels of theory overestimate bond distances in the aqua ion complex relative to Tutton's salts; (ii) the calculations predict that brucite at 298.15 K is always enriched in the heavy isotope, in contrast with experimental observations; (iii) the temperature dependencies of Wimpenny et al. (2014) and Li et al. (2014) could only be achieved by fixing the bond distances in the [Mg(OH2)6]2+·12H2O cluster to values close to those observed in crystals that trap the hydrated ion.

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

NASA Astrophysics Data System (ADS)

Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A.; Oliveira, Micael J. T.; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G.; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A. L.

2012-06-01

Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project.

PubMed

Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A; Oliveira, Micael J T; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A L

2012-06-13

Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

Alcohol action on a neuronal membrane receptor: evidence for a direct interaction with the receptor protein.

PubMed Central

Li, C; Peoples, R W; Weight, F F

1994-01-01

For almost a century, alcohols have been thought to produce their effects by actions on the membrane lipids of central nervous system neurons--the well known "lipid theory" of alcohol action. The rationale for this theory is the correlation of potency with oil/water or membrane/buffer partition coefficient. Although a number of recent studies have shown that alcohols can affect the function of certain neuronal neurotransmitter receptors, there is no evidence that the alcohols interact directly with these membrane proteins. In the present study, we report that inhibition of a neuronal neurotransmitter receptor, an ATP-gated ion channel, by a series of alcohols exhibits a distinct cutoff effect. For alcohols with a molecular volume of < or = 42.2 ml/mol, potency for inhibiting ATP-activated current was correlated with lipid solubility (order of potency: 1-propanol = trifluoroethanol > monochloroethanol > ethanol > methanol). However, despite increased lipid solubility, alcohols with a molecular volume of > or = 46.1 ml/mol (1-butanol, 1-pentanol, trichloroethanol, and dichloroethanol) were without effect on the ATP-activated current. The results suggest that alcohols inhibit the function of this neurotransmitter receptor by interacting with a small hydrophobic pocket on the receptor protein. PMID:8058780

Ergodic theory and visualization. II. Fourier mesochronic plots visualize (quasi)periodic sets

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

Levnajić, Zoran; Department of Mechanical Engineering, University of California Santa Barbara, Santa Barbara, California 93106; Mezić, Igor

We present an application and analysis of a visualization method for measure-preserving dynamical systems introduced by I. Mezić and A. Banaszuk [Physica D 197, 101 (2004)], based on frequency analysis and Koopman operator theory. This extends our earlier work on visualization of ergodic partition [Z. Levnajić and I. Mezić, Chaos 20, 033114 (2010)]. Our method employs the concept of Fourier time average [I. Mezić and A. Banaszuk, Physica D 197, 101 (2004)], and is realized as a computational algorithms for visualization of periodic and quasi-periodic sets in the phase space. The complement of periodic phase space partition contains chaotic zone,more » and we show how to identify it. The range of method's applicability is illustrated using well-known Chirikov standard map, while its potential in illuminating higher-dimensional dynamics is presented by studying the Froeschlé map and the Extended Standard Map.« less

Ergodic theory and visualization. II. Fourier mesochronic plots visualize (quasi)periodic sets.

PubMed

Levnajić, Zoran; Mezić, Igor

2015-05-01

We present an application and analysis of a visualization method for measure-preserving dynamical systems introduced by I. Mezić and A. Banaszuk [Physica D 197, 101 (2004)], based on frequency analysis and Koopman operator theory. This extends our earlier work on visualization of ergodic partition [Z. Levnajić and I. Mezić, Chaos 20, 033114 (2010)]. Our method employs the concept of Fourier time average [I. Mezić and A. Banaszuk, Physica D 197, 101 (2004)], and is realized as a computational algorithms for visualization of periodic and quasi-periodic sets in the phase space. The complement of periodic phase space partition contains chaotic zone, and we show how to identify it. The range of method's applicability is illustrated using well-known Chirikov standard map, while its potential in illuminating higher-dimensional dynamics is presented by studying the Froeschlé map and the Extended Standard Map.

Absence of solute drag in solidification

NASA Astrophysics Data System (ADS)

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

1994-05-01

The interface response functions for alloy solidification were measured in the nondegenerate regime of partial solute trapping. We used a new technique to measure temperatures and velocities simultaneously during rapid solidification of Si-As alloys induced by pulsed laser melting. In addition, partition coefficients were determined using Rutherford backscattering. The results are in good agreement with predictions of the Continuous Growth Model without solute drag of M. J. Aziz and T. Kaplan [Acta Metall. 36, 1335 (1988)] and are inconsistent with all solute drag models.

A method for partitioning the information contained in a protein sequence between its structure and function.

PubMed

Possenti, Andrea; Vendruscolo, Michele; Camilloni, Carlo; Tiana, Guido

2018-05-23

Proteins employ the information stored in the genetic code and translated into their sequences to carry out well-defined functions in the cellular environment. The possibility to encode for such functions is controlled by the balance between the amount of information supplied by the sequence and that left after that the protein has folded into its structure. We study the amount of information necessary to specify the protein structure, providing an estimate that keeps into account the thermodynamic properties of protein folding. We thus show that the information remaining in the protein sequence after encoding for its structure (the 'information gap') is very close to what needed to encode for its function and interactions. Then, by predicting the information gap directly from the protein sequence, we show that it may be possible to use these insights from information theory to discriminate between ordered and disordered proteins, to identify unknown functions, and to optimize artificially-designed protein sequences. This article is protected by copyright. All rights reserved. © 2018 Wiley Periodicals, Inc.