Temperature Effect on Micelle Formation: Molecular Thermodynamic Model Revisited.
Khoshnood, Atefeh; Lukanov, Boris; Firoozabadi, Abbas
2016-03-08
Temperature affects the aggregation of macromolecules such as surfactants, polymers, and proteins in aqueous solutions. The effect on the critical micelle concentration (CMC) is often nonmonotonic. In this work, the effect of temperature on the micellization of ionic and nonionic surfactants in aqueous solutions is studied using a molecular thermodynamic model. Previous studies based on this technique have predicted monotonic behavior for ionic surfactants. Our investigation shows that the choice of tail transfer energy to describe the hydrophobic effect between the surfactant tails and the polar solvent molecules plays a key role in the predicted CMC. We modify the tail transfer energy by taking into account the effect of the surfactant head on the neighboring methylene group. The modification improves the description of the CMC and the predicted micellar size for aqueous solutions of sodium n-alkyl sulfate, dodecyl trimethylammonium bromide (DTAB), and n-alkyl polyoxyethylene. The new tail transfer energy describes the nonmonotonic behavior of CMC versus temperature. In the DTAB-water system, we redefine the head size by including the methylene group, next to the nitrogen, in the head. The change in the head size along with our modified tail transfer energy improves the CMC and aggregation size prediction significantly. Tail transfer is a dominant energy contribution in micellar and microemulsion systems. It also promotes the adsorption of surfactants at fluid-fluid interfaces and affects the formation of adsorbed layer at fluid-solid interfaces. Our proposed modifications have direct applications in the thermodynamic modeling of the effect of temperature on molecular aggregation, both in the bulk and at the interfaces.
A molecular-thermodynamic model for polyelectrolyte solutions
Energy Technology Data Exchange (ETDEWEB)
Jiang, J.; Liu, H.; Hu, Y. [Thermodynamics Research Laboratory, East China University of Science and Technology, Shanghai 200237 (China); Prausnitz, J.M. [Department of Chemical Engineering, University of California, Berkeley, and Chemical Sciences Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720 (United States)
1998-01-01
Polyelectrolyte solutions are modeled as freely tangent-jointed, charged hard-sphere chains and corresponding counterions in a continuum medium with permitivity {var_epsilon}. By adopting the sticky-point model, the Helmholtz function for polyelectrolyte solutions is derived through the r-particle cavity-correlation function (CCF) for chains of sticky, charged hard spheres. The r-CCF is approximated by a product of effective nearest-neighbor two-particle CCFs; these are determined from the hypernetted-chain and mean-spherical closures (HNC/MSA) inside and outside the hard core, respectively, for the integral equation theory for electrolytes. The colligative properties are given as explicit functions of a scaling parameter {Gamma} that can be estimated by a simple iteration procedure. Osmotic pressures, osmotic coefficients, and activity coefficients are calculated for model solutions with various chain lengths. They are in good agreement with molecular simulation and experimental results. {copyright} {ital 1998 American Institute of Physics.}
Molecular Thermodynamic Modeling of Fluctuation Solution Theory Properties
DEFF Research Database (Denmark)
O’Connell, John P.; Abildskov, Jens
2013-01-01
for densities and gas solubilities, including ionic liquids and complex mixtures such as coal liquids. The approach is especially useful in systems with strong nonidealities. This chapter describes successful application of such modeling to a wide variety of systems treated over several decades and suggests how...
A molecular thermodynamic model for the stability of hepatitis B capsids
Kim, Jehoon; Wu, Jianzhong
2014-06-01
Self-assembly of capsid proteins and genome encapsidation are two critical steps in the life cycle of most plant and animal viruses. A theoretical description of such processes from a physiochemical perspective may help better understand viral replication and morphogenesis thus provide fresh insights into the experimental studies of antiviral strategies. In this work, we propose a molecular thermodynamic model for predicting the stability of Hepatitis B virus (HBV) capsids either with or without loading nucleic materials. With the key components represented by coarse-grained thermodynamic models, the theoretical predictions are in excellent agreement with experimental data for the formation free energies of empty T4 capsids over a broad range of temperature and ion concentrations. The theoretical model predicts T3/T4 dimorphism also in good agreement with the capsid formation at in vivo and in vitro conditions. In addition, we have studied the stability of the viral particles in response to physiological cellular conditions with the explicit consideration of the hydrophobic association of capsid subunits, electrostatic interactions, molecular excluded volume effects, entropy of mixing, and conformational changes of the biomolecular species. The course-grained model captures the essential features of the HBV nucleocapsid stability revealed by recent experiments.
A molecular thermodynamic model for the stability of hepatitis B capsids
Energy Technology Data Exchange (ETDEWEB)
Kim, Jehoon; Wu, Jianzhong, E-mail: jwu@engr.ucr.edu [Department of Chemical and Environmental Engineering, University of California, Riverside, California 92521 (United States)
2014-06-21
Self-assembly of capsid proteins and genome encapsidation are two critical steps in the life cycle of most plant and animal viruses. A theoretical description of such processes from a physiochemical perspective may help better understand viral replication and morphogenesis thus provide fresh insights into the experimental studies of antiviral strategies. In this work, we propose a molecular thermodynamic model for predicting the stability of Hepatitis B virus (HBV) capsids either with or without loading nucleic materials. With the key components represented by coarse-grained thermodynamic models, the theoretical predictions are in excellent agreement with experimental data for the formation free energies of empty T4 capsids over a broad range of temperature and ion concentrations. The theoretical model predicts T3/T4 dimorphism also in good agreement with the capsid formation at in vivo and in vitro conditions. In addition, we have studied the stability of the viral particles in response to physiological cellular conditions with the explicit consideration of the hydrophobic association of capsid subunits, electrostatic interactions, molecular excluded volume effects, entropy of mixing, and conformational changes of the biomolecular species. The course-grained model captures the essential features of the HBV nucleocapsid stability revealed by recent experiments.
International Nuclear Information System (INIS)
Jersak, J.
1986-01-01
This year has brought a sudden interest in lattice Higgs models. After five years of only modest activity we now have many new results obtained both by analytic and Monte Carlo methods. This talk is a review of the present state of lattice Higgs models with particular emphasis on the recent development
Molecular thermodynamics of nonideal fluids
Lee, Lloyd L
2013-01-01
Molecular Thermodynamics of Nonideal Fluids serves as an introductory presentation for engineers to the concepts and principles behind and the advances in molecular thermodynamics of nonideal fluids. The book covers related topics such as the laws of thermodynamics; entropy; its ensembles; the different properties of the ideal gas; and the structure of liquids. Also covered in the book are topics such as integral equation theories; theories for polar fluids; solution thermodynamics; and molecular dynamics. The text is recommended for engineers who would like to be familiarized with the concept
Remarks on lattice gauge models
International Nuclear Information System (INIS)
Grosse, H.
1981-01-01
The author reports a study of the phase structure of lattice gauge models where one takes as a gauge group a non-abelian discrete subgroup of SU(3). In addition he comments on a lattice action proposed recently by Manton and observes that it violates a positivity property. (Auth.)
Remarks on lattice gauge models
International Nuclear Information System (INIS)
Grosse, H.
1981-01-01
The author reports on a study of the phase structure of lattice gauge models where one takes as a gauge group a non-abelian discrete subgroup of SU(3). In addition he comments on a lattice action proposed recently by Manton (1980) and observes that it violates a positivity property. (Auth.)
Williamson, S. Gill
2010-01-01
Will the cosmological multiverse, when described mathematically, have easily stated properties that are impossible to prove or disprove using mathematical physics? We explore this question by constructing lattice multiverses which exhibit such behavior even though they are much simpler mathematically than any likely cosmological multiverse.
Quantum lattice model solver HΦ
Kawamura, Mitsuaki; Yoshimi, Kazuyoshi; Misawa, Takahiro; Yamaji, Youhei; Todo, Synge; Kawashima, Naoki
2017-08-01
HΦ [aitch-phi ] is a program package based on the Lanczos-type eigenvalue solution applicable to a broad range of quantum lattice models, i.e., arbitrary quantum lattice models with two-body interactions, including the Heisenberg model, the Kitaev model, the Hubbard model and the Kondo-lattice model. While it works well on PCs and PC-clusters, HΦ also runs efficiently on massively parallel computers, which considerably extends the tractable range of the system size. In addition, unlike most existing packages, HΦ supports finite-temperature calculations through the method of thermal pure quantum (TPQ) states. In this paper, we explain theoretical background and user-interface of HΦ. We also show the benchmark results of HΦ on supercomputers such as the K computer at RIKEN Advanced Institute for Computational Science (AICS) and SGI ICE XA (Sekirei) at the Institute for the Solid State Physics (ISSP).
Lattice gas cellular automata and lattice Boltzmann models an introduction
Wolf-Gladrow, Dieter A
2000-01-01
Lattice-gas cellular automata (LGCA) and lattice Boltzmann models (LBM) are relatively new and promising methods for the numerical solution of nonlinear partial differential equations. The book provides an introduction for graduate students and researchers. Working knowledge of calculus is required and experience in PDEs and fluid dynamics is recommended. Some peculiarities of cellular automata are outlined in Chapter 2. The properties of various LGCA and special coding techniques are discussed in Chapter 3. Concepts from statistical mechanics (Chapter 4) provide the necessary theoretical background for LGCA and LBM. The properties of lattice Boltzmann models and a method for their construction are presented in Chapter 5.
Aliasing modes in the lattice Schwinger model
International Nuclear Information System (INIS)
Campos, Rafael G.; Tututi, Eduardo S.
2007-01-01
We study the Schwinger model on a lattice consisting of zeros of the Hermite polynomials that incorporates a lattice derivative and a discrete Fourier transform with many properties. Such a lattice produces a Klein-Gordon equation for the boson field and the exact value of the mass in the asymptotic limit if the boundaries are not taken into account. On the contrary, if the lattice is considered with boundaries new modes appear due to aliasing effects. In the continuum limit, however, this lattice yields also a Klein-Gordon equation with a reduced mass
Molecular thermodynamics of polymer melts at interfaces
International Nuclear Information System (INIS)
Theodorou, D.N.
1988-09-01
A lattice model is developed for the prediction of structure and thermodynamic properties at free polymer melt surfaces and polymer melt/solid interfaces. Density variations in the interfacial region are taken into account by introducing voids in the lattice, in the spirit of the equation of state theory of Sanchez and Lacombe. Intramolecular energy (chain stiffness) effects are explicitly incorporated. The model is derived through a rigorous statistical mechanical and thermodynamic analysis, which is based on the concept of availability. Two cases are considered: ''full equilibrium,'' whereby the interfacial polymer is taken as free to exchange heat, work and mass with a bulk polymer phase at given temperature and pressure; and ''restricted equilibrium,'' whereby a thin polymer film is allowed to equilibrate locally in response to ambient temperature and pressure, but in which chains do not necessarily have the same chemical potential as in the unconstrained bulk. Techniques are developed for calculating surface tension, adhesion tension, density profiles, chain shape, bond orientation, as well as the distribution of segments of various orders in the interfacial region. 28 refs., 6 figs
Essentially Entropic Lattice Boltzmann Model
Atif, Mohammad; Kolluru, Praveen Kumar; Thantanapally, Chakradhar; Ansumali, Santosh
2017-12-01
The entropic lattice Boltzmann model (ELBM), a discrete space-time kinetic theory for hydrodynamics, ensures nonlinear stability via the discrete time version of the second law of thermodynamics (the H theorem). Compliance with the H theorem is numerically enforced in this methodology and involves a search for the maximal discrete path length corresponding to the zero dissipation state by iteratively solving a nonlinear equation. We demonstrate that an exact solution for the path length can be obtained by assuming a natural criterion of negative entropy change, thereby reducing the problem to solving an inequality. This inequality is solved by creating a new framework for construction of Padé approximants via quadrature on appropriate convex function. This exact solution also resolves the issue of indeterminacy in case of nonexistence of the entropic involution step. Since our formulation is devoid of complex mathematical library functions, the computational cost is drastically reduced. To illustrate this, we have simulated a model setup of flow over the NACA-0012 airfoil at a Reynolds number of 2.88 ×106.
Molecular Thermodynamic Modeling of Mixed Solvent Solubility
DEFF Research Database (Denmark)
Ellegaard, Martin Dela; Abildskov, Jens; O’Connell, John P.
2010-01-01
A method based on statistical mechanical fluctuation solution theory for composition derivatives of activity coefficients is employed for estimating dilute solubilities of 11 solid pharmaceutical solutes in nearly 70 mixed aqueous and nonaqueous solvent systems. The solvent mixtures range from...... nearly ideal to strongly nonideal. The database covers a temperature range from 293 to 323 K. Comparisons with available data and other existing solubility methods show that the method successfully describes a variety of observed mixed solvent solubility behaviors using solute−solvent parameters from...
Lattice models and conformal field theories
International Nuclear Information System (INIS)
Saleur, H.
1988-01-01
Theoretical studies concerning the connection between critical physical systems and the conformal theories are reviewed. The conformal theory associated to a critical (integrable) lattice model is derived. The obtention of the central charge, critical exponents and torus partition function, using renormalization group arguments, is shown. The quantum group structure, in the integrable lattice models, and the theory of Visaro algebra representations are discussed. The relations between off-critical integrable models and conformal theories, in finite geometries, are studied
Chiral Schwinger model and lattice fermionic regularizations
International Nuclear Information System (INIS)
Kieu, T.D.; Sen, D.; Xue, S.
1988-01-01
The chiral Schwinger model is studied on the lattice with use of Wilson fermions. The arbitrary mass term for the gauge boson is shown to originate from the arbitrariness of the Wilson parameter, which is required to avoid the doubling phenomenon on the lattice. The necessity for such a term is thus demonstrated in contrast to the mere admissibility as indicated by previous continuum calculations
Lattice sigma models with exact supersymmetry
International Nuclear Information System (INIS)
Simon Catterall; Sofiane Ghadab
2004-01-01
We show how to construct lattice sigma models in one, two and four dimensions which exhibit an exact fermionic symmetry. These models are discretized and twisted versions of conventional supersymmetric sigma models with N=2 supersymmetry. The fermionic symmetry corresponds to a scalar BRST charge built from the original supercharges. The lattice theories possess local actions and exhibit no fermion doubling. In the two and four dimensional theories we show that these lattice theories are invariant under additional discrete symmetries. We argue that the presence of these exact symmetries ensures that no fine tuning is required to achieve N=2 supersymmetry in the continuum limit. As a concrete example we show preliminary numerical results from a simulation of the O(3) supersymmetric sigma model in two dimensions. (author)
Integrable lattice models and quantum groups
International Nuclear Information System (INIS)
Saleur, H.; Zuber, J.B.
1990-01-01
These lectures aim at introducing some basic algebraic concepts on lattice integrable models, in particular quantum groups, and to discuss some connections with knot theory and conformal field theories. The list of contents is: Vertex models and Yang-Baxter equation; Quantum sl(2) algebra and the Yang-Baxter equation; U q sl(2) as a symmetry of statistical mechanical models; Face models; Face models attached to graphs; Yang-Baxter equation, braid group and link polynomials
Multisite Interactions in Lattice-Gas Models
Einstein, T. L.; Sathiyanarayanan, R.
For detailed applications of lattice-gas models to surface systems, multisite interactions often play at least as significant a role as interactions between pairs of adatoms that are separated by a few lattice spacings. We recall that trio (3-adatom, non-pairwise) interactions do not inevitably create phase boundary asymmetries about half coverage. We discuss a sophisticated application to an experimental system and describe refinements in extracting lattice-gas energies from calculations of total energies of several different ordered overlayers. We describe how lateral relaxations complicate matters when there is direct interaction between the adatoms, an issue that is important when examining the angular dependence of step line tensions. We discuss the connector model as an alternative viewpoint and close with a brief account of recent work on organic molecule overlayers.
Lattice Boltzmann model for numerical relativity.
Ilseven, E; Mendoza, M
2016-02-01
In the Z4 formulation, Einstein equations are written as a set of flux conservative first-order hyperbolic equations that resemble fluid dynamics equations. Based on this formulation, we construct a lattice Boltzmann model for numerical relativity and validate it with well-established tests, also known as "apples with apples." Furthermore, we find that by increasing the relaxation time, we gain stability at the cost of losing accuracy, and by decreasing the lattice spacings while keeping a constant numerical diffusivity, the accuracy and stability of our simulations improve. Finally, in order to show the potential of our approach, a linear scaling law for parallelization with respect to number of CPU cores is demonstrated. Our model represents the first step in using lattice kinetic theory to solve gravitational problems.
A lattice model for influenza spreading.
Directory of Open Access Journals (Sweden)
Antonella Liccardo
Full Text Available We construct a stochastic SIR model for influenza spreading on a D-dimensional lattice, which represents the dynamic contact network of individuals. An age distributed population is placed on the lattice and moves on it. The displacement from a site to a nearest neighbor empty site, allows individuals to change the number and identities of their contacts. The dynamics on the lattice is governed by an attractive interaction between individuals belonging to the same age-class. The parameters, which regulate the pattern dynamics, are fixed fitting the data on the age-dependent daily contact numbers, furnished by the Polymod survey. A simple SIR transmission model with a nearest neighbors interaction and some very basic adaptive mobility restrictions complete the model. The model is validated against the age-distributed Italian epidemiological data for the influenza A(H1N1 during the [Formula: see text] season, with sensible predictions for the epidemiological parameters. For an appropriate topology of the lattice, we find that, whenever the accordance between the contact patterns of the model and the Polymod data is satisfactory, there is a good agreement between the numerical and the experimental epidemiological data. This result shows how rich is the information encoded in the average contact patterns of individuals, with respect to the analysis of the epidemic spreading of an infectious disease.
London limit for lattice model of superconductor
International Nuclear Information System (INIS)
Ktitorov, S.A.
2004-01-01
The phenomenological approach to the strong-bond superconductor, which is based on the Ginzburg-Landau equation in the London limit, is considered. The effect of the crystalline lattice discreteness on the superconductors electromagnetic properties is studied. The classic problems on the critical current and magnetic field penetration are studied within the frames of the lattice model for thin superconducting films. The dependence of the superconducting current on the thin film order parameter is obtained. The critical current dependence on the degree of deviation from the continual approximation is calculated [ru
Lattice Model for Production of Gas
Marder, M.; Eftekhari, Behzad; Patzek, Tadeusz
2017-01-01
We define a lattice model for rock, absorbers, and gas that makes it possible to examine the flow of gas to a complicated absorbing boundary over long periods of time. The motivation is to deduce the geometry of the boundary from the time history
MOLECULAR THERMODYNAMICS IN THE DESIGN OF SUBSTITUTE SOLVENTS
The use of physical properties and fluid behavior from molecular thermodynamics can lead to better decision making in the design of substitute solvents and can greatly reduce the expense and time required to find substitutes compared to designing solvents by experiment. this pape...
Quiver gauge theories and integrable lattice models
International Nuclear Information System (INIS)
Yagi, Junya
2015-01-01
We discuss connections between certain classes of supersymmetric quiver gauge theories and integrable lattice models from the point of view of topological quantum field theories (TQFTs). The relevant classes include 4d N=1 theories known as brane box and brane tilling models, 3d N=2 and 2d N=(2,2) theories obtained from them by compactification, and 2d N=(0,2) theories closely related to these theories. We argue that their supersymmetric indices carry structures of TQFTs equipped with line operators, and as a consequence, are equal to the partition functions of lattice models. The integrability of these models follows from the existence of extra dimension in the TQFTs, which emerges after the theories are embedded in M-theory. The Yang-Baxter equation expresses the invariance of supersymmetric indices under Seiberg duality and its lower-dimensional analogs.
Improved models of dense anharmonic lattices
Energy Technology Data Exchange (ETDEWEB)
Rosenau, P., E-mail: rosenau@post.tau.ac.il; Zilburg, A.
2017-01-15
We present two improved quasi-continuous models of dense, strictly anharmonic chains. The direct expansion which includes the leading effect due to lattice dispersion, results in a Boussinesq-type PDE with a compacton as its basic solitary mode. Without increasing its complexity we improve the model by including additional terms in the expanded interparticle potential with the resulting compacton having a milder singularity at its edges. A particular care is applied to the Hertz potential due to its non-analyticity. Since, however, the PDEs of both the basic and the improved model are ill posed, they are unsuitable for a study of chains dynamics. Using the bond length as a state variable we manipulate its dispersion and derive a well posed fourth order PDE. - Highlights: • An improved PDE model of a Newtonian lattice renders compacton solutions. • Compactons are classical solutions of the improved model and hence amenable to standard analysis. • An alternative well posed model enables to study head on interactions of lattices' solitary waves. • Well posed modeling of Hertz potential.
Lattice Model for Production of Gas
Marder, M.
2017-12-01
We define a lattice model for rock, absorbers, and gas that makes it possible to examine the flow of gas to a complicated absorbing boundary over long periods of time. The motivation is to deduce the geometry of the boundary from the time history of gas absorption. We find a solution to this model using Green\\'s function techniques, and apply the solution to three absorbing networks of increasing complexity.
Lattice Model for Production of Gas
Marder, M.; Eftekhari, Behzad; Patzek, Tadeusz W
2017-01-01
We define a lattice model for rock, absorbers, and gas that makes it possible to examine the flow of gas to a complicated absorbing boundary over long periods of time. The motivation is to deduce the geometry of the boundary from the time history of gas absorption. We find a solution to this model using Green's function techniques, and apply the solution to three absorbing networks of increasing complexity.
Hyper-lattice algebraic model for data warehousing
Sen, Soumya; Chaki, Nabendu
2016-01-01
This book presents Hyper-lattice, a new algebraic model for partially ordered sets, and an alternative to lattice. The authors analyze some of the shortcomings of conventional lattice structure and propose a novel algebraic structure in the form of Hyper-lattice to overcome problems with lattice. They establish how Hyper-lattice supports dynamic insertion of elements in a partial order set with a partial hierarchy between the set members. The authors present the characteristics and the different properties, showing how propositions and lemmas formalize Hyper-lattice as a new algebraic structure.
Immiscible multicomponent lattice Boltzmann model for fluids with ...
Indian Academy of Sciences (India)
College of Mechanical Engineering, Tongji University, 4800# Cao'an Road, ... was developed from a discretized fluid model known as the lattice gas automata ... of two immiscible fluids, several lattice Boltzmann (LB) models have been ...
Gauge theories and integrable lattice models
International Nuclear Information System (INIS)
Witten, E.
1989-01-01
Investigations of new knot polynomials discovered in the last few years have shown them to be intimately connected with soluble models of two dimensional lattice statistical mechanics. In this paper, these results, which in time may illuminate the whole question of why integrable lattice models exist, are reconsidered from the point of view of three dimensional gauge theory. Expectation values of Wilson lines in three dimensional Chern-Simons gauge theories can be computed by evaluating the partition functions of certain lattice models on finite graphs obtained by projecting the Wilson lines to the plane. The models in question - previously considered in both the knot theory and statistical mechanics literature - are IRF models in which the local Boltzmann weights are the matrix elements of braiding matrices in rational conformal field theories. These matrix elements, in turn, can be represented in three dimensional gauge theory in terms of the expectation value of a certain tetrahedral configuration of Wilson lines. This representation makes manifest a surprising symmetry of the braiding matrix elements in conformal field theory. (orig.)
A S=1 underscreened Kondo lattice model
International Nuclear Information System (INIS)
Perkins, N.B.; Nunez-Regueiro, M.D.; Iglesias, J.R.; Coqblin, B.
2006-01-01
The underscreened Kondo lattice model presented here includes both an intra-site Kondo exchange interaction J K between the conduction band and localized 5f electrons described by S=1 spins, and an inter-site exchange f-f interaction J H . We write both localized and itinerant spins in a Fermionic representation, and then use a mean-field approximation. We obtain a coexistence of Kondo effect and magnetism which can account for the behavior of some Uranium compounds
The Bond Fluctuation Model and Other Lattice Models
Müller, Marcus
Lattice models constitute a class of coarse-grained representations of polymeric materials. They have enjoyed a longstanding tradition for investigating the universal behavior of long chain molecules by computer simulations and enumeration techniques. A coarse-grained representation is often necessary to investigate properties on large time- and length scales. First, some justification for using lattice models will be given and the benefits and limitations will be discussed. Then, the bond fluctuation model by Carmesin and Kremer [1] is placed into the context of other lattice models and compared to continuum models. Some specific techniques for measuring the pressure in lattice models will be described. The bond fluctuation model has been employed in more than 100 simulation studies in the last decade and only few selected applications can be mentioned.
Flocking regimes in a simple lattice model.
Raymond, J R; Evans, M R
2006-03-01
We study a one-dimensional lattice flocking model incorporating all three of the flocking criteria proposed by Reynolds [Computer Graphics 21, 4 (1987)]: alignment, centering, and separation. The model generalizes that introduced by O. J. O'Loan and M. R. Evans [J. Phys. A. 32, L99 (1999)]. We motivate the dynamical rules by microscopic sampling considerations. The model exhibits various flocking regimes: the alternating flock, the homogeneous flock, and dipole structures. We investigate these regimes numerically and within a continuum mean-field theory.
Molecular thermodynamics using fluctuation solution theory
DEFF Research Database (Denmark)
Ellegaard, Martin Dela
. The framework relates thermodynamic variables to molecular pair correlation functions of liquid mixtures. In this thesis, application of the framework is illustrated using two approaches: 1. Solubilities of solid solutes in mixed solvent systems are determined from fluctuation solution theory application......Properties of chemicals and their mutual phase equilibria are critical variables in process design. Reliable estimates of relevant equilibrium properties, from thermodynamic models, can form the basis of good decision making in the development phase of a process design, especially when access...... to relevant experimental data is limited. This thesis addresses the issue of generating and using simple thermodynamic models within a rigorous statistical mechanical framework, the so-called fluctuation solution theory, from which relations connecting properties and phase equilibria can be obtained...
Molecular thermodynamics for food science and engineering.
Nguyen, Phuong-Mai; Guiga, Wafa; Vitrac, Olivier
2016-10-01
We argue that thanks to molecular modeling approaches, many thermodynamic properties required in Food Science and Food Engineering will be calculable within a few hours from first principles in a near future. These new possibilities will enable to bridge via multiscale modeling composition, process and storage effects to reach global optimization, innovative concepts for food or its packaging. An outlook of techniques and a series of examples are given in this perspective. We emphasize solute chemical potentials in polymers, liquids and their mixtures as they cannot be understood and estimated without theory. The presented atomistic and coarse-grained methods offer a natural framework to their conceptualization in polynary systems, entangled or crosslinked homo- or heteropolymers. Copyright © 2016 Elsevier Ltd. All rights reserved.
(Non-) Gibbsianness and Phase Transitions in Random Lattice Spin Models
Külske, C.
1999-01-01
We consider disordered lattice spin models with finite-volume Gibbs measures µΛ[η](dσ). Here σ denotes a lattice spin variable and η a lattice random variable with product distribution P describing the quenched disorder of the model. We ask: when will the joint measures limΛ↑Zd P(dη)µΛ[η](dσ) be
Anomalous dimensions from boson lattice models
de Carvalho, Shaun; de Mello Koch, Robert; Larweh Mahu, Augustine
2018-06-01
Operators dual to strings attached to giant graviton branes in AdS5×S5 can be described rather explicitly in the dual N =4 super-Yang-Mills theory. They have a bare dimension of order N so that for these operators the large N limit and the planar limit are distinct; summing only the planar diagrams will not capture the large N dynamics. Focusing on the one-loop S U (3 ) sector of the theory, we consider operators that are a small deformation of a 1/2 -Bogomol'nyi-Prasad-Sommerfield (BPS) multigiant graviton state. The diagonalization of the dilatation operator at one loop has been carried out in previous studies, but explicit formulas for the operators of a good scaling dimension are only known when certain terms which were argued to be small are neglected. In this article, we include the terms which were neglected. The diagonalization is achieved by a novel mapping which replaces the problem of diagonalizing the dilatation operator with a system of bosons hopping on a lattice. The giant gravitons define the sites of this lattice, and the open strings stretching between distinct giant gravitons define the hopping terms of the Hamiltonian. Using the lattice boson model, we argue that the lowest energy giant graviton states are obtained by distributing the momenta carried by the X and Y fields evenly between the giants with the condition that any particular giant carries only X or Y momenta, but not both.
An Active Lattice Model in a Bayesian Framework
DEFF Research Database (Denmark)
Carstensen, Jens Michael
1996-01-01
A Markov Random Field is used as a structural model of a deformable rectangular lattice. When used as a template prior in a Bayesian framework this model is powerful for making inferences about lattice structures in images. The model assigns maximum probability to the perfect regular lattice...... by penalizing deviations in alignment and lattice node distance. The Markov random field represents prior knowledge about the lattice structure, and through an observation model that incorporates the visual appearance of the nodes, we can simulate realizations from the posterior distribution. A maximum...... a posteriori (MAP) estimate, found by simulated annealing, is used as the reconstructed lattice. The model was developed as a central part of an algorithm for automatic analylsis of genetic experiments, positioned in a lattice structure by a robot. The algorithm has been successfully applied to many images...
Multispeed models in off-lattice Boltzmann simulations
Bardow, A.; Karlin, I.V.; Gusev, A.A.
2008-01-01
The lattice Boltzmann method is a highly promising approach to the simulation of complex flows. Here, we realize recently proposed multispeed lattice Boltzmann models [S. Chikatamarla et al., Phys. Rev. Lett. 97 190601 (2006)] by exploiting the flexibility offered by off-lattice Boltzmann methods.
Bayesian Analysis of Geostatistical Models With an Auxiliary Lattice
Park, Jincheol; Liang, Faming
2012-01-01
of observations is large. In this article, we propose an auxiliary lattice-based approach for tackling this difficulty. By introducing an auxiliary lattice to the space of observations and defining a Gaussian Markov random field on the auxiliary lattice, our model
Equilibrium statistical mechanics of lattice models
Lavis, David A
2015-01-01
Most interesting and difficult problems in equilibrium statistical mechanics concern models which exhibit phase transitions. For graduate students and more experienced researchers this book provides an invaluable reference source of approximate and exact solutions for a comprehensive range of such models. Part I contains background material on classical thermodynamics and statistical mechanics, together with a classification and survey of lattice models. The geometry of phase transitions is described and scaling theory is used to introduce critical exponents and scaling laws. An introduction is given to finite-size scaling, conformal invariance and Schramm—Loewner evolution. Part II contains accounts of classical mean-field methods. The parallels between Landau expansions and catastrophe theory are discussed and Ginzburg—Landau theory is introduced. The extension of mean-field theory to higher-orders is explored using the Kikuchi—Hijmans—De Boer hierarchy of approximations. In Part III the use of alge...
Phase transitions in a lattice population model
International Nuclear Information System (INIS)
Windus, Alastair; Jensen, Henrik J
2007-01-01
We introduce a model for a population on a lattice with diffusion and birth/death according to 2A→3A and A→Φ for a particle A. We find that the model displays a phase transition from an active to an absorbing state which is continuous in 1 + 1 dimensions and of first-order in higher dimensions in agreement with the mean field equation. For the (1 + 1)-dimensional case, we examine the critical exponents and a scaling function for the survival probability and show that it belongs to the universality class of directed percolation. In higher dimensions, we look at the first-order phase transition by plotting a histogram of the population density and use the presence of phase coexistence to find an accurate value for the critical point in 2 + 1 dimensions
A transverse lattice QCD model for mesons
Energy Technology Data Exchange (ETDEWEB)
Patel, Apoorva D.; Ratabole, Raghunath
2004-03-01
QCD is analysed with two light-front continuum dimensions and two transverse lattice dimensions. In the limit of large number of colours and strong transverse gauge coupling, the contributions of light-front and transverse directions factorise in the dynamics, and the theory can be analytically solved in a closed form. An integral equation is obtained, describing the properties of mesons, which generalises the 't Hooft equation by including spin degrees of freedom. The meson spectrum, light-front wavefunctions and form factors can be obtained by solving this equation numerically. These results would be a good starting point to model QCD observables which only weakly depend on transverse directions, e.g. deep inelastic scattering structure functions.
Model for lattice dynamics of hexagonal close packed metals
Energy Technology Data Exchange (ETDEWEB)
Singh, R K [Tata Inst. of Fundamental Research, Bombay (India); Kumar, S [Meerut Coll. (India). Dept. of Physics
1977-11-19
A lattice dynamical model, which satisfies the requirements of translational invariance as well as the static equilibrium of hexagonal close packed lattice, has been proposed and applied to study the phonon dispersion relations in magnesium. The results revealed by this model have been claimed to be better than earlier ones.
Investigating the thermal dissociation of viral capsid by lattice model
Chen, Jingzhi; Chevreuil, Maelenn; Combet, Sophie; Lansac, Yves; Tresset, Guillaume
2017-11-01
The dissociation of icosahedral viral capsids was investigated by a homogeneous and a heterogeneous lattice model. In thermal dissociation experiments with cowpea chlorotic mottle virus and probed by small-angle neutron scattering, we observed a slight shrinkage of viral capsids, which can be related to the strengthening of the hydrophobic interaction between subunits at increasing temperature. By considering the temperature dependence of hydrophobic interaction in the homogeneous lattice model, we were able to give a better estimate of the effective charge. In the heterogeneous lattice model, two sets of lattice sites represented different capsid subunits with asymmetric interaction strengths. In that case, the dissociation of capsids was found to shift from a sharp one-step transition to a gradual two-step transition by weakening the hydrophobic interaction between AB and CC subunits. We anticipate that such lattice models will shed further light on the statistical mechanics underlying virus assembly and disassembly.
Multispeed Lattice Boltzmann Model with Space-Filling Lattice for Transcritical Shallow Water Flows
Directory of Open Access Journals (Sweden)
Y. Peng
2017-01-01
Full Text Available Inspired by the recent success of applying multispeed lattice Boltzmann models with a non-space-filling lattice for simulating transcritical shallow water flows, the capabilities of their space-filling counterpart are investigated in this work. Firstly, two lattice models with five integer discrete velocities are derived by using the method of matching hydrodynamics moments and then tested with two typical 1D problems including the dam-break flow over flat bed and the steady flow over bump. In simulations, the derived space-filling multispeed models, together with the stream-collision scheme, demonstrate better capability in simulating flows with finite Froude number. However, the performance is worse than the non-space-filling model solved by finite difference scheme. The stream-collision scheme with second-order accuracy may be the reason since a numerical scheme with second-order accuracy is prone to numerical oscillations at discontinuities, which is worthwhile for further study.
Hamiltonian approach to the lattice massive Schwinger model
International Nuclear Information System (INIS)
Sidorov, A.V.; Zastavenko, L.G.
1996-01-01
The authors consider the limit e 2 /m 2 much-lt 1 of the lattice massive Schwinger model, i.e., the lattice massive QED in two space-time dimensions, up to lowest order in the effective coupling constant e 2 /m 2 . Here, m is the fermion mass parameter and e is the electron charge. They compare their lattice QED model with the analogous continuous space and lattice space models, (CSM and LSM), which do not take account of the zero momentum mode, z.m.m., of the vector potential. The difference is that (due to extra z.m.m. degree of freedom) to every eigenstate of the CSM and LSM there corresponds a family of eigenstates of the authors lattice QED with the parameter λ. They restrict their consideration to small values of the parameter λ. Then, the energies of the particle states of their lattice QED and LSM do coincide (in their approximation). In the infinite periodicity length limit the Hamiltonian of the authors lattice QED (as well as the Hamiltonian of the LSM) possesses two different Hilbert spaces of eigenfunctions. Thus, in this limit the authors lattice QED model (as well as LSM) describes something like two connected, but different, worlds
Model of pair aggregation on the Bethe lattice
DEFF Research Database (Denmark)
Baillet, M.V.-P.; Pacheco, A.F.; Gómez, J.B.
1997-01-01
We extend a recent model of aggregation of pairs of particles, analyzing the case in which the supporting framework is a Bethe lattice. The model exhibits a critical behavior of the percolation theory type....
Lattice Entertain You: Paper Modeling of the 14 Bravais Lattices on Youtube
Sein, Lawrence T., Jr.; Sein, Sarajane E.
2015-01-01
A system for the construction of double-sided paper models of the 14 Bravais lattices, and important crystal structures derived from them, is described. The system allows the combination of multiple unit cells, so as to better represent the overall three-dimensional structure. Students and instructors can view the models in use on the popular…
Extracting physics from the lattice higgs model
International Nuclear Information System (INIS)
Neuberger, H.
1988-05-01
The relevance and usefulness of lattice /phi/ 4 for particle physics is discussed from older and newer points of view. The talk will start with a review of the main ideas and suggestions in my work in the past with Dashen and will proceed to present newer developments both on the conceptual and the practical level. 12 refs
Quantum Lattice-Gas Model for the Diffusion Equation
National Research Council Canada - National Science Library
Yepez, J
2001-01-01
.... It is a minimal model with two qubits per node of a one-dimensional lattice and it is suitable for implementation on a large array of small quantum computers interconnected by nearest-neighbor...
Galilean-Invariant Lattice-Boltzmann Models with H Theorem
National Research Council Canada - National Science Library
Boghosian, Bruce
2003-01-01
The authors demonstrate that the requirement of Galilean invariance determines the choice of H function for a wide class of entropic lattice-Boltzmann models for the incompressible Navier-Stokes equations...
On the equivalence of continuum and lattice models for fluids
International Nuclear Information System (INIS)
Panagiotopoulos, Athanassios Z.
2000-01-01
It was demonstrated that finely discretized lattice models for fluids with particles interacting via Lennard-Jones or exponential-6 potentials have essentially identical thermodynamic and structural properties to their continuum counterparts. Grand canonical histogram reweighting Monte Carlo calculations were performed for systems with repulsion exponents between 11 and 22. Critical parameters were determined from mixed-field finite-size scaling methods. Numerical equivalence of lattice and continuous space models, within simulation uncertainties, was observed for lattices with ratio of particle diameter σ to grid spacing of 10. The lattice model calculations were more efficient computationally by factors between 10 and 20. It was also shown that Lennard-Jones and exponential-6 based models with identical critical properties can be constructed by appropriate choice of the repulsion exponent. (c) 2000 American Institute of Physics
Kazama-Suzuki models as shifted bosonic lattices
International Nuclear Information System (INIS)
Buturovic, E.
1992-01-01
Some Kazama-Suzuki models admit a realization in terms of free bosons defined on a lattice. A criterion for such a realization and its construction are presented. Some examples are worked out. (orig.)
Finite-lattice form factors in free-fermion models
International Nuclear Information System (INIS)
Iorgov, N; Lisovyy, O
2011-01-01
We consider the general Z 2 -symmetric free-fermion model on the finite periodic lattice, which includes as special cases the Ising model on the square and triangular lattices and the Z n -symmetric BBS τ (2) -model with n = 2. Translating Kaufman's fermionic approach to diagonalization of Ising-like transfer matrices into the language of Grassmann integrals, we determine the transfer matrix eigenvectors and observe that they coincide with the eigenvectors of a square lattice Ising transfer matrix. This allows us to find exact finite-lattice form factors of spin operators for the statistical model and the associated finite-length quantum chains, of which the most general is equivalent to the XY chain in a transverse field
Kinetic models for irreversible processes on a lattice
International Nuclear Information System (INIS)
Wolf, N.O.
1979-04-01
The development and application of kinetic lattice models are considered. For the most part, the discussions are restricted to lattices in one-dimension. In Chapter 1, a brief overview of kinetic lattice model formalisms and an extensive literature survey are presented. A review of the kinetic models for non-cooperative lattice events is presented in Chapter 2. The development of cooperative lattice models and solution of the resulting kinetic equations for an infinite and a semi-infinite lattice are thoroughly discussed in Chapters 3 and 4. The cooperative models are then applied to the problem of theoretically dtermining the sticking coefficient for molecular chemisorption in Chapter 5. In Chapter 6, other possible applications of these models and several model generalizations are considered. Finally, in Chapter 7, an experimental study directed toward elucidating the mechanistic factors influencing the chemisorption of methane on single crystal tungsten is reported. In this it differs from the rest of the thesis which deals with the statistical distributions resulting from a given mechanism
Kinetic models for irreversible processes on a lattice
Energy Technology Data Exchange (ETDEWEB)
Wolf, N.O.
1979-04-01
The development and application of kinetic lattice models are considered. For the most part, the discussions are restricted to lattices in one-dimension. In Chapter 1, a brief overview of kinetic lattice model formalisms and an extensive literature survey are presented. A review of the kinetic models for non-cooperative lattice events is presented in Chapter 2. The development of cooperative lattice models and solution of the resulting kinetic equations for an infinite and a semi-infinite lattice are thoroughly discussed in Chapters 3 and 4. The cooperative models are then applied to the problem of theoretically dtermining the sticking coefficient for molecular chemisorption in Chapter 5. In Chapter 6, other possible applications of these models and several model generalizations are considered. Finally, in Chapter 7, an experimental study directed toward elucidating the mechanistic factors influencing the chemisorption of methane on single crystal tungsten is reported. In this it differs from the rest of the thesis which deals with the statistical distributions resulting from a given mechanism.
Lattice Modeling of Early-Age Behavior of Structural Concrete
Pan, Yaming; Prado, Armando; Porras, Roc?o; Hafez, Omar M.; Bolander, John E.
2017-01-01
The susceptibility of structural concrete to early-age cracking depends on material composition, methods of processing, structural boundary conditions, and a variety of environmental factors. Computational modeling offers a means for identifying primary factors and strategies for reducing cracking potential. Herein, lattice models are shown to be adept at simulating the thermal-hygral-mechanical phenomena that influence early-age cracking. In particular, this paper presents a lattice-based ap...
Quantifying the levitation picture of extended states in lattice models
Pereira, Ana. L. C.; Schulz, P. A.
2002-01-01
The behavior of extended states is quantitatively analyzed for two-dimensional lattice models. A levitation picture is established for both white-noise and correlated disorder potentials. In a continuum limit window of the lattice models we find simple quantitative expressions for the extended states levitation, suggesting an underlying universal behavior. On the other hand, these results point out that the quantum Hall phase diagrams may be disorder dependent.
Towards the simplest hydrodynamic lattice-gas model.
Boghosian, Bruce M; Love, Peter J; Meyer, David A
2002-03-15
It has been known since 1986 that it is possible to construct simple lattice-gas cellular automata whose hydrodynamics are governed by the Navier-Stokes equations in two dimensions. The simplest such model heretofore known has six bits of state per site on a triangular lattice. In this work, we demonstrate that it is possible to construct a model with only five bits of state per site on a Kagome lattice. Moreover, the model has a simple, deterministic set of collision rules and is easily implemented on a computer. In this work, we derive the equilibrium distribution function for this lattice-gas automaton and carry out the Chapman-Enskog analysis to determine the form of the Navier-Stokes equations.
Extended Hubbard models for ultracold atoms in optical lattices
Energy Technology Data Exchange (ETDEWEB)
Juergensen, Ole
2015-06-05
In this thesis, the phase diagrams and dynamics of various extended Hubbard models for ultracold atoms in optical lattices are studied. Hubbard models are the primary description for many interacting particles in periodic potentials with the paramount example of the electrons in solids. The very same models describe the behavior of ultracold quantum gases trapped in the periodic potentials generated by interfering beams of laser light. These optical lattices provide an unprecedented access to the fundamentals of the many-particle physics that govern the properties of solid-state materials. They can be used to simulate solid-state systems and validate the approximations and simplifications made in theoretical models. This thesis revisits the numerous approximations underlying the standard Hubbard models with special regard to optical lattice experiments. The incorporation of the interaction between particles on adjacent lattice sites leads to extended Hubbard models. Offsite interactions have a strong influence on the phase boundaries and can give rise to novel correlated quantum phases. The extended models are studied with the numerical methods of exact diagonalization and time evolution, a cluster Gutzwiller approximation, as well as with the strong-coupling expansion approach. In total, this thesis demonstrates the high relevance of beyond-Hubbard processes for ultracold atoms in optical lattices. Extended Hubbard models can be employed to tackle unexplained problems of solid-state physics as well as enter previously inaccessible regimes.
Extended Hubbard models for ultracold atoms in optical lattices
International Nuclear Information System (INIS)
Juergensen, Ole
2015-01-01
In this thesis, the phase diagrams and dynamics of various extended Hubbard models for ultracold atoms in optical lattices are studied. Hubbard models are the primary description for many interacting particles in periodic potentials with the paramount example of the electrons in solids. The very same models describe the behavior of ultracold quantum gases trapped in the periodic potentials generated by interfering beams of laser light. These optical lattices provide an unprecedented access to the fundamentals of the many-particle physics that govern the properties of solid-state materials. They can be used to simulate solid-state systems and validate the approximations and simplifications made in theoretical models. This thesis revisits the numerous approximations underlying the standard Hubbard models with special regard to optical lattice experiments. The incorporation of the interaction between particles on adjacent lattice sites leads to extended Hubbard models. Offsite interactions have a strong influence on the phase boundaries and can give rise to novel correlated quantum phases. The extended models are studied with the numerical methods of exact diagonalization and time evolution, a cluster Gutzwiller approximation, as well as with the strong-coupling expansion approach. In total, this thesis demonstrates the high relevance of beyond-Hubbard processes for ultracold atoms in optical lattices. Extended Hubbard models can be employed to tackle unexplained problems of solid-state physics as well as enter previously inaccessible regimes.
Testing the standard model of particle physics using lattice QCD
International Nuclear Information System (INIS)
Water, Ruth S van de
2007-01-01
Recent advances in both computers and algorithms now allow realistic calculations of Quantum Chromodynamics (QCD) interactions using the numerical technique of lattice QCD. The methods used in so-called '2+1 flavor' lattice calculations have been verified both by post-dictions of quantities that were already experimentally well-known and by predictions that occurred before the relevant experimental determinations were sufficiently precise. This suggests that the sources of systematic error in lattice calculations are under control, and that lattice QCD can now be reliably used to calculate those weak matrix elements that cannot be measured experimentally but are necessary to interpret the results of many high-energy physics experiments. These same calculations also allow stringent tests of the Standard Model of particle physics, and may therefore lead to the discovery of new physics in the future
Representations of the Virasoro algebra from lattice models
International Nuclear Information System (INIS)
Koo, W.M.; Saleur, H.
1994-01-01
We investigate in detail how the Virasoro algebra appears in the scaling limit of the simplest lattice models of XXZ or RSOS type. Our approach is straightforward but to our knowledge had never been tried so far. We simply formulate a conjecture for the lattice stress-energy tensor motivated by the exact derivation of lattice global Ward identities. We then check that the proper algebraic relations are obeyed in the scaling limit. The latter is under reasonable control thanks to the Bethe-ansatz solution. The results, which are mostly numerical for technical reasons, are remarkably precise. They are also corroborated by exact pieces of information from various sources, in particular Temperley-Lieb algebra representation theory. Most features of the Virasoro algebra (like central term, null vectors, metric properties, etc.) can thus be observed using the lattice models. This seems of general interest for lattice field theory, and also more specifically for finding relations between conformal invariance and lattice integrability, since a basis for the irreducible representations of the Virasoro algebra should now follow (at least in principle) from Bethe-ansatz computations. ((orig.))
Lattice chiral symmetry and the Wess-Zumino model
International Nuclear Information System (INIS)
Fujikawa, Kazuo; Ishibashi, Masato
2002-01-01
A lattice regularization of the supersymmetric Wess-Zumino model is studied by using Ginsparg-Wilson operators. We recognize a certain conflict between the lattice chiral symmetry and the Majorana condition for Yukawa couplings, or in Weyl representation a conflict between the lattice chiral symmetry and Yukawa couplings. This conflict is also related, though not directly, to the fact that the kinetic (Kaehler) term and the superpotential term are clearly distinguished in the continuum Wess-Zumino model, whereas these two terms are mixed in the Ginsparg-Wilson operators. We illustrate a case where lattice chiral symmetry together with naive Bose-Fermi symmetry is imposed by preserving a SUSY-like symmetry in the free part of the Lagrangian; one-loop level non-renormalization of the superpotential is then maintained for finite lattice spacing, though the finite parts of wave function renormalization deviate from the supersymmetric value. All these properties hold for the general Ginsparg-Wilson algebra independently of the detailed construction of lattice Dirac operators
A lattice gas model on a tangled chain
International Nuclear Information System (INIS)
Mejdani, R.
1993-04-01
We have used a model of a lattice gas defined on a tangled chain to study the enzyme kinetics by a modified transfer matrix method. By using a simple iterative algorithm we have obtained different kinds of saturation curves for different configurations of the tangled chain and different types of the additional interactions. In some special cases of configurations and interactions we have found the same equations for the saturation curves, which we have obtained before studying the lattice gas model with nearest neighbor interactions or the lattice gas model with alternate nearest neighbor interactions, using different techniques as the correlated walks' theory, the partition point technique or the transfer matrix model. This more general model and the new results could be useful for the experimental investigations. (author). 20 refs, 6 figs
Modeling of Triangular Lattice Space Structures with Curved Battens
Chen, Tzikang; Wang, John T.
2005-01-01
Techniques for simulating an assembly process of lattice structures with curved battens were developed. The shape of the curved battens, the tension in the diagonals, and the compression in the battens were predicted for the assembled model. To be able to perform the assembly simulation, a cable-pulley element was implemented, and geometrically nonlinear finite element analyses were performed. Three types of finite element models were created from assembled lattice structures for studying the effects of design and modeling variations on the load carrying capability. Discrepancies in the predictions from these models were discussed. The effects of diagonal constraint failure were also studied.
Pressure induced valence transitions in the Anderson lattice model
International Nuclear Information System (INIS)
Bernhard, B.H.; Coqblin, B.
2009-01-01
We apply the equation of motion method to the Anderson lattice model, which describes the physical properties of heavy fermion compounds. In particular, we focus here on the variation of the number of f electrons with pressure, associated to the crossover from the Kondo regime to the intermediate valence regime. We treat here the non-magnetic case and introduce an improved approximation, which consists of an alloy analogy based decoupling for the Anderson lattice model. It is implemented by partial incorporation of the spatial correlations contained in higher-order Green's functions involved in the problem that have been formerly neglected. As it has been verified in the framework of the Hubbard model, the alloy analogy avoids the breakdown of sum rules and is more appropriate to explore the asymmetric case of the periodic Anderson Hamiltonian. The densities of states for a simple cubic lattice are calculated for various values of the model parameters V, t, E f , and U.
Dark matter, constrained minimal supersymmetric standard model, and lattice QCD.
Giedt, Joel; Thomas, Anthony W; Young, Ross D
2009-11-13
Recent lattice measurements have given accurate estimates of the quark condensates in the proton. We use these results to significantly improve the dark matter predictions in benchmark models within the constrained minimal supersymmetric standard model. The predicted spin-independent cross sections are at least an order of magnitude smaller than previously suggested and our results have significant consequences for dark matter searches.
Efficient Lattice-Based Signcryption in Standard Model
Directory of Open Access Journals (Sweden)
Jianhua Yan
2013-01-01
Full Text Available Signcryption is a cryptographic primitive that can perform digital signature and public encryption simultaneously at a significantly reduced cost. This advantage makes it highly useful in many applications. However, most existing signcryption schemes are seriously challenged by the booming of quantum computations. As an interesting stepping stone in the post-quantum cryptographic community, two lattice-based signcryption schemes were proposed recently. But both of them were merely proved to be secure in the random oracle models. Therefore, the main contribution of this paper is to propose a new lattice-based signcryption scheme that can be proved to be secure in the standard model.
Molecular-thermodynamic theory of micellization of pH-sensitive surfactants.
Goldsipe, Arthur; Blankschtein, Daniel
2006-04-11
A predictive, molecular-thermodynamic theory is developed to model the micellization of pH-sensitive surfactants. The theory combines a molecular-thermodynamic description of micellization in binary surfactant mixtures with the protonation equilibrium of the surfactant monomers. The thermodynamic component of the theory models the pH-mediated equilibrium between micelles, surfactant monomers, and counterions. These counterions may originate from the surfactant or from added salt, acid, or base. The molecular component of the theory models the various contributions to the free energy of micellization, which corresponds to the free-energy change associated with forming a mixed micelle from the protonated and deprotonated forms of the surfactant and from the bound counterions. The free energy of micellization includes hydrophobic, interfacial, packing, steric, electrostatic, and entropic contributions, which are all calculated molecularly. The theory also requires knowledge of the surfactant molecular structure and the solution conditions, including the temperature and the amount of any added salt, acid, or base. To account for the pH sensitivity of the surfactant, the theory requires knowledge of the surfactant monomer equilibrium deprotonation constant (pK1), which may be obtained from experimental titration data obtained below the critical micelle concentration (cmc). The theory can be utilized to predict the equilibrium micelle and solution properties, including the cmc, the micelle composition, the micelle shape and aggregation number, the solution pH, and the micelle deprotonation equilibrium constant (pKm). Theoretical predictions of the cmc, the micelle aggregation number, and the pKm compare favorably with the available experimental data for alkyldimethylamine oxide surfactants. This class of pH-sensitive surfactants exhibits a form of self-synergy, which has previously been attributed to hydrogen-bond formation at the micelle interface. Instead, we show that
Sresht, Vishnu; Lewandowski, Eric P; Blankschtein, Daniel; Jusufi, Arben
2017-08-22
A molecular modeling approach is presented with a focus on quantitative predictions of the surface tension of aqueous surfactant solutions. The approach combines classical Molecular Dynamics (MD) simulations with a molecular-thermodynamic theory (MTT) [ Y. J. Nikas, S. Puvvada, D. Blankschtein, Langmuir 1992 , 8 , 2680 ]. The MD component is used to calculate thermodynamic and molecular parameters that are needed in the MTT model to determine the surface tension isotherm. The MD/MTT approach provides the important link between the surfactant bulk concentration, the experimental control parameter, and the surfactant surface concentration, the MD control parameter. We demonstrate the capability of the MD/MTT modeling approach on nonionic alkyl polyethylene glycol surfactants at the air-water interface and observe reasonable agreement of the predicted surface tensions and the experimental surface tension data over a wide range of surfactant concentrations below the critical micelle concentration. Our modeling approach can be extended to ionic surfactants and their mixtures with both ionic and nonionic surfactants at liquid-liquid interfaces.
Lattice vortices in the two-dimensional Abelian Higgs model
International Nuclear Information System (INIS)
Grunewald, S.; Ilgenfritz, E.-M.; Mueller-Preussker, M.
1986-01-01
Multi-vortices of the 2D Abelian Higgs model on a finite lattice by relaxation of Monte-Carlo equilibrium configurations are generated and identified. The lattice vortices have action and a uniquely defined topological charge corresponding to the continuum ones. They exhibit the expected exponential decay behaviour and satisfy approximately the classical equations of motion. Vortex-antivortex superpositions are seen as well, supporting the dilute gas picture. Single vortices finally relax into ''dislocations'' and dissapear. A background charge construction turns out nearly insensitive with respect to dislocations
Superconducting instabilities in the finite U Anderson lattice model
International Nuclear Information System (INIS)
Karbowski, J.
1995-01-01
We have investigated superconducting instabilities in the finite U Anderson lattice model within the Zou-Anderson slave boson representation in the Kondo lattice limit appropriate for heavy fermion systems. We found Cooper instability in the p channel and a repulsion in both the s and d channels. Based on the above mechanism of pairing, we have derived a ratio of the Gruneisen parameters Γ(T c )/Γ(T K ) which can be negative or positive, consistent with the experimental data. This result cannot be achieved in the U=∞ limit, which gives only positive values for this ratio. ((orig.))
Quantum Monte Carlo Simulation of Frustrated Kondo Lattice Models
Sato, Toshihiro; Assaad, Fakher F.; Grover, Tarun
2018-03-01
The absence of the negative sign problem in quantum Monte Carlo simulations of spin and fermion systems has different origins. World-line based algorithms for spins require positivity of matrix elements whereas auxiliary field approaches for fermions depend on symmetries such as particle-hole symmetry. For negative-sign-free spin and fermionic systems, we show that one can formulate a negative-sign-free auxiliary field quantum Monte Carlo algorithm that allows Kondo coupling of fermions with the spins. Using this general approach, we study a half-filled Kondo lattice model on the honeycomb lattice with geometric frustration. In addition to the conventional Kondo insulator and antiferromagnetically ordered phases, we find a partial Kondo screened state where spins are selectively screened so as to alleviate frustration, and the lattice rotation symmetry is broken nematically.
Modelling heterogeneity of concrete using 2D lattice network for ...
Indian Academy of Sciences (India)
present work brings out certain finer details which are not available explicitly in the earlier works. Keywords. Concrete fracture; lattice model; Fuller distribution; ... examples are cement mortar and concrete in civil engineering. ..... Although acoustic emission technique is a well established non destructive testing (NDT).
Analysis and reconstruction of stochastic coupled map lattice models
International Nuclear Information System (INIS)
Coca, Daniel; Billings, Stephen A.
2003-01-01
The Letter introduces a general stochastic coupled lattice map model together with an algorithm to estimate the nodal equations involved based only on a small set of observable variables and in the presence of stochastic perturbations. More general forms of the Frobenius-Perron and the transfer operators, which describe the evolution of densities under the action of the CML transformation, are derived
Lattice simulation of 2d Gross-Neveu-type models
International Nuclear Information System (INIS)
Limmer, M.; Gattringer, C.; Hermann, V.
2006-01-01
Full text: We discuss a Monte Carlo simulation of 2d Gross-Neveu-type models on the lattice. The four-Fermi interaction is written as a Gaussian integral with an auxiliary field and the fermion determinant is included by reweighting. We present results for bulk quantities and correlators and compare them to a simulation using a fermion-loop representation. (author)
New series of 3 D lattice integrable models
International Nuclear Information System (INIS)
Mangazeev, V.V.; Sergeev, S.M.; Stroganov, Yu.G.
1993-01-01
In this paper we present a new series of 3-dimensional integrable lattice models with N colors. The weight functions of the models satisfy modified tetrahedron equations with N states and give a commuting family of two-layer transfer-matrices. The dependence on the spectral parameters corresponds to the static limit of the modified tetrahedron equations and weights are parameterized in terms of elliptic functions. The models contain two free parameters: elliptic modulus and additional parameter η. 12 refs
Beam Diagnosis and Lattice Modeling of the Fermilab Booster
International Nuclear Information System (INIS)
Huang, Xiaobiao
2005-01-01
A realistic lattice model is a fundamental basis for the operation of a synchrotron. In this study various beam-based measurements, including orbit response matrix (ORM) and BPM turn-by-turn data are used to verify and calibrate the lattice model of the Fermilab Booster. In the ORM study, despite the strong correlation between the gradient parameters of adjacent magnets which prevents a full determination of the model parameters, an equivalent lattice model is obtained by imposing appropriate constraints. The fitted gradient errors of the focusing magnets are within the design tolerance and the results point to the orbit offsets in the sextupole field as the source of gradient errors. A new method, the independent component analysis (ICA) is introduced to analyze multiple BPM turn-by-turn data taken simultaneously around a synchrotron. This method makes use of the redundancy of the data and the time correlation of the source signals to isolate various components, such as betatron motion and synchrotron motion, from raw BPM data. By extracting clean coherent betatron motion from noisy data and separates out the betatron normal modes when there is linear coupling, the ICA method provides a convenient means to measure the beta functions and betatron phase advances. It also separates synchrotron motion from the BPM samples for dispersion function measurement. The ICA method has the capability to separate other perturbation signals and is robust over the contamination of bad BPMs. The application of the ICA method to the Booster has enabled the measurement of the linear lattice functions which are used to verify the existing lattice model. The transverse impedance and chromaticity are measured from turn-by-turn data using high precision tune measurements. Synchrotron motion is also observed in the BPM data. The emittance growth of the Booster is also studied by data taken with ion profile monitor (IPM). Sources of emittance growth are examined and an approach to cure
Critical, statistical, and thermodynamical properties of lattice models
Energy Technology Data Exchange (ETDEWEB)
Varma, Vipin Kerala
2013-10-15
In this thesis we investigate zero temperature and low temperature properties - critical, statistical and thermodynamical - of lattice models in the contexts of bosonic cold atom systems, magnetic materials, and non-interacting particles on various lattice geometries. We study quantum phase transitions in the Bose-Hubbard model with higher body interactions, as relevant for optical lattice experiments of strongly interacting bosons, in one and two dimensions; the universality of the Mott insulator to superfluid transition is found to remain unchanged for even large three body interaction strengths. A systematic renormalization procedure is formulated to fully re-sum these higher (three and four) body interactions into the two body terms. In the strongly repulsive limit, we analyse the zero and low temperature physics of interacting hard-core bosons on the kagome lattice at various fillings. Evidence for a disordered phase in the Ising limit of the model is presented; in the strong coupling limit, the transition between the valence bond solid and the superfluid is argued to be first order at the tip of the solid lobe.
Critical, statistical, and thermodynamical properties of lattice models
International Nuclear Information System (INIS)
Varma, Vipin Kerala
2013-10-01
In this thesis we investigate zero temperature and low temperature properties - critical, statistical and thermodynamical - of lattice models in the contexts of bosonic cold atom systems, magnetic materials, and non-interacting particles on various lattice geometries. We study quantum phase transitions in the Bose-Hubbard model with higher body interactions, as relevant for optical lattice experiments of strongly interacting bosons, in one and two dimensions; the universality of the Mott insulator to superfluid transition is found to remain unchanged for even large three body interaction strengths. A systematic renormalization procedure is formulated to fully re-sum these higher (three and four) body interactions into the two body terms. In the strongly repulsive limit, we analyse the zero and low temperature physics of interacting hard-core bosons on the kagome lattice at various fillings. Evidence for a disordered phase in the Ising limit of the model is presented; in the strong coupling limit, the transition between the valence bond solid and the superfluid is argued to be first order at the tip of the solid lobe.
Entropic multirelaxation lattice Boltzmann models for turbulent flows
Bösch, Fabian; Chikatamarla, Shyam S.; Karlin, Ilya V.
2015-10-01
We present three-dimensional realizations of a class of lattice Boltzmann models introduced recently by the authors [I. V. Karlin, F. Bösch, and S. S. Chikatamarla, Phys. Rev. E 90, 031302(R) (2014), 10.1103/PhysRevE.90.031302] and review the role of the entropic stabilizer. Both coarse- and fine-grid simulations are addressed for the Kida vortex flow benchmark. We show that the outstanding numerical stability and performance is independent of a particular choice of the moment representation for high-Reynolds-number flows. We report accurate results for low-order moments for homogeneous isotropic decaying turbulence and second-order grid convergence for most assessed statistical quantities. It is demonstrated that all the three-dimensional lattice Boltzmann realizations considered herein converge to the familiar lattice Bhatnagar-Gross-Krook model when the resolution is increased. Moreover, thanks to the dynamic nature of the entropic stabilizer, the present model features less compressibility effects and maintains correct energy and enstrophy dissipation. The explicit and efficient nature of the present lattice Boltzmann method renders it a promising candidate for both engineering and scientific purposes for highly turbulent flows.
Equivalence of interest rate models and lattice gases.
Pirjol, Dan
2012-04-01
We consider the class of short rate interest rate models for which the short rate is proportional to the exponential of a Gaussian Markov process x(t) in the terminal measure r(t)=a(t)exp[x(t)]. These models include the Black-Derman-Toy and Black-Karasinski models in the terminal measure. We show that such interest rate models are equivalent to lattice gases with attractive two-body interaction, V(t(1),t(2))=-Cov[x(t(1)),x(t(2))]. We consider in some detail the Black-Karasinski model with x(t) as an Ornstein-Uhlenbeck process, and show that it is similar to a lattice gas model considered by Kac and Helfand, with attractive long-range two-body interactions, V(x,y)=-α(e(-γ|x-y|)-e(-γ(x+y))). An explicit solution for the model is given as a sum over the states of the lattice gas, which is used to show that the model has a phase transition similar to that found previously in the Black-Derman-Toy model in the terminal measure.
Critical manifold of the kagome-lattice Potts model
International Nuclear Information System (INIS)
Jacobsen, Jesper Lykke; Scullard, Christian R
2012-01-01
Any two-dimensional infinite regular lattice G can be produced by tiling the plane with a finite subgraph B⊆G; we call B a basis of G. We introduce a two-parameter graph polynomial P B (q, v) that depends on B and its embedding in G. The algebraic curve P B (q, v) = 0 is shown to provide an approximation to the critical manifold of the q-state Potts model, with coupling v = e K − 1, defined on G. This curve predicts the phase diagram not only in the physical ferromagnetic regime (v > 0), but also in the antiferromagnetic (v B (q, v) = 0 provides the exact critical manifold in the limit of infinite B. Furthermore, for some lattices G—or for the Ising model (q = 2) on any G—the polynomial P B (q, v) factorizes for any choice of B: the zero set of the recurrent factor then provides the exact critical manifold. In this sense, the computation of P B (q, v) can be used to detect exact solvability of the Potts model on G. We illustrate the method for two choices of G: the square lattice, where the Potts model has been exactly solved, and the kagome lattice, where it has not. For the square lattice we correctly reproduce the known phase diagram, including the antiferromagnetic transition and the singularities in the Berker–Kadanoff phase at certain Beraha numbers. For the kagome lattice, taking the smallest basis with six edges we recover a well-known (but now refuted) conjecture of F Y Wu. Larger bases provide successive improvements on this formula, giving a natural extension of Wu’s approach. We perform large-scale numerical computations for comparison and find excellent agreement with the polynomial predictions. For v > 0 the accuracy of the predicted critical coupling v c is of the order 10 −4 or 10 −5 for the six-edge basis, and improves to 10 −6 or 10 −7 for the largest basis studied (with 36 edges). This article is part of ‘Lattice models and integrability’, a special issue of Journal of Physics A: Mathematical and Theoretical in honour of
Three-dimensional lattice Boltzmann model for compressible flows.
Sun, Chenghai; Hsu, Andrew T
2003-07-01
A three-dimensional compressible lattice Boltzmann model is formulated on a cubic lattice. A very large particle-velocity set is incorporated in order to enable a greater variation in the mean velocity. Meanwhile, the support set of the equilibrium distribution has only six directions. Therefore, this model can efficiently handle flows over a wide range of Mach numbers and capture shock waves. Due to the simple form of the equilibrium distribution, the fourth-order velocity tensors are not involved in the formulation. Unlike the standard lattice Boltzmann model, no special treatment is required for the homogeneity of fourth-order velocity tensors on square lattices. The Navier-Stokes equations were recovered, using the Chapman-Enskog method from the Bhatnagar-Gross-Krook (BGK) lattice Boltzmann equation. The second-order discretization error of the fluctuation velocity in the macroscopic conservation equation was eliminated by means of a modified collision invariant. The model is suitable for both viscous and inviscid compressible flows with or without shocks. Since the present scheme deals only with the equilibrium distribution that depends only on fluid density, velocity, and internal energy, boundary conditions on curved wall are easily implemented by an extrapolation of macroscopic variables. To verify the scheme for inviscid flows, we have successfully simulated a three-dimensional shock-wave propagation in a box and a normal shock of Mach number 10 over a wedge. As an application to viscous flows, we have simulated a flat plate boundary layer flow, flow over a cylinder, and a transonic flow over a NACA0012 airfoil cascade.
Four-dimensional CP2 model on a lattice
International Nuclear Information System (INIS)
Bitar, K.M.; Raja, R.
1983-01-01
We investigate the phenomenon of dynamical generation of gauge interactions from CP/sup N/-1 models in four dimensions. We do this for the CP 2 model on a lattice. The phase diagram of a model that interpolates between CP 2 and U(1) gauge theory on a lattice is first mapped out. The potential between static charges in various regions of this diagram is also measured. Contrary to hopes based on the large-N behavior of similar models in two dimensions and on our phase diagram, we find that the potentials generated by CP 2 do not bear any resemblance to those of U(1). They are rather similar to the Higgs phase of an Abelian gauge theory in both phases displayed by CP 2
Bayesian Analysis of Geostatistical Models With an Auxiliary Lattice
Park, Jincheol
2012-04-01
The Gaussian geostatistical model has been widely used for modeling spatial data. However, this model suffers from a severe difficulty in computation: it requires users to invert a large covariance matrix. This is infeasible when the number of observations is large. In this article, we propose an auxiliary lattice-based approach for tackling this difficulty. By introducing an auxiliary lattice to the space of observations and defining a Gaussian Markov random field on the auxiliary lattice, our model completely avoids the requirement of matrix inversion. It is remarkable that the computational complexity of our method is only O(n), where n is the number of observations. Hence, our method can be applied to very large datasets with reasonable computational (CPU) times. The numerical results indicate that our model can approximate Gaussian random fields very well in terms of predictions, even for those with long correlation lengths. For real data examples, our model can generally outperform conventional Gaussian random field models in both prediction errors and CPU times. Supplemental materials for the article are available online. © 2012 American Statistical Association, Institute of Mathematical Statistics, and Interface Foundation of North America.
Abelian tensor models on the lattice
Chaudhuri, Soumyadeep; Giraldo-Rivera, Victor I.; Joseph, Anosh; Loganayagam, R.; Yoon, Junggi
2018-04-01
We consider a chain of Abelian Klebanov-Tarnopolsky fermionic tensor models coupled through quartic nearest-neighbor interactions. We characterize the gauge-singlet spectrum for small chains (L =2 ,3 ,4 ,5 ) and observe that the spectral statistics exhibits strong evidence in favor of quasi-many-body localization.
Vortex Lattice UXO Mobility Model Integration
2015-03-01
law , no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a currently valid OMB...predictions of the fate and transport of a broad-field UXO population are extremely sensitive to the initial state of that population, specifically: the...limit the model’s computational domain. This revised model software was built on the concept of interconnected geomorphic control cells consisting of
Lattice Gauge Theories Within and Beyond the Standard Model
Energy Technology Data Exchange (ETDEWEB)
Gelzer, Zechariah John [Iowa U.
2017-01-01
The Standard Model of particle physics has been very successful in describing fundamental interactions up to the highest energies currently probed in particle accelerator experiments. However, the Standard Model is incomplete and currently exhibits tension with experimental data for interactions involving $B$~mesons. Consequently, $B$-meson physics is of great interest to both experimentalists and theorists. Experimentalists worldwide are studying the decay and mixing processes of $B$~mesons in particle accelerators. Theorists are working to understand the data by employing lattice gauge theories within and beyond the Standard Model. This work addresses the theoretical effort and is divided into two main parts. In the first part, I present a lattice-QCD calculation of form factors for exclusive semileptonic decays of $B$~mesons that are mediated by both charged currents ($B \\to \\pi \\ell \
Excitation spectrum and staggering transformations in lattice quantum models.
Faria da Veiga, Paulo A; O'Carroll, Michael; Schor, Ricardo
2002-08-01
We consider the energy-momentum excitation spectrum of diverse lattice Hamiltonian operators: the generator of the Markov semigroup of Ginzburg-Landau models with Langevin stochastic dynamics, the Hamiltonian of a scalar quantum field theory, and the Hamiltonian associated with the transfer matrix of a classical ferromagnetic spin system at high temperature. The low-lying spectrum consists of a one-particle state and a two-particle band. The two-particle spectrum is determined using a lattice version of the Bethe-Salpeter equation. In addition to the two-particle band, depending on the lattice dimension and on the attractive or repulsive character of the interaction between the particles of the system, there is, respectively, a bound state below or above the two-particle band. We show how the existence or nonexistence of these bound states can be understood in terms of a nonrelativistic single-particle lattice Schrödinger Hamiltonian with a delta potential. A staggering transformation relates the spectra of the attractive and the repulsive cases.
Lattice Boltzmann model capable of mesoscopic vorticity computation
Peng, Cheng; Guo, Zhaoli; Wang, Lian-Ping
2017-11-01
It is well known that standard lattice Boltzmann (LB) models allow the strain-rate components to be computed mesoscopically (i.e., through the local particle distributions) and as such possess a second-order accuracy in strain rate. This is one of the appealing features of the lattice Boltzmann method (LBM) which is of only second-order accuracy in hydrodynamic velocity itself. However, no known LB model can provide the same quality for vorticity and pressure gradients. In this paper, we design a multiple-relaxation time LB model on a three-dimensional 27-discrete-velocity (D3Q27) lattice. A detailed Chapman-Enskog analysis is presented to illustrate all the necessary constraints in reproducing the isothermal Navier-Stokes equations. The remaining degrees of freedom are carefully analyzed to derive a model that accommodates mesoscopic computation of all the velocity and pressure gradients from the nonequilibrium moments. This way of vorticity calculation naturally ensures a second-order accuracy, which is also proven through an asymptotic analysis. We thus show, with enough degrees of freedom and appropriate modifications, the mesoscopic vorticity computation can be achieved in LBM. The resulting model is then validated in simulations of a three-dimensional decaying Taylor-Green flow, a lid-driven cavity flow, and a uniform flow passing a fixed sphere. Furthermore, it is shown that the mesoscopic vorticity computation can be realized even with single relaxation parameter.
Corner-transport-upwind lattice Boltzmann model for bubble cavitation
Sofonea, V.; Biciuşcǎ, T.; Busuioc, S.; Ambruş, Victor E.; Gonnella, G.; Lamura, A.
2018-02-01
Aiming to study the bubble cavitation problem in quiescent and sheared liquids, a third-order isothermal lattice Boltzmann model that describes a two-dimensional (2D) fluid obeying the van der Waals equation of state, is introduced. The evolution equations for the distribution functions in this off-lattice model with 16 velocities are solved using the corner-transport-upwind (CTU) numerical scheme on large square lattices (up to 6144 ×6144 nodes). The numerical viscosity and the regularization of the model are discussed for first- and second-order CTU schemes finding that the latter choice allows to obtain a very accurate phase diagram of a nonideal fluid. In a quiescent liquid, the present model allows us to recover the solution of the 2D Rayleigh-Plesset equation for a growing vapor bubble. In a sheared liquid, we investigated the evolution of the total bubble area, the bubble deformation, and the bubble tilt angle, for various values of the shear rate. A linear relation between the dimensionless deformation coefficient D and the capillary number Ca is found at small Ca but with a different factor than in equilibrium liquids. A nonlinear regime is observed for Ca≳0.2 .
Monte Carlo simulations of lattice models for single polymer systems
Hsu, Hsiao-Ping
2014-10-01
Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length N ˜ O(10^4). Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between 2 and sqrt{10}, we investigate the conformations of polymer chains described by self-avoiding walks on the simple cubic lattice, and by random walks and non-reversible random walks in the absence of excluded volume interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior.
Monte Carlo simulations of lattice models for single polymer systems
International Nuclear Information System (INIS)
Hsu, Hsiao-Ping
2014-01-01
Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length N∼O(10 4 ). Based on the standard simple cubic lattice model (SCLM) with fixed bond length and the bond fluctuation model (BFM) with bond lengths in a range between 2 and √(10), we investigate the conformations of polymer chains described by self-avoiding walks on the simple cubic lattice, and by random walks and non-reversible random walks in the absence of excluded volume interactions. In addition to flexible chains, we also extend our study to semiflexible chains for different stiffness controlled by a bending potential. The persistence lengths of chains extracted from the orientational correlations are estimated for all cases. We show that chains based on the BFM are more flexible than those based on the SCLM for a fixed bending energy. The microscopic differences between these two lattice models are discussed and the theoretical predictions of scaling laws given in the literature are checked and verified. Our simulations clarify that a different mapping ratio between the coarse-grained models and the atomistically realistic description of polymers is required in a coarse-graining approach due to the different crossovers to the asymptotic behavior
Polar Coordinate Lattice Boltzmann Kinetic Modeling of Detonation Phenomena
International Nuclear Information System (INIS)
Lin Chuan-Dong; Li Ying-Jun; Xu Ai-Guo; Zhang Guang-Cai
2014-01-01
A novel polar coordinate lattice Boltzmann kinetic model for detonation phenomena is presented and applied to investigate typical implosion and explosion processes. In this model, the change of discrete distribution function due to local chemical reaction is dynamically coupled into the modified lattice Boltzmann equation which could recover the Navier—Stokes equations, including contribution of chemical reaction, via the Chapman—Enskog expansion. For the numerical investigations, the main focuses are the nonequilibrium behaviors in these processes. The system at the disc center is always in its thermodynamic equilibrium in the highly symmetric case. The internal kinetic energies in different degrees of freedom around the detonation front do not coincide. The dependence of the reaction rate on the pressure, influences of the shock strength and reaction rate on the departure amplitude of the system from its local thermodynamic equilibrium are probed. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)
Antiferromagnetic order in the Hubbard model on the Penrose lattice
Koga, Akihisa; Tsunetsugu, Hirokazu
2017-12-01
We study an antiferromagnetic order in the ground state of the half-filled Hubbard model on the Penrose lattice and investigate the effects of quasiperiodic lattice structure. In the limit of infinitesimal Coulomb repulsion U →+0 , the staggered magnetizations persist to be finite, and their values are determined by confined states, which are strictly localized with thermodynamics degeneracy. The magnetizations exhibit an exotic spatial pattern, and have the same sign in each of cluster regions, the size of which ranges from 31 sites to infinity. With increasing U , they continuously evolve to those of the corresponding spin model in the U =∞ limit. In both limits of U , local magnetizations exhibit a fairly intricate spatial pattern that reflects the quasiperiodic structure, but the pattern differs between the two limits. We have analyzed this pattern change by a mode analysis by the singular value decomposition method for the fractal-like magnetization pattern projected into the perpendicular space.
Lattice Boltzmann model for three-phase viscoelastic fluid flow
Xie, Chiyu; Lei, Wenhai; Wang, Moran
2018-02-01
A lattice Boltzmann (LB) framework is developed for simulation of three-phase viscoelastic fluid flows in complex geometries. This model is based on a Rothman-Keller type model for immiscible multiphase flows which ensures mass conservation of each component in porous media even for a high density ratio. To account for the viscoelastic effects, the Maxwell constitutive relation is correctly introduced into the momentum equation, which leads to a modified lattice Boltzmann evolution equation for Maxwell fluids by removing the normal but excess viscous term. Our simulation tests indicate that this excess viscous term may induce significant errors. After three benchmark cases, the displacement processes of oil by dispersed polymer are studied as a typical example of three-phase viscoelastic fluid flow. The results show that increasing either the polymer intrinsic viscosity or the elastic modulus will enhance the oil recovery.
Analyses of Lattice Traffic Flow Model on a Gradient Highway
International Nuclear Information System (INIS)
Gupta Arvind Kumar; Redhu Poonam; Sharma Sapna
2014-01-01
The optimal current difference lattice hydrodynamic model is extended to investigate the traffic flow dynamics on a unidirectional single lane gradient highway. The effect of slope on uphill/downhill highway is examined through linear stability analysis and shown that the slope significantly affects the stability region on the phase diagram. Using nonlinear stability analysis, the Burgers, Korteweg-deVries (KdV) and modified Korteweg-deVries (mKdV) equations are derived in stable, metastable and unstable region, respectively. The effect of reaction coefficient is examined and concluded that it plays an important role in suppressing the traffic jams on a gradient highway. The theoretical findings have been verified through numerical simulation which confirm that the slope on a gradient highway significantly influence the traffic dynamics and traffic jam can be suppressed efficiently by considering the optimal current difference effect in the new lattice model. (nuclear physics)
Numerical Analysis of Moisture Flow and Concrete Cracking by means of Lattice Type Models
Jankovic, D.; Küntz, M.; Van Mier, J.G.M.
2001-01-01
Modelling of fluid-flow and the resulting effects on shrinkage and microcracking by means of a combination of two lattice models are presented. For the moisture transport, a Lattice Gas Automaton (LGA) is adopted since it can effectively model moisture loss, whereas for cracking simulation a Lattice
Local lattice-gas model for immiscible fluids
International Nuclear Information System (INIS)
Chen, S.; Doolen, G.D.; Eggert, K.; Grunau, D.; Loh, E.Y.
1991-01-01
We present a lattice-gas model for two-dimensional immiscible fluid flows with surface tension that uses strictly local collision rules. Instead of using a local total color flux as Somers and Rem [Physica D 47, 39 (1991)], we use local colored holes to be the memory of particles of the same color. Interactions between walls and fluids are included that produce arbitrary contact angles
Observation of the Meissner effect in a lattice Higgs model
Damgaard, Poul H.; Heller, Urs M.
1988-01-01
The lattice-regularized U(1) Higgs model in an external electromagnetic field is studied by Monte Carlo techniques. In the Coulomb phase, magnetic flux can flow through uniformly. The Higgs phase splits into a region where magnetic flux can penetrate only in the form of vortices and a region where the magnetic flux is completely expelled, the relativistic analog of the Meissner effect in superconductivity. Evidence is presented for symmetry restoration in strong external fields.
Continuum symmetry restoration in lattice models with staggered fermions
International Nuclear Information System (INIS)
Morel, A.
1986-09-01
This talk is a report on results obtained by T. Jolicoeur, R. Lacaze, B. Petersson and the author: staggered fermions can be consistently interpreted as flavoured quarks in the continuum limit of asymptotically free theories on the lattice. This statement is supported by analytical results for the Gross-Neveu model at large N and for a QCD two point function, and by a numerical simulation of SU(2) quenched QCD
Hadron spectrum in quenched lattice QCD and quark potential models
International Nuclear Information System (INIS)
Iwasaki, Y.; Yoshie, T.
1989-01-01
We show that the quenched lattice QCD gives a hadron spectrum which remarkably agrees with that of quark potential models for quark mass m q ≥ m strange , even when one uses the standard one-plaquette gauge action. This is contrary to what is stated in the literature. We clarify the reason of the discrepancy, paying close attention to systematic errors in numerical calculations. (orig.)
A heterogeneous lattice gas model for simulating pedestrian evacuation
Guo, Xiwei; Chen, Jianqiao; Zheng, Yaochen; Wei, Junhong
2012-02-01
Based on the cellular automata method (CA model) and the mobile lattice gas model (MLG model), we have developed a heterogeneous lattice gas model for simulating pedestrian evacuation processes in an emergency. A local population density concept is introduced first. The update rule in the new model depends on the local population density and the exit crowded degree factor. The drift D, which is one of the key parameters influencing the evacuation process, is allowed to change according to the local population density of the pedestrians. Interactions including attraction, repulsion, and friction between every two pedestrians and those between a pedestrian and the building wall are described by a nonlinear function of the corresponding distance, and the repulsion forces increase sharply as the distances get small. A critical force of injury is introduced into the model, and its effects on the evacuation process are investigated. The model proposed has heterogeneous features as compared to the MLG model or the basic CA model. Numerical examples show that the model proposed can capture the basic features of pedestrian evacuation, such as clogging and arching phenomena.
Green function simulation of Hamiltonian lattice models with stochastic reconfiguration
International Nuclear Information System (INIS)
Beccaria, M.
2000-01-01
We apply a recently proposed Green function Monte Carlo procedure to the study of Hamiltonian lattice gauge theories. This class of algorithms computes quantum vacuum expectation values by averaging over a set of suitable weighted random walkers. By means of a procedure called stochastic reconfiguration the long standing problem of keeping fixed the walker population without a priori knowledge of the ground state is completely solved. In the U(1) 2 model, which we choose as our theoretical laboratory, we evaluate the mean plaquette and the vacuum energy per plaquette. We find good agreement with previous works using model-dependent guiding functions for the random walkers. (orig.)
Modelling viscoacoustic wave propagation with the lattice Boltzmann method.
Xia, Muming; Wang, Shucheng; Zhou, Hui; Shan, Xiaowen; Chen, Hanming; Li, Qingqing; Zhang, Qingchen
2017-08-31
In this paper, the lattice Boltzmann method (LBM) is employed to simulate wave propagation in viscous media. LBM is a kind of microscopic method for modelling waves through tracking the evolution states of a large number of discrete particles. By choosing different relaxation times in LBM experiments and using spectrum ratio method, we can reveal the relationship between the quality factor Q and the parameter τ in LBM. A two-dimensional (2D) homogeneous model and a two-layered model are tested in the numerical experiments, and the LBM results are compared against the reference solution of the viscoacoustic equations based on the Kelvin-Voigt model calculated by finite difference method (FDM). The wavefields and amplitude spectra obtained by LBM coincide with those by FDM, which demonstrates the capability of the LBM with one relaxation time. The new scheme is relatively simple and efficient to implement compared with the traditional lattice methods. In addition, through a mass of experiments, we find that the relaxation time of LBM has a quantitative relationship with Q. Such a novel scheme offers an alternative forward modelling kernel for seismic inversion and a new model to describe the underground media.
Lattice Boltzmann model for simulating immiscible two-phase flows
International Nuclear Information System (INIS)
Reis, T; Phillips, T N
2007-01-01
The lattice Boltzmann equation is often promoted as a numerical simulation tool that is particularly suitable for predicting the flow of complex fluids. This paper develops a two-dimensional 9-velocity (D2Q9) lattice Boltzmann model for immiscible binary fluids with variable viscosities and density ratio using a single relaxation time for each fluid. In the macroscopic limit, this model is shown to recover the Navier-Stokes equations for two-phase flows. This is achieved by constructing a two-phase component of the collision operator that induces the appropriate surface tension term in the macroscopic equations. A theoretical expression for surface tension is determined. The validity of this analysis is confirmed by comparing numerical and theoretical predictions of surface tension as a function of density. The model is also shown to predict Laplace's law for surface tension and Poiseuille flow of layered immiscible binary fluids. The spinodal decomposition of two fluids of equal density but different viscosity is then studied. At equilibrium, the system comprises one large low viscosity bubble enclosed by the more viscous fluid in agreement with theoretical arguments of Renardy and Joseph (1993 Fundamentals of Two-Fluid Dynamics (New York: Springer)). Two other simulations, namely the non-equilibrium rod rest and the coalescence of two bubbles, are performed to show that this model can be used to simulate two fluids with a large density ratio
The 1D Kondo lattice model at criticality
International Nuclear Information System (INIS)
Gulacsi, M.
1998-01-01
The transition from a ferromagnetic phase, to a disordered paramagnetic phase, which occurs in one-dimensional Kondo lattice models is described. The transition is the quantum order-disorder transition of the transverse-field Ising chain type, and reflects ferromagnetically ordered regions of localized spins being gradually destroyed as the coupling to the conduction electrons is reduced. For incommensurate conduction band fillings, the low-energy properties of the localized spins near the transition are dominated by anomalous ordered (disordered) regions of localized spins which survive into the ferromagnetic (paramagnetic) phase. (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)
Intersite electron correlations in a Hubbard model on inhomogeneous lattices
International Nuclear Information System (INIS)
Takemori, Nayuta; Koga, Akihisa; Hafermann, Hartmut
2016-01-01
We study intersite electron correlations in the half-filled Hubbard model on square lattices with periodic and open boundary conditions by means of a real-space dual fermion approach. By calculating renormalization factors, we clarify that nearest-neighbor intersite correlations already significantly reduce the critical interaction. The Mott transition occurs at U/t ∼ 6.4, where U is the interaction strength and t is the hopping integral. This value is consistent with quantum Monte Carlo results. It shows the importance of short-range intersite correlations, which are taken into account in the framework of the real-space dual fermion approach. (paper)
Lattice Boltzmann modeling an introduction for geoscientists and engineers
Sukop, Michael C
2005-01-01
Lattice Boltzmann models have a remarkable ability to simulate single- and multi-phase fluids and transport processes within them. A rich variety of behaviors, including higher Reynolds numbers flows, phase separation, evaporation, condensation, cavitation, buoyancy, and interactions with surfaces can readily be simulated. This book provides a basic introduction that emphasizes intuition and simplistic conceptualization of processes. It avoids the more difficult mathematics that underlies LB models. The model is viewed from a particle perspective where collisions, streaming, and particle-particle/particle-surface interactions constitute the entire conceptual framework. Beginners and those with more interest in model application than detailed mathematical foundations will find this a powerful "quick start" guide. Example simulations, exercises, and computer codes are included. Working code is provided on the Internet.
Eising, G.; Kooi, B. J.
2012-01-01
Growth and decay of clusters at temperatures below T-c have been studied for a two-dimensional Ising model for both square and triangular lattices using Monte Carlo (MC) simulations and the enumeration of lattice animals. For the lattice animals, all unique cluster configurations with their internal
Statistical mechanics of directed models of polymers in the square lattice
Rensburg, J V
2003-01-01
Directed square lattice models of polymers and vesicles have received considerable attention in the recent mathematical and physical sciences literature. These are idealized geometric directed lattice models introduced to study phase behaviour in polymers, and include Dyck paths, partially directed paths, directed trees and directed vesicles models. Directed models are closely related to models studied in the combinatorics literature (and are often exactly solvable). They are also simplified versions of a number of statistical mechanics models, including the self-avoiding walk, lattice animals and lattice vesicles. The exchange of approaches and ideas between statistical mechanics and combinatorics have considerably advanced the description and understanding of directed lattice models, and this will be explored in this review. The combinatorial nature of directed lattice path models makes a study using generating function approaches most natural. In contrast, the statistical mechanics approach would introduce...
Overview: Understanding nucleation phenomena from simulations of lattice gas models
International Nuclear Information System (INIS)
Binder, Kurt; Virnau, Peter
2016-01-01
Monte Carlo simulations of homogeneous and heterogeneous nucleation in Ising/lattice gas models are reviewed with an emphasis on the general insight gained on the mechanisms by which metastable states decay. Attention is paid to the proper distinction of particles that belong to a cluster (droplet), that may trigger a nucleation event, from particles in its environment, a problem crucial near the critical point. Well below the critical point, the lattice structure causes an anisotropy of the interface tension, and hence nonspherical droplet shapes result, making the treatment nontrivial even within the conventional classical theory of homogeneous nucleation. For temperatures below the roughening transition temperature facetted crystals rather than spherical droplets result. The possibility to find nucleation barriers from a thermodynamic analysis avoiding a cluster identification on the particle level is discussed, as well as the question of curvature corrections to the interfacial tension. For the interpretation of heterogeneous nucleation at planar walls, knowledge of contact angles and line tensions is desirable, and methods to extract these quantities from simulations will be mentioned. Finally, also the problem of nucleation near the stability limit of metastable states and the significance of the spinodal curve will be discussed, in the light of simulations of Ising models with medium range interactions.
Lattice model of ionic liquid confined by metal electrodes
Girotto, Matheus; Malossi, Rodrigo M.; dos Santos, Alexandre P.; Levin, Yan
2018-05-01
We study, using Monte Carlo simulations, the density profiles and differential capacitance of ionic liquids confined by metal electrodes. To compute the electrostatic energy, we use the recently developed approach based on periodic Green's functions. The method also allows us to easily calculate the induced charge on the electrodes permitting an efficient implementation of simulations in a constant electrostatic potential ensemble. To speed up the simulations further, we model the ionic liquid as a lattice Coulomb gas and precalculate the interaction potential between the ions. We show that the lattice model captures the transition between camel-shaped and bell-shaped capacitance curves—the latter characteristic of ionic liquids (strong coupling limit) and the former of electrolytes (weak coupling). We observe the appearance of a second peak in the differential capacitance at ≈0.5 V for 2:1 ionic liquids, as the packing fraction is increased. Finally, we show that ionic size asymmetry decreases substantially the capacitance maximum, when all other parameters are kept fixed.
Dynamic structure factor for liquid He4 and quantum lattice model
International Nuclear Information System (INIS)
Lee, M.H.
1975-01-01
It has been realized for some time now that the quantum lattice model (or the anisotropic Heisenberg antiferromagnetic model) is a useful model for studying the properties of quantum liquids especially near the lambda transition. The static critical values calculated from the quantum lattice model are in good agreement with the observed values. Furthermore, it was shown recently that there are collective modes in the quantum lattice model which are equivalent to the plasmons. Hence, it would seem to be interesting to study the dynamic structure factor for the quantum lattice model and to make a comparison with experiment. Work on the dynamic structure factor is reported here. (Auth.)
A Unified Theory of Non-Ideal Gas Lattice Boltzmann Models
Luo, Li-Shi
1998-01-01
A non-ideal gas lattice Boltzmann model is directly derived, in an a priori fashion, from the Enskog equation for dense gases. The model is rigorously obtained by a systematic procedure to discretize the Enskog equation (in the presence of an external force) in both phase space and time. The lattice Boltzmann model derived here is thermodynamically consistent and is free of the defects which exist in previous lattice Boltzmann models for non-ideal gases. The existing lattice Boltzmann models for non-ideal gases are analyzed and compared with the model derived here.
Towards quantum simulation of the Kondo-Lattice-Model
Energy Technology Data Exchange (ETDEWEB)
Kochanke, Andre
2017-04-25
Ultracold quantum gases of alkaline-earth-like metals are a versatile tool to investigate interacting many-body physics by realizing clean and controllable experimental model systems. Their intriguing properties range from energetically low-lying clock transitions, which allow for high-resolution spectroscopy, over meta-stable states, which can be regarded as a second species with orbital degree of freedom, to SU(N) symmetry, allowing novel magnetic phases. These open up new possibilities for quantum simulators. Using them in combination with optical lattices dissipative Fermi-Hubbard models and the Kondo-lattice-model can be realized, two promising examples for probing strongly correlated systems. This thesis presents an experimental apparatus for producing ultracold samples of fermionic {sup 173}Yb (N≤6). A new bicolor dipole trap was implemented with a final, average trap frequency of anti ω=36 Hz. Using optical, resonant pumping and an Optical-Stern-Gerlach scheme, the spin mixture can arbitrarily be changed from a six- to a one-component gas. Typically the degenerate Fermi gases consist of 87000 atoms at 17.5% T{sub F} (N=6) and of 47000 atoms at 19.4% T{sub F} (N=1). The lowest lying meta-stable state {sup 3}P{sub 0} (578 nm) is coherently controlled using a clock-laser setup with a linewidth of FWHM=1 Hz by means of Rabi oscillations or rapid adiabatic passage. By conducting spectroscopic measurements in a 3D magic lattice (759 nm) we demonstrate inter band transitions and observe the {sup 1}S{sub 0}<=>{sup 3}P{sub 0} excitation with a resolution of FWHM=50(2) Hz. Applying these techniques to a two-component spin mixture reveals a shift of the clock-transition caused by spin-exchange interaction between the orbital symmetric vertical stroke eg right angle {sup +} vertical stroke ↑↓ right angle {sup -} and the orbital antisymmetric vertical stroke eg right angle {sup -} vertical stroke ↑↓ right angle {sup +} state. Using the inelastic properties of
Molecular thermodynamics for cell biology as taught with boxes.
Mayorga, Luis S; López, María José; Becker, Wayne M
2012-01-01
Thermodynamic principles are basic to an understanding of the complex fluxes of energy and information required to keep cells alive. These microscopic machines are nonequilibrium systems at the micron scale that are maintained in pseudo-steady-state conditions by very sophisticated processes. Therefore, several nonstandard concepts need to be taught to rationalize why these very ordered systems proliferate actively all over our planet in seeming contradiction to the second law of thermodynamics. We propose a model consisting of boxes with different shapes that contain small balls that are in constant motion due to a stream of air blowing from below. This is a simple macroscopic system that can be easily visualized by students and that can be understood as mimicking the behavior of a set of molecules exchanging energy. With such boxes, the basic concepts of entropy, enthalpy, and free energy can be taught while reinforcing a molecular understanding of the concepts and stressing the stochastic nature of the thermodynamic laws. In addition, time-related concepts, such as reaction rates and activation energy, can be readily visualized. Moreover, the boxes provide an intuitive way to introduce the role in cellular organization of "information" and Maxwell's demons operating under nonequilibrium conditions.
Molecular Thermodynamics for Cell Biology as Taught with Boxes
Mayorga, Luis S.; López, María José; Becker, Wayne M.
2012-01-01
Thermodynamic principles are basic to an understanding of the complex fluxes of energy and information required to keep cells alive. These microscopic machines are nonequilibrium systems at the micron scale that are maintained in pseudo-steady-state conditions by very sophisticated processes. Therefore, several nonstandard concepts need to be taught to rationalize why these very ordered systems proliferate actively all over our planet in seeming contradiction to the second law of thermodynamics. We propose a model consisting of boxes with different shapes that contain small balls that are in constant motion due to a stream of air blowing from below. This is a simple macroscopic system that can be easily visualized by students and that can be understood as mimicking the behavior of a set of molecules exchanging energy. With such boxes, the basic concepts of entropy, enthalpy, and free energy can be taught while reinforcing a molecular understanding of the concepts and stressing the stochastic nature of the thermodynamic laws. In addition, time-related concepts, such as reaction rates and activation energy, can be readily visualized. Moreover, the boxes provide an intuitive way to introduce the role in cellular organization of “information” and Maxwell's demons operating under nonequilibrium conditions. PMID:22383615
Slow dynamics in translation-invariant quantum lattice models
Michailidis, Alexios A.; Žnidarič, Marko; Medvedyeva, Mariya; Abanin, Dmitry A.; Prosen, Tomaž; Papić, Z.
2018-03-01
Many-body quantum systems typically display fast dynamics and ballistic spreading of information. Here we address the open problem of how slow the dynamics can be after a generic breaking of integrability by local interactions. We develop a method based on degenerate perturbation theory that reveals slow dynamical regimes and delocalization processes in general translation invariant models, along with accurate estimates of their delocalization time scales. Our results shed light on the fundamental questions of the robustness of quantum integrable systems and the possibility of many-body localization without disorder. As an example, we construct a large class of one-dimensional lattice models where, despite the absence of asymptotic localization, the transient dynamics is exceptionally slow, i.e., the dynamics is indistinguishable from that of many-body localized systems for the system sizes and time scales accessible in experiments and numerical simulations.
A lattice Boltzmann model for the Burgers-Fisher equation.
Zhang, Jianying; Yan, Guangwu
2010-06-01
A lattice Boltzmann model is developed for the one- and two-dimensional Burgers-Fisher equation based on the method of the higher-order moment of equilibrium distribution functions and a series of partial differential equations in different time scales. In order to obtain the two-dimensional Burgers-Fisher equation, vector sigma(j) has been used. And in order to overcome the drawbacks of "error rebound," a new assumption of additional distribution is presented, where two additional terms, in first order and second order separately, are used. Comparisons with the results obtained by other methods reveal that the numerical solutions obtained by the proposed method converge to exact solutions. The model under new assumption gives better results than that with second order assumption. (c) 2010 American Institute of Physics.
Dimers and the Critical Ising Model on lattices of genus >1
International Nuclear Information System (INIS)
Costa-Santos, Ruben; McCoy, B.M.
2002-01-01
We study the partition function of both Close-Packed Dimers and the Critical Ising Model on a square lattice embedded on a genus two surface. Using numerical and analytical methods we show that the determinants of the Kasteleyn adjacency matrices have a dependence on the boundary conditions that, for large lattice size, can be expressed in terms of genus two theta functions. The period matrix characterizing the continuum limit of the lattice is computed using a discrete holomorphic structure. These results relate in a direct way the lattice combinatorics with conformal field theory, providing new insight to the lattice regularization of conformal field theories on higher genus Riemann surfaces
Stochastic lattice model of synaptic membrane protein domains.
Li, Yiwei; Kahraman, Osman; Haselwandter, Christoph A
2017-05-01
Neurotransmitter receptor molecules, concentrated in synaptic membrane domains along with scaffolds and other kinds of proteins, are crucial for signal transmission across chemical synapses. In common with other membrane protein domains, synaptic domains are characterized by low protein copy numbers and protein crowding, with rapid stochastic turnover of individual molecules. We study here in detail a stochastic lattice model of the receptor-scaffold reaction-diffusion dynamics at synaptic domains that was found previously to capture, at the mean-field level, the self-assembly, stability, and characteristic size of synaptic domains observed in experiments. We show that our stochastic lattice model yields quantitative agreement with mean-field models of nonlinear diffusion in crowded membranes. Through a combination of analytic and numerical solutions of the master equation governing the reaction dynamics at synaptic domains, together with kinetic Monte Carlo simulations, we find substantial discrepancies between mean-field and stochastic models for the reaction dynamics at synaptic domains. Based on the reaction and diffusion properties of synaptic receptors and scaffolds suggested by previous experiments and mean-field calculations, we show that the stochastic reaction-diffusion dynamics of synaptic receptors and scaffolds provide a simple physical mechanism for collective fluctuations in synaptic domains, the molecular turnover observed at synaptic domains, key features of the observed single-molecule trajectories, and spatial heterogeneity in the effective rates at which receptors and scaffolds are recycled at the cell membrane. Our work sheds light on the physical mechanisms and principles linking the collective properties of membrane protein domains to the stochastic dynamics that rule their molecular components.
Entropy, free energy and phase transitions in the lattice Lotka-Volterra model
International Nuclear Information System (INIS)
Chichigina, O. A.; Tsekouras, G. A.; Provata, A.
2006-01-01
A thermodynamic approach is developed for reactive dynamic models restricted to substrates of arbitrary dimensions, including fractal substrates. The thermodynamic formalism is successfully applied to the lattice Lotka-Volterra (LLV) model of autocatalytic reactions on various lattice substrates. Different regimes of reactions described as phases, and phase transitions, are obtained using this approach. The predictions of thermodynamic theory confirm extensive numerical kinetic Monte Carlo simulations on square and fractal lattices. Extensions of the formalism to multispecies LLV models are also presented
Forcing scheme in pseudopotential lattice Boltzmann model for multiphase flows.
Li, Q; Luo, K H; Li, X J
2012-07-01
The pseudopotential lattice Boltzmann (LB) model is a widely used multiphase model in the LB community. In this model, an interaction force, which is usually implemented via a forcing scheme, is employed to mimic the molecular interactions that cause phase segregation. The forcing scheme is therefore expected to play an important role in the pseudoepotential LB model. In this paper, we aim to address some key issues about forcing schemes in the pseudopotential LB model. First, theoretical and numerical analyses will be made for Shan-Chen's forcing scheme [Shan and Chen, Phys. Rev. E 47, 1815 (1993)] and the exact-difference-method forcing scheme [Kupershtokh et al., Comput. Math. Appl. 58, 965 (2009)]. The nature of these two schemes and their recovered macroscopic equations will be shown. Second, through a theoretical analysis, we will reveal the physics behind the phenomenon that different forcing schemes exhibit different performances in the pseudopotential LB model. Moreover, based on the analysis, we will present an improved forcing scheme and numerically demonstrate that the improved scheme can be treated as an alternative approach to achieving thermodynamic consistency in the pseudopotential LB model.
Exact diagonalization of quantum lattice models on coprocessors
Siro, T.; Harju, A.
2016-10-01
We implement the Lanczos algorithm on an Intel Xeon Phi coprocessor and compare its performance to a multi-core Intel Xeon CPU and an NVIDIA graphics processor. The Xeon and the Xeon Phi are parallelized with OpenMP and the graphics processor is programmed with CUDA. The performance is evaluated by measuring the execution time of a single step in the Lanczos algorithm. We study two quantum lattice models with different particle numbers, and conclude that for small systems, the multi-core CPU is the fastest platform, while for large systems, the graphics processor is the clear winner, reaching speedups of up to 7.6 compared to the CPU. The Xeon Phi outperforms the CPU with sufficiently large particle number, reaching a speedup of 2.5.
Lattice models of directed and semiflexible polymers in anisotropic environment
International Nuclear Information System (INIS)
Haydukivska, K; Blavatska, V
2015-01-01
We study the conformational properties of polymers in presence of extended columnar defects of parallel orientation. Two classes of macromolecules are considered: the so-called partially directed polymers with preferred orientation along direction of the external stretching field and semiflexible polymers. We are working within the frames of lattice models: partially directed self-avoiding walks (PDSAWs) and biased self-avoiding walks (BSAWs). Our numerical analysis of PDSAWs reveals, that competition between the stretching field and anisotropy caused by presence of extended defects leads to existing of three characteristic length scales in the system. At each fixed concentration of disorder we found a transition point, where the influence of extended defects is exactly counterbalanced by the stretching field. Numerical simulations of BSAWs in anisotropic environment reveal an increase of polymer stiffness. In particular, the persistence length of semiflexible polymers increases in presence of disorder. (paper)
Lattice Boltzmann model for melting with natural convection
International Nuclear Information System (INIS)
Huber, Christian; Parmigiani, Andrea; Chopard, Bastien; Manga, Michael; Bachmann, Olivier
2008-01-01
We develop a lattice Boltzmann method to couple thermal convection and pure-substance melting. The transition from conduction-dominated heat transfer to fully-developed convection is analyzed and scaling laws and previous numerical results are reproduced by our numerical method. We also investigate the limit in which thermal inertia (high Stefan number) cannot be neglected. We use our results to extend the scaling relations obtained at low Stefan number and establish the correlation between the melting front propagation and the Stefan number for fully-developed convection. We conclude by showing that the model presented here is particularly well-suited to study convection melting in geometrically complex media with many applications in geosciences
Multiscale Modeling of Point and Line Defects in Cubic Lattices
National Research Council Canada - National Science Library
Chung, P. W; Clayton, J. D
2007-01-01
.... This multiscale theory explicitly captures heterogeneity in microscopic atomic motion in crystalline materials, attributed, for example, to the presence of various point and line lattice defects...
Implementing the lattice Boltzmann model on commodity graphics hardware
International Nuclear Information System (INIS)
Kaufman, Arie; Fan, Zhe; Petkov, Kaloian
2009-01-01
Modern graphics processing units (GPUs) can perform general-purpose computations in addition to the native specialized graphics operations. Due to the highly parallel nature of graphics processing, the GPU has evolved into a many-core coprocessor that supports high data parallelism. Its performance has been growing at a rate of squared Moore's law, and its peak floating point performance exceeds that of the CPU by an order of magnitude. Therefore, it is a viable platform for time-sensitive and computationally intensive applications. The lattice Boltzmann model (LBM) computations are carried out via linear operations at discrete lattice sites, which can be implemented efficiently using a GPU-based architecture. Our simulations produce results comparable to the CPU version while improving performance by an order of magnitude. We have demonstrated that the GPU is well suited for interactive simulations in many applications, including simulating fire, smoke, lightweight objects in wind, jellyfish swimming in water, and heat shimmering and mirage (using the hybrid thermal LBM). We further advocate the use of a GPU cluster for large scale LBM simulations and for high performance computing. The Stony Brook Visual Computing Cluster has been the platform for several applications, including simulations of real-time plume dispersion in complex urban environments and thermal fluid dynamics in a pressurized water reactor. Major GPU vendors have been targeting the high performance computing market with GPU hardware implementations. Software toolkits such as NVIDIA CUDA provide a convenient development platform that abstracts the GPU and allows access to its underlying stream computing architecture. However, software programming for a GPU cluster remains a challenging task. We have therefore developed the Zippy framework to simplify GPU cluster programming. Zippy is based on global arrays combined with the stream programming model and it hides the low-level details of the
Multiple-relaxation-time lattice Boltzmann model for compressible fluids
International Nuclear Information System (INIS)
Chen Feng; Xu Aiguo; Zhang Guangcai; Li Yingjun
2011-01-01
We present an energy-conserving multiple-relaxation-time finite difference lattice Boltzmann model for compressible flows. The collision step is first calculated in the moment space and then mapped back to the velocity space. The moment space and corresponding transformation matrix are constructed according to the group representation theory. Equilibria of the nonconserved moments are chosen according to the need of recovering compressible Navier-Stokes equations through the Chapman-Enskog expansion. Numerical experiments showed that compressible flows with strong shocks can be well simulated by the present model. The new model works for both low and high speeds compressible flows. It contains more physical information and has better numerical stability and accuracy than its single-relaxation-time version. - Highlights: → We present an energy-conserving MRT finite-difference LB model. → The moment space is constructed according to the group representation theory. → The new model works for both low and high speeds compressible flows. → It has better numerical stability and wider applicable range than its SRT version.
International Nuclear Information System (INIS)
Meng, Fanzhong; Schwarze, Holger; Vorpahl, Fabian; Strobel, Michael
2014-01-01
Since the 1970s several research activities had been carried out on developing aerodynamic models for Vertical Axis Wind Turbines (VAWTs). In order to design large VAWTs of MW scale, more accurate aerodynamic calculation is required to predict their aero-elastic behaviours. In this paper, a 3D free wake vortex lattice model for VAWTs is developed, verified and validated. Comparisons to the experimental results show that the 3D free wake vortex lattice model developed is capable of making an accurate prediction of the general performance and the instantaneous aerodynamic forces on the blades. The comparison between momentum method and the vortex lattice model shows that free wake vortex models are needed for detailed loads calculation and for calculating highly loaded rotors
Classical Logic and Quantum Logic with Multiple and Common Lattice Models
Directory of Open Access Journals (Sweden)
Mladen Pavičić
2016-01-01
Full Text Available We consider a proper propositional quantum logic and show that it has multiple disjoint lattice models, only one of which is an orthomodular lattice (algebra underlying Hilbert (quantum space. We give an equivalent proof for the classical logic which turns out to have disjoint distributive and nondistributive ortholattices. In particular, we prove that both classical logic and quantum logic are sound and complete with respect to each of these lattices. We also show that there is one common nonorthomodular lattice that is a model of both quantum and classical logic. In technical terms, that enables us to run the same classical logic on both a digital (standard, two-subset, 0-1-bit computer and a nondigital (say, a six-subset computer (with appropriate chips and circuits. With quantum logic, the same six-element common lattice can serve us as a benchmark for an efficient evaluation of equations of bigger lattice models or theorems of the logic.
Application to supersymmetric models of Dirac-kaehler formalism on the lattice
International Nuclear Information System (INIS)
Zimerman, A.H.
1987-01-01
Using Dirac-Kaehler techniques we formulate some supersymmetric models on the lattice. Specifically we consider the Wess-Zumino model with N=2 in two dimensions which is formulated on a space lattice in its Hamiltonian version (continuous time) as well as on the space-time lattice in its Lagrangean version (euclidean space). On the space lattice (Hamiltonian formulation) we study also the supersymmetric Yanh-Mills model with N=4 in four dimensions. After the introduction of lattice covariant derivatives for fields in the adjoint representation of a compact group we write down some new relations which we have obtained and which constitute generalizations on the lattice of those which are known in the continuous case. (author) [pt
Stable lattice Boltzmann model for Maxwell equations in media
Hauser, A.; Verhey, J. L.
2017-12-01
The present work shows a method for stable simulations via the lattice Boltzmann (LB) model for electromagnetic waves (EM) transiting homogeneous media. LB models for such media were already presented in the literature, but they suffer from numerical instability when the media transitions are sharp. We use one of these models in the limit of pure vacuum derived from Liu and Yan [Appl. Math. Model. 38, 1710 (2014), 10.1016/j.apm.2013.09.009] and apply an extension that treats the effects of polarization and magnetization separately. We show simulations of simple examples in which EM waves travel into media to quantify error scaling, stability, accuracy, and time scaling. For conductive media, we use the Strang splitting and check the simulations accuracy at the example of the skin effect. Like pure EM propagation, the error for the static limits, which are constructed with a current density added in a first-order scheme, can be less than 1 % . The presented method is an easily implemented alternative for the stabilization of simulation for EM waves propagating in spatially complex structured media properties and arbitrary transitions.
A Lattice Model for Bidirectional Pedestrian Flow on Gradient Road
International Nuclear Information System (INIS)
Ge Hong-Xia; Cheng Rong-Jun; Lo Siu-Ming
2014-01-01
Ramps and sloping roads appear everywhere in the built environment. It is obvious that the movement pattern of people in the sloping path may be different as compared with the pattern on level roads. Previously, most of the studies, especially the mathematical and simulation models, on pedestrian movement consider the flow at level routes. This study proposes a new lattice model for bidirectional pedestrian flow on gradient road. The stability condition is obtained by using linear stability theory. The nonlinear analysis method is employed to derive the modified Korteweg-de Vries (mKdV) equation, and the space of pedestrian flow is divided into three regions: the stable region, the metastable region, and the unstable region respectively. Furthermore, the time-dependent Ginzburg—Landan (TDGL) equation is deduced and solved through the reductive perturbation method. Finally, we present detailed results obtained from the model, and it is found that the stability of the model is enhanced in uphill situation while reduced in downhill situation with increasing slope. (general)
Axisymmetric Lattice Boltzmann Model of Droplet Impact on Solid Surfaces
Dalgamoni, Hussein; Yong, Xin
2017-11-01
Droplet impact is a ubiquitous fluid phenomena encountered in scientific and engineering applications such as ink-jet printing, coating, electronics manufacturing, and many others. It is of great technological importance to understand the detailed dynamics of drop impact on various surfaces. The lattice Boltzmann method (LBM) emerges as an efficient method for modeling complex fluid systems involving rapidly evolving fluid-fluid and fluid-solid interfaces with complex geometries. In this work, we model droplet impact on flat solid substrates with well-defined wetting behavior using a two-phase axisymmetric LBM with high density and viscosity contrasts. We extend the two-dimensional Lee and Liu model to capture axisymmetric effect in the normal impact. First we compare the 2D axisymmetric results with the 2D and 3D results reported by Lee and Liu to probe the effect of axisymmetric terms. Then, we explore the effects of Weber number, Ohnesorge number, and droplet-surface equilibrium contact angle on the impact. The dynamic contact angle and spreading factor of the droplet during impact are investigated to qualitatively characterize the impact dynamics.
On the characterization and software implementation of general protein lattice models.
Directory of Open Access Journals (Sweden)
Alessio Bechini
Full Text Available models of proteins have been widely used as a practical means to computationally investigate general properties of the system. In lattice models any sterically feasible conformation is represented as a self-avoiding walk on a lattice, and residue types are limited in number. So far, only two- or three-dimensional lattices have been used. The inspection of the neighborhood of alpha carbons in the core of real proteins reveals that also lattices with higher coordination numbers, possibly in higher dimensional spaces, can be adopted. In this paper, a new general parametric lattice model for simplified protein conformations is proposed and investigated. It is shown how the supporting software can be consistently designed to let algorithms that operate on protein structures be implemented in a lattice-agnostic way. The necessary theoretical foundations are developed and organically presented, pinpointing the role of the concept of main directions in lattice-agnostic model handling. Subsequently, the model features across dimensions and lattice types are explored in tests performed on benchmark protein sequences, using a Python implementation. Simulations give insights on the use of square and triangular lattices in a range of dimensions. The trend of potential minimum for sequences of different lengths, varying the lattice dimension, is uncovered. Moreover, an extensive quantitative characterization of the usage of the so-called "move types" is reported for the first time. The proposed general framework for the development of lattice models is simple yet complete, and an object-oriented architecture can be proficiently employed for the supporting software, by designing ad-hoc classes. The proposed framework represents a new general viewpoint that potentially subsumes a number of solutions previously studied. The adoption of the described model pushes to look at protein structure issues from a more general and essential perspective, making
Lattice Boltzmann heat transfer model for permeable voxels
Pereira, Gerald G.; Wu, Bisheng; Ahmed, Shakil
2017-12-01
We develop a gray-scale lattice Boltzmann (LB) model to study fluid flow combined with heat transfer for flow through porous media where voxels may be partially solid (or void). Heat transfer in rocks may lead to deformation, which in turn can modulate the fluid flow and so has significant contribution to rock permeability. The LB temperature field is compared to a finite difference solution of the continuum partial differential equations for fluid flow in a channel. Excellent quantitative agreement is found for both Poiseuille channel flow and Brinkman flow. The LB model is then applied to sample porous media such as packed beds and also more realistic sandstone rock sample, and both the convective and diffusive regimes are recovered when varying the thermal diffusivity. It is found that while the rock permeability can be comparatively small (order milli-Darcy), the temperature field can show significant variation depending on the thermal convection of the fluid. This LB method has significant advantages over other numerical methods such as finite and boundary element methods in dealing with coupled fluid flow and heat transfer in rocks which have irregular and nonsmooth pore spaces.
Lattice model for influenza spreading with spontaneous behavioral changes.
Fierro, Annalisa; Liccardo, Antonella
2013-01-01
Individual behavioral response to the spreading of an epidemic plays a crucial role in the progression of the epidemic itself. The risk perception induces individuals to adopt a protective behavior, as for instance reducing their social contacts, adopting more restrictive hygienic measures or undergoing prophylaxis procedures. In this paper, starting with a previously developed lattice-gas SIR model, we construct a coupled behavior-disease model for influenza spreading with spontaneous behavioral changes. The focus is on self-initiated behavioral changes that alter the susceptibility to the disease, without altering the contact patterns among individuals. Three different mechanisms of awareness spreading are analyzed: the local spreading due to the presence in the neighborhood of infective individuals; the global spreading due to the news published by the mass media and to educational campaigns implemented at institutional level; the local spreading occurring through the "thought contagion" among aware and unaware individuals. The peculiarity of the present approach is that the awareness spreading model is calibrated on available data on awareness and concern of the population about the risk of contagion. In particular, the model is validated against the A(H1N1) epidemic outbreak in Italy during the 2009/2010 season, by making use of the awareness data gathered by the behavioral risk factor surveillance system (PASSI). We find that, increasing the accordance between the simulated awareness spreading and the PASSI data on risk perception, the agreement between simulated and experimental epidemiological data improves as well. Furthermore, we show that, within our model, the primary mechanism to reproduce a realistic evolution of the awareness during an epidemic, is the one due to globally available information. This result highlights how crucial is the role of mass media and educational campaigns in influencing the epidemic spreading of infectious diseases.
Lattice model for influenza spreading with spontaneous behavioral changes.
Directory of Open Access Journals (Sweden)
Annalisa Fierro
Full Text Available Individual behavioral response to the spreading of an epidemic plays a crucial role in the progression of the epidemic itself. The risk perception induces individuals to adopt a protective behavior, as for instance reducing their social contacts, adopting more restrictive hygienic measures or undergoing prophylaxis procedures. In this paper, starting with a previously developed lattice-gas SIR model, we construct a coupled behavior-disease model for influenza spreading with spontaneous behavioral changes. The focus is on self-initiated behavioral changes that alter the susceptibility to the disease, without altering the contact patterns among individuals. Three different mechanisms of awareness spreading are analyzed: the local spreading due to the presence in the neighborhood of infective individuals; the global spreading due to the news published by the mass media and to educational campaigns implemented at institutional level; the local spreading occurring through the "thought contagion" among aware and unaware individuals. The peculiarity of the present approach is that the awareness spreading model is calibrated on available data on awareness and concern of the population about the risk of contagion. In particular, the model is validated against the A(H1N1 epidemic outbreak in Italy during the 2009/2010 season, by making use of the awareness data gathered by the behavioral risk factor surveillance system (PASSI. We find that, increasing the accordance between the simulated awareness spreading and the PASSI data on risk perception, the agreement between simulated and experimental epidemiological data improves as well. Furthermore, we show that, within our model, the primary mechanism to reproduce a realistic evolution of the awareness during an epidemic, is the one due to globally available information. This result highlights how crucial is the role of mass media and educational campaigns in influencing the epidemic spreading of infectious
Polar-coordinate lattice Boltzmann modeling of compressible flows
Lin, Chuandong; Xu, Aiguo; Zhang, Guangcai; Li, Yingjun; Succi, Sauro
2014-01-01
We present a polar coordinate lattice Boltzmann kinetic model for compressible flows. A method to recover the continuum distribution function from the discrete distribution function is indicated. Within the model, a hybrid scheme being similar to, but different from, the operator splitting is proposed. The temporal evolution is calculated analytically, and the convection term is solved via a modified Warming-Beam (MWB) scheme. Within the MWB scheme a suitable switch function is introduced. The current model works not only for subsonic flows but also for supersonic flows. It is validated and verified via the following well-known benchmark tests: (i) the rotational flow, (ii) the stable shock tube problem, (iii) the Richtmyer-Meshkov (RM) instability, and (iv) the Kelvin-Helmholtz instability. As an original application, we studied the nonequilibrium characteristics of the system around three kinds of interfaces, the shock wave, the rarefaction wave, and the material interface, for two specific cases. In one of the two cases, the material interface is initially perturbed, and consequently the RM instability occurs. It is found that the macroscopic effects due to deviating from thermodynamic equilibrium around the material interface differ significantly from those around the mechanical interfaces. The initial perturbation at the material interface enhances the coupling of molecular motions in different degrees of freedom. The amplitude of deviation from thermodynamic equilibrium around the shock wave is much higher than those around the rarefaction wave and material interface. By comparing each component of the high-order moments and its value in equilibrium, we can draw qualitatively the main behavior of the actual distribution function. These results deepen our understanding of the mechanical and material interfaces from a more fundamental level, which is indicative for constructing macroscopic models and other kinds of kinetic models.
Standard model and chiral gauge theories on the lattice
International Nuclear Information System (INIS)
Smit, J.
1990-01-01
A review is given of developments in lattice formulations of chiral gauge theories. There is now evidence that the unwanted fermion doublers can be decoupled satisfactorily by giving them masses of the order of the cutoff. (orig.)
Stability of void lattices under irradiation: a kinetic model
International Nuclear Information System (INIS)
Benoist, P.; Martin, G.
1975-01-01
Voids are imbedded in a homogeneous medium where point defects are uniformly created and annihilated. As shown by a perturbation calculation, the proportion of the defects which are lost on the cavities goes through a maximum, when the voids are arranged on a translation lattice. If a void is displaced from its lattice site, its growth rate becomes anisotropic and is larger in the direction of the vacant site. The relative efficiency of BCC versus FCC void lattices for the capture of point defects is shown to depend on the relaxation length of the point defects in the surrounding medium. It is shown that the rate of energy dissipation in the crystal under irradiation is maximum when the voids are ordered on the appropriate lattice
Stability of void lattices under irradiation: a kinetic model
International Nuclear Information System (INIS)
Benoist, P.; Martin, G.
1975-01-01
Voids are imbedded in a homogeneous medium where point defects are uniformly created and annihilated. As shown by a perturbation calculation, the proportion of the defects which are lost on the cavities goes through a maximum, when the voids are arranged on a translation lattice. If a void is displaced from its lattice site, its growth the rate becomes anisotropic and is larger in the direction of the vacant site. The relative efficiency of BCC versus FCC void lattices for the capture of point defects is shown to depend on the relaxation length of the point defects in the surrounding medium. It is shown that the rate of energy dissipation in the crystal under irradiation is maximum when the voids are ordered on the appropriate lattice [fr
Superconductivity in the Penson-Kolb Model on a Triangular Lattice
Ptok, A.; Mierzejewski, M.
2008-07-01
We investigate properties of the two-dimensional Penson-Kolb model with repulsive pair hopping interaction. In the case of a bipartite square lattice this interaction may lead to the η-type pairing, when the phase of superconducting order parameter changes from one lattice site to the neighboring one. We show that this interaction may be responsible for the onset of superconductivity also for a triangular lattice. We discuss the spatial dependence of the superconducting order parameter and demonstrate that the total momentum of the paired electrons is determined by the lattice geometry.
A new electron gas model for lattice vibrations in metals I : development of the model
International Nuclear Information System (INIS)
Ramamurthy, V.; Neelkandan, K.
1978-01-01
The theoretical study of the lattice dynamics of metals is generally based on either the phenomenological force constant method or the pseudopotential method. However, it has been found that all the existing phenomenological models are inconsistent. Hence a new model based on the deformation potential approximation has been developed. By comparing this model with the existing models, its salient features and limitations are discussed. (author)
Grid refinement model in lattice Boltzmann method for stream function-vorticity formulations
Energy Technology Data Exchange (ETDEWEB)
Shin, Myung Seob [Dept. of Mechanical Engineering, Dongyang Mirae University, Seoul (Korea, Republic of)
2015-03-15
In this study, we present a grid refinement model in the lattice Boltzmann method (LBM) for two-dimensional incompressible fluid flow. That is, the model combines the desirable features of the lattice Boltzmann method and stream function-vorticity formulations. In order to obtain an accurate result, very fine grid (or lattice) is required near the solid boundary. Therefore, the grid refinement model is used in the lattice Boltzmann method for stream function-vorticity formulation. This approach is more efficient in that it can obtain the same accurate solution as that in single-block approach even if few lattices are used for computation. In order to validate the grid refinement approach for the stream function-vorticity formulation, the numerical simulations of lid-driven cavity flows were performed and good results were obtained.
International Nuclear Information System (INIS)
Ranft, J.; Schiller, A.
1984-01-01
Lattice versions with restricted suppersymmetry of simple (1+1)-dimensional supersymmetric models are numerically studied using a local hamiltonian Monte Carlo method. The pattern of supersymmetry breaking closely follows the expectations of Bartels and Bronzan obtain in an alternative lattice formulation. (orig.)
Wave Propagation in Finite Element and Mass-Spring-Dashpot Lattice Models
National Research Council Canada - National Science Library
Holt-Phoenix, Marianne S
2006-01-01
...), and a mass-spring-dashpot lattice model (MSDLM) are investigated. Specifically, the error in the ultrasonic phase speed with variations in Poisson's ratio and angle of incidence is evaluated in each model of an isotropic elastic solid...
Z2 monopoles in the standard SU(2) lattice gauge theory model
International Nuclear Information System (INIS)
Mack, G.; Petkova, V.B.
1979-04-01
The standard SU(2) lattice gauge theory model without fermions may be considered as a Z 2 model with monopoles and fluctuating coupling constants. At low temperatures β -1 (= small bare coupling constant) the monopoles are confined. (orig.) [de
International Nuclear Information System (INIS)
Meddahi, M.; Bengtsson, J.
1993-05-01
We have studied change of expected performance of the Advanced Light Source storage ring at LBL for the (design) nominal and maximum energy of 1.5 and 1.9 GeV respectively. Furthermore, we have also studied a possible increase to 2.3 GeV by modeling the change of dynamical aperture caused by saturation of the magnets. Independently, we have also modeled the beam's trajectory at injection. Comparison with bpm data from early storage ring commissioning led to the diagnosis of a major lattice error due to a short in a quadrupole, which was rectified leading to stored beam of 60 turns
Exact lattice supersymmetry: The two-dimensional N=2 Wess-Zumino model
International Nuclear Information System (INIS)
Catterall, Simon; Karamov, Sergey
2002-01-01
We study the two-dimensional Wess-Zumino model with extended N=2 supersymmetry on the lattice. The lattice prescription we choose has the merit of preserving exactly a single supersymmetric invariance at finite lattice spacing a. Furthermore, we construct three other transformations of the lattice fields under which the variation of the lattice action vanishes to O(ga 2 ) where g is a typical interaction coupling. These four transformations correspond to the two Majorana supercharges of the continuum theory. We also derive lattice Ward identities corresponding to these exact and approximate symmetries. We use dynamical fermion simulations to check the equality of the mass gaps in the boson and fermion sectors and to check the lattice Ward identities. At least for weak coupling we see no problems associated with a lack of reflection positivity in the lattice action and find good agreement with theory. At strong coupling we provide evidence that problems associated with a lack of reflection positivity are evaded for small enough lattice spacing
Visualization of protein folding funnels in lattice models.
Directory of Open Access Journals (Sweden)
Antonio B Oliveira
Full Text Available Protein folding occurs in a very high dimensional phase space with an exponentially large number of states, and according to the energy landscape theory it exhibits a topology resembling a funnel. In this statistical approach, the folding mechanism is unveiled by describing the local minima in an effective one-dimensional representation. Other approaches based on potential energy landscapes address the hierarchical structure of local energy minima through disconnectivity graphs. In this paper, we introduce a metric to describe the distance between any two conformations, which also allows us to go beyond the one-dimensional representation and visualize the folding funnel in 2D and 3D. In this way it is possible to assess the folding process in detail, e.g., by identifying the connectivity between conformations and establishing the paths to reach the native state, in addition to regions where trapping may occur. Unlike the disconnectivity maps method, which is based on the kinetic connections between states, our methodology is based on structural similarities inferred from the new metric. The method was developed in a 27-mer protein lattice model, folded into a 3×3×3 cube. Five sequences were studied and distinct funnels were generated in an analysis restricted to conformations from the transition-state to the native configuration. Consistent with the expected results from the energy landscape theory, folding routes can be visualized to probe different regions of the phase space, as well as determine the difficulty in folding of the distinct sequences. Changes in the landscape due to mutations were visualized, with the comparison between wild and mutated local minima in a single map, which serves to identify different trapping regions. The extension of this approach to more realistic models and its use in combination with other approaches are discussed.
Discrete-to-continuum modelling of weakly interacting incommensurate two-dimensional lattices.
Español, Malena I; Golovaty, Dmitry; Wilber, J Patrick
2018-01-01
In this paper, we derive a continuum variational model for a two-dimensional deformable lattice of atoms interacting with a two-dimensional rigid lattice. The starting point is a discrete atomistic model for the two lattices which are assumed to have slightly different lattice parameters and, possibly, a small relative rotation. This is a prototypical example of a three-dimensional system consisting of a graphene sheet suspended over a substrate. We use a discrete-to-continuum procedure to obtain the continuum model which recovers both qualitatively and quantitatively the behaviour observed in the corresponding discrete model. The continuum model predicts that the deformable lattice develops a network of domain walls characterized by large shearing, stretching and bending deformation that accommodates the misalignment and/or mismatch between the deformable and rigid lattices. Two integer-valued parameters, which can be identified with the components of a Burgers vector, describe the mismatch between the lattices and determine the geometry and the details of the deformation associated with the domain walls.
Magnetic fluctuations in the quantized vacuum of the Georgi-Glashow model on the lattice
International Nuclear Information System (INIS)
Mitryushkin, V.K.; Zadorozhnyj, A.M.
1987-01-01
Influence of (electro)magnetic fluctuations on the phase structure of the 4D-Georgi-Glashow model on the lattice. The distributions of (electro)magnetic fluxes and different correlations were measured using the Monte-Carlo method
International Nuclear Information System (INIS)
Gray S. Chang
2005-01-01
The currently being developed advanced High Temperature gas-cooled Reactors (HTR) is able to achieve a simplification of safety through reliance on innovative features and passive systems. One of the innovative features in these HTRs is reliance on ceramic-coated fuel particles to retain the fission products even under extreme accident conditions. Traditionally, the effect of the random fuel kernel distribution in the fuel pebble/block is addressed through the use of the Dancoff correction factor in the resonance treatment. However, the Dancoff correction factor is a function of burnup and fuel kernel packing factor, which requires that the Dancoff correction factor be updated during Equilibrium Fuel Cycle (EqFC) analysis. An advanced KbK-sph model and whole pebble super lattice model (PSLM), which can address and update the burnup dependent Dancoff effect during the EqFC analysis. The pebble homogeneous lattice model (HLM) is verified by the burnup characteristics with the double-heterogeneous KbK-sph lattice model results. This study summarizes and compares the KbK-sph lattice model and HLM burnup analyzed results. Finally, we discuss the Monte-Carlo coupling with a fuel depletion and buildup code--ORIGEN-2 as a fuel burnup analysis tool and its PSLM calculated results for the HTR EqFC burnup analysis
Block spins and chirality in Heisenberg model on Kagome and triangular lattices
International Nuclear Information System (INIS)
Subrahmanyam, V.
1994-01-01
The spin-1/2 Heisenberg model (HM) is investigated using a block-spin renormalization approach on Kagome and triangular lattices. In both cases, after coarse graining the triangles on original lattice and truncation of the Hilbert space to the triangular ground state subspace, HM reduces to an effective model on a triangular lattice in terms of the triangular-block degrees of freedom viz. the spin and the chirality quantum numbers. The chirality part of the effective Hamiltonian captures the essential difference between the two lattices. It is seen that simple eigenstates can be constructed for the effective model whose energies serve as upper bounds on the exact ground state energy of HM, and chiral ordered variational states have high energies compared to the other variational states. (author). 12 refs, 2 figs
Volumetric formulation of lattice Boltzmann models with energy conservation
Sbragaglia, M.; Sugiyama, K.
2010-01-01
We analyze a volumetric formulation of lattice Boltzmann for compressible thermal fluid flows. The velocity set is chosen with the desired accuracy, based on the Gauss-Hermite quadrature procedure, and tested against controlled problems in bounded and unbounded fluids. The method allows the simulation of thermohydrodyamical problems without the need to preserve the exact space-filling nature of the velocity set, but still ensuring the exact conservation laws for density, momentum and energy. ...
Lattice dynamics of silver and gold on Krebs's model
International Nuclear Information System (INIS)
Bertolo, L.A.; Shukla, M.M.
1975-01-01
Phonon dispersion relations along the principal symmetry directions of gold and silver have been calculated for phonons propagating at room temperature. The calculated curves are compared with the recent experimental findings. Also calculated are the lattice heat capacities of these metals at absolute zero temperature. Computed(theta - T) curves of them show good agreements with experimental results. The effect of various forms of the dielectric screening functions on the calculated phonon spectrum of gold and silver has also been investigated
DEFF Research Database (Denmark)
Mahshid, Rasoul; Hansen, Hans Nørgaard; Loft Højbjerre, Klaus
2016-01-01
Additive manufacturing is rapidly developing and gaining popularity for direct metal fabrication systems like selective laser melting (SLM). The technology has shown significant improvement for high-quality fabrication of lightweight design-efficient structures such as conformal cooling channels...... in injection molding tools and lattice structures. This research examines the effect of cellular lattice structures on the strength of workpieces additively manufactured from ultra high-strength steel powder. Two commercial SLM machines are used to fabricate cellular samples based on four architectures— solid......, hollow, lattice structure and rotated lattice structure. Compression test is applied to the specimens while they are deformed. The analytical approach includes finite element (FE), geometrical and mathematical models for prediction of collapse strength. The results from the the models are verified...
Mutual information as a two-point correlation function in stochastic lattice models
International Nuclear Information System (INIS)
Müller, Ulrich; Hinrichsen, Haye
2013-01-01
In statistical physics entropy is usually introduced as a global quantity which expresses the amount of information that would be needed to specify the microscopic configuration of a system. However, for lattice models with infinitely many possible configurations per lattice site it is also meaningful to introduce entropy as a local observable that describes the information content of a single lattice site. Likewise, the mutual information between two sites can be interpreted as a two-point correlation function which quantifies how much information a lattice site has about the state of another one and vice versa. Studying a particular growth model we demonstrate that the mutual information exhibits scaling properties that are consistent with the established phenomenological scaling picture. (paper)
International Nuclear Information System (INIS)
Mazzarella, G.; Giampaolo, S. M.; Illuminati, F.
2006-01-01
For systems of interacting, ultracold spin-zero neutral bosonic atoms, harmonically trapped and subject to an optical lattice potential, we derive an Extended Bose Hubbard (EBH) model by developing a systematic expansion for the Hamiltonian of the system in powers of the lattice parameters and of a scale parameter, the lattice attenuation factor. We identify the dominant terms that need to be retained in realistic experimental conditions, up to nearest-neighbor interactions and nearest-neighbor hoppings conditioned by the on-site occupation numbers. In the mean field approximation, we determine the free energy of the system and study the phase diagram both at zero and at finite temperature. At variance with the standard on site Bose Hubbard model, the zero-temperature phase diagram of the EBH model possesses a dual structure in the Mott insulating regime. Namely, for specific ranges of the lattice parameters, a density wave phase characterizes the system at integer fillings, with domains of alternating mean occupation numbers that are the atomic counterparts of the domains of staggered magnetizations in an antiferromagnetic phase. We show as well that in the EBH model, a zero-temperature quantum phase transition to pair superfluidity is, in principle, possible, but completely suppressed at the lowest order in the lattice attenuation factor. Finally, we determine the possible occurrence of the different phases as a function of the experimentally controllable lattice parameters
International Nuclear Information System (INIS)
Thorn, C.B.
1988-01-01
The possibility of studying non-perturbative effects in string theory using a world sheet lattice is discussed. The light-cone lattice string model of Giles and Thorn is studied numerically to assess the accuracy of ''coarse lattice'' approximations. For free strings a 5 by 15 lattice seems sufficient to obtain better than 10% accuracy for the bosonic string tachyon mass squared. In addition a crude lattice model simulating string like interactions is studied to find out how easily a coarse lattice calculation can pick out effects such as bound states which would qualitatively alter the spectrum of the free theory. The role of the critical dimension in obtaining a finite continuum limit is discussed. Instead of the ''gaussian'' lattice model one could use one of the vertex models, whose continuum limit is the same as a gaussian model on a torus of any radius. Indeed, any critical 2 dimensional statistical system will have a stringy continuum limit in the absence of string interactions. 8 refs., 1 fig. , 9 tabs
Square-lattice random Potts model: criticality and pitchfork bifurcation
International Nuclear Information System (INIS)
Costa, U.M.S.; Tsallis, C.
1983-01-01
Within a real space renormalization group framework based on self-dual clusters, the criticality of the quenched bond-mixed q-state Potts ferromagnet on square lattice is discussed. On qualitative grounds it is exhibited that the crossover from the pure fixed point to the random one occurs, while q increases, through a pitchfork bifurcation; the relationship with Harris criterion is analyzed. On quantitative grounds high precision numerical values are presented for the critical temperatures corresponding to various concentrations of the coupling constants J 1 and J 2 , and various ratios J 1 /J 2 . The pure, random and crossover critical exponents are discussed as well. (Author) [pt
X-cube model on generic lattices: Fracton phases and geometric order
Slagle, Kevin; Kim, Yong Baek
2018-04-01
Fracton order is a new kind of quantum order characterized by topological excitations that exhibit remarkable mobility restrictions and a robust ground-state degeneracy (GSD) which can increase exponentially with system size. In this paper, we present a generic lattice construction (in three dimensions) for a generalized X-cube model of fracton order, where the mobility restrictions of the subdimensional particles inherit the geometry of the lattice. This helps explain a previous result that lattice curvature can produce a robust GSD, even on a manifold with trivial topology. We provide explicit examples to show that the (zero-temperature) phase of matter is sensitive to the lattice geometry. In one example, the lattice geometry confines the dimension-1 particles to small loops, which allows the fractons to be fully mobile charges, and the resulting phase is equivalent to (3+1)-dimensional toric code. However, the phase is sensitive to more than just lattice curvature; different lattices without curvature (e.g., cubic or stacked kagome lattices) also result in different phases of matter, which are separated by phase transitions. Unintuitively, however, according to a previous definition of phase [X. Chen et al., Phys. Rev. B 82, 155138 (2010), 10.1103/PhysRevB.82.155138], even just a rotated or rescaled cubic results in different phases of matter, which motivates us to propose a coarser definition of phase for gapped ground states and fracton order. This equivalence relation between ground states is given by the composition of a local unitary transformation and a quasi-isometry (which can rotate and rescale the lattice); equivalently, ground states are in the same phase if they can be adiabatically connected by varying both the Hamiltonian and the positions of the degrees of freedom (via a quasi-isometry). In light of the importance of geometry, we further propose that fracton orders should be regarded as a geometric order.
Energy Technology Data Exchange (ETDEWEB)
Omar, M.S., E-mail: dr_m_s_omar@yahoo.com [Department of Physics, College of Science, University of Salahaddin-Erbil, Arbil, Kurdistan (Iraq)
2012-11-15
Graphical abstract: Three models are derived to explain the nanoparticles size dependence of mean bonding length, melting temperature and lattice thermal expansion applied on Sn, Si and Au. The following figures are shown as an example for Sn nanoparticles indicates hilly applicable models for nanoparticles radius larger than 3 nm. Highlights: ► A model for a size dependent mean bonding length is derived. ► The size dependent melting point of nanoparticles is modified. ► The bulk model for lattice thermal expansion is successfully used on nanoparticles. -- Abstract: A model, based on the ratio number of surface atoms to that of its internal, is derived to calculate the size dependence of lattice volume of nanoscaled materials. The model is applied to Si, Sn and Au nanoparticles. For Si, that the lattice volume is increases from 20 Å{sup 3} for bulk to 57 Å{sup 3} for a 2 nm size nanocrystals. A model, for calculating melting point of nanoscaled materials, is modified by considering the effect of lattice volume. A good approach of calculating size-dependent melting point begins from the bulk state down to about 2 nm diameter nanoparticle. Both values of lattice volume and melting point obtained for nanosized materials are used to calculate lattice thermal expansion by using a formula applicable for tetrahedral semiconductors. Results for Si, change from 3.7 × 10{sup −6} K{sup −1} for a bulk crystal down to a minimum value of 0.1 × 10{sup −6} K{sup −1} for a 6 nm diameter nanoparticle.
International Nuclear Information System (INIS)
Omar, M.S.
2012-01-01
Graphical abstract: Three models are derived to explain the nanoparticles size dependence of mean bonding length, melting temperature and lattice thermal expansion applied on Sn, Si and Au. The following figures are shown as an example for Sn nanoparticles indicates hilly applicable models for nanoparticles radius larger than 3 nm. Highlights: ► A model for a size dependent mean bonding length is derived. ► The size dependent melting point of nanoparticles is modified. ► The bulk model for lattice thermal expansion is successfully used on nanoparticles. -- Abstract: A model, based on the ratio number of surface atoms to that of its internal, is derived to calculate the size dependence of lattice volume of nanoscaled materials. The model is applied to Si, Sn and Au nanoparticles. For Si, that the lattice volume is increases from 20 Å 3 for bulk to 57 Å 3 for a 2 nm size nanocrystals. A model, for calculating melting point of nanoscaled materials, is modified by considering the effect of lattice volume. A good approach of calculating size-dependent melting point begins from the bulk state down to about 2 nm diameter nanoparticle. Both values of lattice volume and melting point obtained for nanosized materials are used to calculate lattice thermal expansion by using a formula applicable for tetrahedral semiconductors. Results for Si, change from 3.7 × 10 −6 K −1 for a bulk crystal down to a minimum value of 0.1 × 10 −6 K −1 for a 6 nm diameter nanoparticle.
A lattice Boltzmann model for solute transport in open channel flow
Wang, Hongda; Cater, John; Liu, Haifei; Ding, Xiangyi; Huang, Wei
2018-01-01
A lattice Boltzmann model of advection-dispersion problems in one-dimensional (1D) open channel flows is developed for simulation of solute transport and pollutant concentration. The hydrodynamics are calculated based on a previous lattice Boltzmann approach to solving the 1D Saint-Venant equations (LABSVE). The advection-dispersion model is coupled with the LABSVE using the lattice Boltzmann method. Our research recovers the advection-dispersion equations through the Chapman-Enskog expansion of the lattice Boltzmann equation. The model differs from the existing schemes in two points: (1) the lattice Boltzmann numerical method is adopted to solve the advection-dispersion problem by meso-scopic particle distribution; (2) and the model describes the relation between discharge, cross section area and solute concentration, which increases the applicability of the water quality model in practical engineering. The model is verified using three benchmark tests: (1) instantaneous solute transport within a short distance; (2) 1D point source pollution with constant velocity; (3) 1D point source pollution in a dam break flow. The model is then applied to a 50-year flood point source pollution accident on the Yongding River, which showed good agreement with a MIKE 11 solution and gauging data.
Statistical mechanics of directed models of polymers in the square lattice
International Nuclear Information System (INIS)
Rensburg, E J Janse van
2003-01-01
Directed square lattice models of polymers and vesicles have received considerable attention in the recent mathematical and physical sciences literature. These are idealized geometric directed lattice models introduced to study phase behaviour in polymers, and include Dyck paths, partially directed paths, directed trees and directed vesicles models. Directed models are closely related to models studied in the combinatorics literature (and are often exactly solvable). They are also simplified versions of a number of statistical mechanics models, including the self-avoiding walk, lattice animals and lattice vesicles. The exchange of approaches and ideas between statistical mechanics and combinatorics have considerably advanced the description and understanding of directed lattice models, and this will be explored in this review. The combinatorial nature of directed lattice path models makes a study using generating function approaches most natural. In contrast, the statistical mechanics approach would introduce partition functions and free energies, and then investigate these using the general framework of critical phenomena. Generating function and statistical mechanics approaches are closely related. For example, questions regarding the limiting free energy may be approached by considering the radius of convergence of a generating function, and the scaling properties of thermodynamic quantities are related to the asymptotic properties of the generating function. In this review the methods for obtaining generating functions and determining free energies in directed lattice path models of linear polymers is presented. These methods include decomposition methods leading to functional recursions, as well as the Temperley method (that is implemented by creating a combinatorial object, one slice at a time). A constant term formulation of the generating function will also be reviewed. The thermodynamic features and critical behaviour in models of directed paths may be
Detailed analysis of the continuum limit of a supersymmetric lattice model in 1D
International Nuclear Information System (INIS)
Huijse, L
2011-01-01
We present a full identification of lattice model properties with their field theoretical counterparts in the continuum limit for a supersymmetric model for itinerant spinless fermions on a one-dimensional chain. The continuum limit of this model is described by an N=(2,2) superconformal field theory (SCFT) with central charge c = 1. We identify states and operators in the lattice model with fields in the SCFT and we relate boundary conditions on the lattice to sectors in the field theory. We use the dictionary we develop in this paper to give a pedagogical explanation of a powerful tool to study supersymmetric models based on spectral flow (Huijse 2008 Phys. Rev. Lett. 101 146406). Finally, we employ the developed machinery to explain numerically observed properties of the particle density on the open chain presented in Beccaria and De Angelis (2005 Phys. Rev. Lett. 94 100401)
Hamiltonian Monte Carlo study of the N=1 Wess-Zumino model on the lattice in 1+1 dimensions
International Nuclear Information System (INIS)
Schiller, A.
1984-01-01
1+1 dimensional models with restricted supersymmetry are studied. The problems of formulating supersymmetric models on the lattice are overcome by working in the Hamiltonian lattice formulation and using restricted supersymmetry algebra involving only the Hamiltonian. For the two-dimensional Wess-Zumino model a lattice Hamiltonian suitable for the local Hamiltonian method is obtained. Using this method field theoretical models with fermions and scalar Higgs fields are investigated. Emphasis is laid on supersymmetry breaking and soliton formation
A Worm Algorithm for the Lattice CP(N-1) Model arXiv
Rindlisbacher, Tobias
The CP(N-1) model in 2D is an interesting toy model for 4D QCD as it possesses confinement, asymptotic freedom and a non-trivial vacuum structure. Due to the lower dimensionality and the absence of fermions, the computational cost for simulating 2D CP(N-1) on the lattice is much lower than the one for simulating 4D QCD. However to our knowledge, no efficient algorithm for simulating the lattice CP(N-1) model has been tested so far, which also works at finite density. To this end we propose and test a new type of worm algorithm which is appropriate to simulate the lattice CP(N-1) model in a dual, flux-variables based representation, in which the introduction of a chemical potential does not give rise to any complications.
Invasion percolation of single component, multiphase fluids with lattice Boltzmann models
International Nuclear Information System (INIS)
Sukop, M.C.; Or, Dani
2003-01-01
Application of the lattice Boltzmann method (LBM) to invasion percolation of single component multiphase fluids in porous media offers an opportunity for more realistic modeling of the configurations and dynamics of liquid/vapor and liquid/solid interfaces. The complex geometry of connected paths in standard invasion percolation models arises solely from the spatial arrangement of simple elements on a lattice. In reality, fluid interfaces and connectivity in porous media are naturally controlled by the details of the pore geometry, its dynamic interaction with the fluid, and the ambient fluid potential. The multiphase LBM approach admits realistic pore geometry derived from imaging techniques and incorporation of realistic hydrodynamics into invasion percolation models
Density waves in a lattice hydrodynamic traffic flow model with the anticipation effect
International Nuclear Information System (INIS)
Zhao Min; Sun Di-Hua; Tian Chuan
2012-01-01
By introducing the traffic anticipation effect in the real world into the original lattice hydrodynamic model, we present a new anticipation effect lattice hydrodynamic (AELH) model, and obtain the linear stability condition of the model by applying the linear stability theory. Through nonlinear analysis, we derive the Burgers equation and Korteweg-de Vries (KdV) equation, to describe the propagating behaviour of traffic density waves in the stable and the metastable regions, respectively. The good agreement between simulation results and analytical results shows that the stability of traffic flow can be enhanced when the anticipation effect is considered. (interdisciplinary physics and related areas of science and technology)
Anomalous diffusion in a lattice-gas wind-tree model
International Nuclear Information System (INIS)
Kong, X.P.; Cohen, E.G.D.
1989-01-01
Two new strictly deterministic lattice-gas automata derived from Ehrenfest's wind-tree model are studied. While in one model normal diffusion occurs, the other model exhibits abnormal diffusion in that the distribution function of the displacements of the wind particle is non-Gaussian, but its second moment, the mean-square displacement, is proportional to the time, so that a diffusion coefficient can be defined. A connection with the percolation problem and a self-avoiding random walk for the case in which the lattice is completely covered with trees is discussed
A lattice-valued linguistic decision model for nuclear safeguards applications
International Nuclear Information System (INIS)
Ruan, D.; Liu, J.; Carchon, R.
2001-01-01
In this study, we focus our attention on decision making models to process uncertainty-based information directly without transforming them into any particular membership function, i.e., directly using linguistic information (linguistic values) instead of numbers (numerical values). By analyzing the feature of linguistic values ordered by their means of common usage, we argue that the set of linguistic values should be characterized by a lattice structure. We propose the lattice structure based on a logical algebraic structure i.e., lattice implication algebra. Finally, we obtain a multi-objective decision-making model by extending Yager's multi-objective model from the following aspects: (1) extension of linguistic information: from a set of linear ordered linguistic labels (values) to that of lattice-valued linguistic labels; (2) extension of the combination function M, which is used to combine the individual ratings with the weights of criteria. We propose an implication operation form of M. The implication operation can be drawn from lattice implication algebra. As an illustration, we will finally apply this decision model to the evaluation problem in safeguard relevant information. (orig.)
Tri-critical behavior of the Blume Capel model on a diamond lattice
Energy Technology Data Exchange (ETDEWEB)
Santos, Jander P., E-mail: jander@ufsj.edu.br [Departamento de Ciências Naturais, Universidade Federal de São João del Rei, C.P. 110, CEP 36301-160 São João del Rei, MG (Brazil); Departamento de Matemática, Universidade Federal de São João del Rei, C.P. 110, CEP 36301-160 São João del Rei, MG (Brazil); Sá Barreto, F.C., E-mail: fcsabarreto@gmail.com [Departamento de Ciências Naturais, Universidade Federal de São João del Rei, C.P. 110, CEP 36301-160 São João del Rei, MG (Brazil); Emeritus Professor, Departamento de Física, Universidade Federal de Minas Gerais, C.P. 110, CEP 31270-901 Belo Horizonte, MG (Brazil); Rosa, D.S., E-mail: derick@ift.unesp.br [Instituto de Física Teórica, Universidade Estadual Paulista, C.P. 110, CEP 01140-070 São Paulo, SP (Brazil)
2017-02-01
The mean field approximation results are obtained in a five-site cluster on the diamond lattice from the Bogoliubov inequality. Spin correlation identities for the Blume-Capel model on diamond lattice are derived from a five-site cluster and used to obtain an effective field approximation. The free-energy, magnetization, critical frontiers and tricritical points are obtained from the mean field approximation and the effective field approximation and are compared to those obtained by other methods. From the mean-field approximation, we also studied the unstable and metastable states besides the stable states present in the model. - Highlights: • From the Bogoliubov inequality the mean field approximation is applied. • Correlation identities for the Blume-Capel model on a diamond lattice are obtained. • From the spin correlation identities the effective-field theory is applied. • Lines of phase transitions of first order and continuous are obtained. • Multicritical points are obtained according to this procedure.
Decorated tensor network renormalization for lattice gauge theories and spin foam models
International Nuclear Information System (INIS)
Dittrich, Bianca; Mizera, Sebastian; Steinhaus, Sebastian
2016-01-01
Tensor network techniques have proved to be powerful tools that can be employed to explore the large scale dynamics of lattice systems. Nonetheless, the redundancy of degrees of freedom in lattice gauge theories (and related models) poses a challenge for standard tensor network algorithms. We accommodate for such systems by introducing an additional structure decorating the tensor network. This allows to explicitly preserve the gauge symmetry of the system under coarse graining and straightforwardly interpret the fixed point tensors. We propose and test (for models with finite Abelian groups) a coarse graining algorithm for lattice gauge theories based on decorated tensor networks. We also point out that decorated tensor networks are applicable to other models as well, where they provide the advantage to give immediate access to certain expectation values and correlation functions. (paper)
Decorated tensor network renormalization for lattice gauge theories and spin foam models
Dittrich, Bianca; Mizera, Sebastian; Steinhaus, Sebastian
2016-05-01
Tensor network techniques have proved to be powerful tools that can be employed to explore the large scale dynamics of lattice systems. Nonetheless, the redundancy of degrees of freedom in lattice gauge theories (and related models) poses a challenge for standard tensor network algorithms. We accommodate for such systems by introducing an additional structure decorating the tensor network. This allows to explicitly preserve the gauge symmetry of the system under coarse graining and straightforwardly interpret the fixed point tensors. We propose and test (for models with finite Abelian groups) a coarse graining algorithm for lattice gauge theories based on decorated tensor networks. We also point out that decorated tensor networks are applicable to other models as well, where they provide the advantage to give immediate access to certain expectation values and correlation functions.
Statistical-mechanical lattice models for protein-DNA binding in chromatin
International Nuclear Information System (INIS)
Teif, Vladimir B; Rippe, Karsten
2010-01-01
Statistical-mechanical lattice models for protein-DNA binding are well established as a method to describe complex ligand binding equilibria measured in vitro with purified DNA and protein components. Recently, a new field of applications has opened up for this approach since it has become possible to experimentally quantify genome-wide protein occupancies in relation to the DNA sequence. In particular, the organization of the eukaryotic genome by histone proteins into a nucleoprotein complex termed chromatin has been recognized as a key parameter that controls the access of transcription factors to the DNA sequence. New approaches have to be developed to derive statistical-mechanical lattice descriptions of chromatin-associated protein-DNA interactions. Here, we present the theoretical framework for lattice models of histone-DNA interactions in chromatin and investigate the (competitive) DNA binding of other chromosomal proteins and transcription factors. The results have a number of applications for quantitative models for the regulation of gene expression.
Modeling stress wave propagation in rocks by distinct lattice spring model
Directory of Open Access Journals (Sweden)
Gaofeng Zhao
2014-08-01
Full Text Available In this paper, the ability of the distinct lattice spring model (DLSM for modeling stress wave propagation in rocks was fully investigated. The influence of particle size on simulation of different types of stress waves (e.g. one-dimensional (1D P-wave, 1D S-wave and two-dimensional (2D cylindrical wave was studied through comparing results predicted by the DLSM with different mesh ratios (lr and those obtained from the corresponding analytical solutions. Suggested values of lr were obtained for modeling these stress waves accurately. Moreover, the weak material layer method and virtual joint plane method were used to model P-wave and S-wave propagating through a single discontinuity. The results were compared with the classical analytical solutions, indicating that the virtual joint plane method can give better results and is recommended. Finally, some remarks of the DLSM on modeling of stress wave propagation in rocks were provided.
Correspondence between spanning trees and the Ising model on a square lattice
Viswanathan, G. M.
2017-06-01
An important problem in statistical physics concerns the fascinating connections between partition functions of lattice models studied in equilibrium statistical mechanics on the one hand and graph theoretical enumeration problems on the other hand. We investigate the nature of the relationship between the number of spanning trees and the partition function of the Ising model on the square lattice. The spanning tree generating function T (z ) gives the spanning tree constant when evaluated at z =1 , while giving the lattice green function when differentiated. It is known that for the infinite square lattice the partition function Z (K ) of the Ising model evaluated at the critical temperature K =Kc is related to T (1 ) . Here we show that this idea in fact generalizes to all real temperatures. We prove that [Z(K ) s e c h 2 K ] 2=k exp[T (k )] , where k =2 tanh(2 K )s e c h (2 K ) . The identical Mahler measure connects the two seemingly disparate quantities T (z ) and Z (K ) . In turn, the Mahler measure is determined by the random walk structure function. Finally, we show that the the above correspondence does not generalize in a straightforward manner to nonplanar lattices.
Modeling of flow of particles in a non-Newtonian fluid using lattice Boltzmann method
DEFF Research Database (Denmark)
Skocek, Jan; Svec, Oldrich; Spangenberg, Jon
2011-01-01
is necessary. In this contribution, the model at the scale of aggregates is introduced. The conventional lattice Boltzmann method for fluid flow is enriched with the immersed boundary method with direct forcing to simulate the flow of rigid particles in a non- Newtonian liquid. Basic ingredients of the model...
Monte Carlo simulation of diblock copolymer microphases by means of a 'fast' off-lattice model
DEFF Research Database (Denmark)
Besold, Gerhard; Hassager, O.; Mouritsen, Ole G.
1999-01-01
We present a mesoscopic off-lattice model for the simulation of diblock copolymer melts by Monte Carlo techniques. A single copolymer molecule is modeled as a discrete Edwards chain consisting of two blocks with vertices of type A and B, respectively. The volume interaction is formulated in terms...
Patel, R.A.; Perko, J.; Jaques, D.; De Schutter, G.; Ye, G.; Van Breugel, K.
2013-01-01
A Lattice Boltzmann (LB) based reactive transport model intended to capture reactions and solid phase changes occurring at the pore scale is presented. The proposed approach uses LB method to compute multi component mass transport. The LB multi-component transport model is then coupled with the
Solvable lattice models with minimal and nonunitary critical behaviour in two dimensions
International Nuclear Information System (INIS)
Riggs, H.; Chicago Univ., IL
1989-01-01
The exact local height probabilities found by Forrester and Baxter for a series of solvable lattice models in two dimensions are written in terms of nonunitary Virasoro characters and modifications of unitary A 1 (1) affine Lie algebra characters directly related to nonunitary but rational-level A 1 (1) characters. The relation between these results and a rational-level GKO decomposition is given. The off-critical lattice origin of the Virasoro characters and the role of the embedding diagram null vectors in the CTM eigenspace is described. Suggestions for the definition of rational and nonunitary models corresponding to arbitrary G/H cosets are given. (orig.)
Upper Higgs boson mass bounds from a chirally invariant lattice Higgs-Yukawa Model
Energy Technology Data Exchange (ETDEWEB)
Gerhold, P. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; John von Neumann-Institut fuer Computing NIC/DESY, Zeuthen (Germany); Jansen, K. [John von Neumann-Institut fuer Computing NIC/DESY, Zeuthen (Germany)
2010-02-15
We establish the cutoff-dependent upper Higgs boson mass bound by means of direct lattice computations in the framework of a chirally invariant lattice Higgs-Yukawa model emulating the same chiral Yukawa coupling structure as in the Higgs-fermion sector of the Standard Model. As expected from the triviality picture of the Higgs sector, we observe the upper mass bound to decrease with rising cutoff parameter {lambda}. Moreover, the strength of the fermionic contribution to the upper mass bound is explored by comparing to the corresponding analysis in the pure {phi}{sup 4}-theory. (orig.)
DEFF Research Database (Denmark)
Ruban, Andrei; Simak, S.I.; Shallcross, S.
2003-01-01
We present a simple effective tetrahedron model for local lattice relaxation effects in random metallic alloys on simple primitive lattices. A comparison with direct ab initio calculations for supercells representing random Ni0.50Pt0.50 and Cu0.25Au0.75 alloys as well as the dilute limit of Au-ri......-rich CuAu alloys shows that the model yields a quantitatively accurate description of the relaxtion energies in these systems. Finally, we discuss the bond length distribution in random alloys....
Levitation of current carrying states in the lattice model for the integer quantum Hall effect.
Koschny, T; Potempa, H; Schweitzer, L
2001-04-23
The disorder driven quantum Hall to insulator transition is investigated for a two-dimensional lattice model. The Hall conductivity and the localization length are calculated numerically near the transition. For uncorrelated and weakly correlated disorder potentials the current carrying states are annihilated by the negative Chern states originating from the band center. In the presence of correlated disorder potentials with correlation length larger than approximately half the lattice constant the floating up of the critical states in energy without merging is observed. This behavior is similar to the levitation scenario proposed for the continuum model.
Continuous time modelling of dynamical spatial lattice data observed at sparsely distributed times
DEFF Research Database (Denmark)
Rasmussen, Jakob Gulddahl; Møller, Jesper
2007-01-01
Summary. We consider statistical and computational aspects of simulation-based Bayesian inference for a spatial-temporal model based on a multivariate point process which is only observed at sparsely distributed times. The point processes are indexed by the sites of a spatial lattice......, and they exhibit spatial interaction. For specificity we consider a particular dynamical spatial lattice data set which has previously been analysed by a discrete time model involving unknown normalizing constants. We discuss the advantages and disadvantages of using continuous time processes compared...... with discrete time processes in the setting of the present paper as well as other spatial-temporal situations....
International Nuclear Information System (INIS)
Mack, G.
1982-01-01
After a description of a pure Yang-Mills theory on a lattice, the author considers a three-dimensional pure U(1) lattice gauge theory. Thereafter he discusses the exact relation between lattice gauge theories with the gauge groups SU(2) and SO(3). Finally he presents Monte Carlo data on phase transitions in SU(2) and SO(3) lattice gauge models. (HSI)
Free-energy analysis of spin models on hyperbolic lattice geometries.
Serina, Marcel; Genzor, Jozef; Lee, Yoju; Gendiar, Andrej
2016-04-01
We investigate relations between spatial properties of the free energy and the radius of Gaussian curvature of the underlying curved lattice geometries. For this purpose we derive recurrence relations for the analysis of the free energy normalized per lattice site of various multistate spin models in the thermal equilibrium on distinct non-Euclidean surface lattices of the infinite sizes. Whereas the free energy is calculated numerically by means of the corner transfer matrix renormalization group algorithm, the radius of curvature has an analytic expression. Two tasks are considered in this work. First, we search for such a lattice geometry, which minimizes the free energy per site. We conjecture that the only Euclidean flat geometry results in the minimal free energy per site regardless of the spin model. Second, the relations among the free energy, the radius of curvature, and the phase transition temperatures are analyzed. We found out that both the free energy and the phase transition temperature inherit the structure of the lattice geometry and asymptotically approach the profile of the Gaussian radius of curvature. This achievement opens new perspectives in the AdS-CFT correspondence theories.
International Nuclear Information System (INIS)
Shan Ming-Lei; Zhu Chang-Ping; Yao Cheng; Yin Cheng; Jiang Xiao-Yan
2016-01-01
The dynamics of the cavitation bubble collapse is a fundamental issue for the bubble collapse application and prevention. In the present work, the modified forcing scheme for the pseudopotential multi-relaxation-time lattice Boltzmann model developed by Li Q et al. [Li Q, Luo K H and Li X J 2013 Phys. Rev. E 87 053301] is adopted to develop a cavitation bubble collapse model. In the respects of coexistence curves and Laplace law verification, the improved pseudopotential multi-relaxation-time lattice Boltzmann model is investigated. It is found that the thermodynamic consistency and surface tension are independent of kinematic viscosity. By homogeneous and heterogeneous cavitation simulation, the ability of the present model to describe the cavitation bubble development as well as the cavitation inception is verified. The bubble collapse between two parallel walls is simulated. The dynamic process of a collapsing bubble is consistent with the results from experiments and simulations by other numerical methods. It is demonstrated that the present pseudopotential multi-relaxation-time lattice Boltzmann model is applicable and efficient, and the lattice Boltzmann method is an alternative tool for collapsing bubble modeling. (paper)
Self-duality for coupled Potts models on the triangular lattice
International Nuclear Information System (INIS)
Richard, Jean-Francois; Jacobsen, Jesper Lykke; Picco, Marco
2004-01-01
We present self-dual manifolds for coupled Potts models on the triangular lattice. We exploit two different techniques: duality followed by decimation, and mapping to a related loop model. The latter technique is found to be superior, and it allows us to include three-spin couplings. Starting from three coupled models, such couplings are necessary for generating self-dual solutions. A numerical study of the case of two coupled models leads to the identification of novel critical points
Large-n limit of the Heisenberg model: The decorated lattice and the disordered chain
International Nuclear Information System (INIS)
Khoruzhenko, B.A.; Pastur, L.A.; Shcherbina, M.V.
1989-01-01
The critical temperature of the generalized spherical model (large-component limit of the classical Heisenberg model) on a cubic lattice, whose every bond is decorated by L spins, is found. When L → ∞, the asymptotics of the temperature is T c ∼ aL -1 . The reduction of the number of spherical constraints for the model is found to be fairly large. The free energy of the one-dimensional generalized spherical model with random nearest neighbor interaction is calculated
How to approach continuum physics in the lattice Weinberg-Salam model
International Nuclear Information System (INIS)
Zubkov, M. A.
2010-01-01
We investigate the lattice Weinberg-Salam model without fermions numerically for the realistic choice of coupling constants correspondent to the value of the Weinberg angle θ W ∼30 deg., and bare fine structure constant around α∼(1/150). We consider the values of the scalar self-coupling corresponding to Higgs mass M H ∼100, 150, 270 GeV. It has been found that nonperturbative effects become important while approaching continuum physics within the lattice model. When the ultraviolet cutoff Λ=(π/a) (where a is the lattice spacing) is increased and achieves the value around 1 TeV, one encounters the fluctuational region (on the phase diagram of the lattice model), where the fluctuations of the scalar field become strong. The classical Nambu monopole can be considered as an embryo of the unphysical symmetric phase within the physical phase. In the fluctuational region quantum Nambu monopoles are dense, and therefore, the use of the perturbation expansion around the trivial vacuum in this region is limited. Further increase of the cutoff is accompanied by a transition to the region of the phase diagram, where the scalar field is not condensed (this happens at the value of Λ around 1.4 TeV for the considered lattice sizes). Within this region further increase of the cutoff is possible, although we do not observe this in detail due to the strong fluctuations of the gauge boson correlator. Both above mentioned regions look unphysical. Therefore we come to the conclusion that the maximal value of the cutoff admitted within lattice electroweak theory cannot exceed the value of the order of 1 TeV.
A Lattice-Based Identity-Based Proxy Blind Signature Scheme in the Standard Model
Directory of Open Access Journals (Sweden)
Lili Zhang
2014-01-01
Full Text Available A proxy blind signature scheme is a special form of blind signature which allowed a designated person called proxy signer to sign on behalf of original signers without knowing the content of the message. It combines the advantages of proxy signature and blind signature. Up to date, most proxy blind signature schemes rely on hard number theory problems, discrete logarithm, and bilinear pairings. Unfortunately, the above underlying number theory problems will be solvable in the postquantum era. Lattice-based cryptography is enjoying great interest these days, due to implementation simplicity and provable security reductions. Moreover, lattice-based cryptography is believed to be hard even for quantum computers. In this paper, we present a new identity-based proxy blind signature scheme from lattices without random oracles. The new scheme is proven to be strongly unforgeable under the standard hardness assumption of the short integer solution problem (SIS and the inhomogeneous small integer solution problem (ISIS. Furthermore, the secret key size and the signature length of our scheme are invariant and much shorter than those of the previous lattice-based proxy blind signature schemes. To the best of our knowledge, our construction is the first short lattice-based identity-based proxy blind signature scheme in the standard model.
Height probabilities in the Abelian sandpile model on the generalized finite Bethe lattice
Chen, Haiyan; Zhang, Fuji
2013-08-01
In this paper, we study the sandpile model on the generalized finite Bethe lattice with a particular boundary condition. Using a combinatorial method, we give the exact expressions for all single-site probabilities and some two-site joint probabilities. As a by-product, we prove that the height probabilities of bulk vertices are all the same for the Bethe lattice with certain given boundary condition, which was found from numerical evidence by Grassberger and Manna ["Some more sandpiles," J. Phys. (France) 51, 1077-1098 (1990)], 10.1051/jphys:0199000510110107700 but without a proof.
Accelerated lattice Boltzmann model for colloidal suspensions rheology and interface morphology
Farhat, Hassan; Kondaraju, Sasidhar
2014-01-01
Colloids are ubiquitous in the food, medical, cosmetics, polymers, water purification, and pharmaceutical industries. The thermal, mechanical, and storage properties of colloids are highly dependent on their interface morphology and their rheological behavior. Numerical methods provide a convenient and reliable tool for the study of colloids. Accelerated Lattice Boltzmann Model for Colloidal Suspensions introduce the main building-blocks for an improved lattice Boltzmann–based numerical tool designed for the study of colloidal rheology and interface morphology. This book also covers the migrating multi-block used to simulate single component, multi-component, multiphase, and single component multiphase flows and their validation by experimental, numerical, and analytical solutions. Among other topics discussed are the hybrid lattice Boltzmann method (LBM) for surfactant-covered droplets; biological suspensions such as blood; used in conjunction with the suppression of coalescence for investigating the...
Apparently noninvariant terms of nonlinear sigma models in lattice perturbation theory
International Nuclear Information System (INIS)
Harada, Koji; Hattori, Nozomu; Kubo, Hirofumi; Yamamoto, Yuki
2009-01-01
Apparently noninvariant terms (ANTs) that appear in loop diagrams for nonlinear sigma models are revisited in lattice perturbation theory. The calculations have been done mostly with dimensional regularization so far. In order to establish that the existence of ANTs is independent of the regularization scheme, and of the potential ambiguities in the definition of the Jacobian of the change of integration variables from group elements to 'pion' fields, we employ lattice regularization, in which everything (including the Jacobian) is well defined. We show explicitly that lattice perturbation theory produces ANTs in the four-point functions of the pion fields at one-loop and the Jacobian does not play an important role in generating ANTs.
Lattice Supersymmetry and Order-Disorder Coexistence in the Tricritical Ising Model
O'Brien, Edward; Fendley, Paul
2018-05-01
We introduce and analyze a quantum spin or Majorana chain with a tricritical Ising point separating a critical phase from a gapped phase with order-disorder coexistence. We show that supersymmetry is not only an emergent property of the scaling limit but also manifests itself on the lattice. Namely, we find explicit lattice expressions for the supersymmetry generators and currents. Writing the Hamiltonian in terms of these generators allows us to find the ground states exactly at a frustration-free coupling. These confirm the coexistence between two (topologically) ordered ground states and a disordered one in the gapped phase. Deforming the model by including explicit chiral symmetry breaking, we find the phases persist up to an unusual chiral phase transition where the supersymmetry becomes exact even on the lattice.
A Novel Model for Lattice-Based Authorized Searchable Encryption with Special Keyword
Directory of Open Access Journals (Sweden)
Fugeng Zeng
2015-01-01
Full Text Available Data stored in the cloud servers, keyword search, and access controls are two important capabilities which should be supported. Public-keyword encryption with keyword search (PEKS and attribute based encryption (ABE are corresponding solutions. Meanwhile, as we step into postquantum era, pairing related assumption is fragile. Lattice is an ideal choice for building secure encryption scheme against quantum attack. Based on this, we propose the first mathematical model for lattice-based authorized searchable encryption. Data owners can sort the ciphertext by specific keywords such as time; data users satisfying the access control hand the trapdoor generated with the keyword to the cloud sever; the cloud sever sends back the corresponding ciphertext. The security of our schemes is based on the worst-case hardness on lattices, called learning with errors (LWE assumption. In addition, our scheme achieves attribute-hiding, which could protect the sensitive information of data user.
Layer features of the lattice gas model for self-organized criticality
International Nuclear Information System (INIS)
Pesheva, N.C.; Brankov, J.G.
1995-06-01
A layer-by-layer description of the asymmetric lattice gas model for 1/f-noise suggested by Jensen [Phys. Rev. Lett. 64, 3103 (1990)] is presented. The power spectra of the lattice layers in the direction perpendicular to the particle flux is studied in order to understand how the white noise at the input boundary evolves, on the average, into 1/f-noise for the system. The effects of high boundary drive and uniform driving force on the power spectrum of the total number of diffusing particles are considered. In the case of nearest-neighbor particle interactions, high statistics simulation results show that the power spectra of single lattice layers are characterized by different β x exponents such that β x → 1.9 as one approaches the outer boundary. (author). 10 refs, 6 figs
Electrostatic instability of some jellium model lattices of high symmetry to their plane cleavage
International Nuclear Information System (INIS)
Kholopov, Eugene V; Kalashnikova, Vita V
2007-01-01
Jellium model structures composed of regular lattices of equal point charges immersed in a neutralizing uniform background are considered. The symmetric description eliminating the effect of potentials without transverse structural modulation is extended to the events specified by alternating distances between point-charge planes. Based on modulated potentials typical of plane-wise lattice summation, the energy of interaction between two semi-infinite hemi-crystals divided by a plane is obtained for cubic and hexagonal crystals, where all the characteristic orientations of the cleavage plane are taken into account. We found that simple cubic and hexagonal lattices, as well as cubic and hexagonal diamond structures, turn out to be unstable for certain cleavage planes. The most favourable cleavage planes for the bcc, fcc and hcp structures are also emphasized
Compacton solutions and multiple compacton solutions for a continuum Toda lattice model
International Nuclear Information System (INIS)
Fan Xinghua; Tian Lixin
2006-01-01
Some special solutions of the Toda lattice model with a transversal degree of freedom are obtained. With the aid of Mathematica and Wu elimination method, more explicit solitary wave solutions, including compacton solutions, multiple compacton solutions, peakon solutions, as well as periodic solutions are found in this paper
Calibrating the Shan-Chen lattice Boltzmann model for immiscible displacement in porous media
DEFF Research Database (Denmark)
Christensen, Britt Stenhøj Baun; Schaap, M.G.; Wildenschild, D.
2006-01-01
The lattice Boltzmann (LB) modeling technique is increasingly being applied in a variety of fields where computational fluid dynamics are investigated. In our field of interest, environmentally related flow processes in porous media, the use of the LB method is still not common. For the LB...
Evolution of a neutral-ion 2 fluid system using thermal lattice Boltzmann model
International Nuclear Information System (INIS)
Vahala, L.; Vahala, G.; Carter, J.; Pavlo, P.
2000-01-01
The 2D evolution of a 2-species system is examined using the thermal lattice Boltzmann model (TLBM). The effects of velocity shear layers on sharp heat fronts are considered for a neutral-ion system in the case where both species are turbulent. The rate at which the species velocities and temperatures equilibrate no longer follow the Morse estimate. (author)
Fracture analysis of cement treated demolition waste using a lattice model
Xuan, D.; Schlangen, H.E.J.G.; Molenaar, A.A.A.; Houben, L.J.M.
2013-01-01
Fracture properties of cement treated demolition waste were investigated using a lattice model. In practice the investigated material is applied as a cement treated road base/subbase course. The granular aggregates used in this material were crushed recycled concrete and masonry. This results in six
Extending the reach of strong-coupling: an iterative technique for Hamiltonian lattice models
International Nuclear Information System (INIS)
Alberty, J.; Greensite, J.; Patkos, A.
1983-12-01
The authors propose an iterative method for doing lattice strong-coupling-like calculations in a range of medium to weak couplings. The method is a modified Lanczos scheme, with greatly improved convergence properties. The technique is tested on the Mathieu equation and on a Hamiltonian finite-chain XY model, with excellent results. (Auth.)
An equivalence between the discrete Gaussian model and a generalized Sine Gordon theory on a lattice
International Nuclear Information System (INIS)
Baskaran, G.; Gupte, N.
1983-11-01
We demonstrate an equivalence between the statistical mechanics of the discrete Gaussian model and a generalized Sine-Gordon theory on an Euclidean lattice in arbitrary dimensions. The connection is obtained by a simple transformation of the partition function and is non perturbative in nature. (author)
Lattice dynamics of aluminium, lead and thorium on modified Bhatia's model
International Nuclear Information System (INIS)
Bertolo, L.A.; Shukla, M.M.
1975-01-01
Phonon dispersion relations along the three principal symmetry directions as well as lattice heat capacities of aluminium, lead and thorium have been calculated on the basis of modified Bathia's model. The calculated results are found to show reasonable agreements with the experimental observations
Lattice location of dopant atoms: An N-body model calculation
Indian Academy of Sciences (India)
Here we applied the superior -body model to study the yield from bismuth in silicon. The finding that bismuth atom occupies a position close to the silicon substitutional site is new. The transverse displacement of the suggested lattice site from the channelling direction is consistent with the experimental results. The above ...
Progress in the improved lattice calculation of direct CP-violation in the Standard Model
Kelly, Christopher
2018-03-01
We discuss the ongoing effort by the RBC & UKQCD collaborations to improve our lattice calculation of the measure of Standard Model direct CP violation, ɛ', with physical kinematics. We present our progress in decreasing the (dominant) statistical error and discuss other related activities aimed at reducing the systematic errors.
On a two-relaxation-time D2Q9 lattice Boltzmann model for the Navier-Stokes equations
Zhao, Weifeng; Wang, Liang; Yong, Wen-An
2018-02-01
In this paper, we are concerned with the stability of some lattice kinetic schemes. First, we show that a recently proposed lattice kinetic scheme is a two-relaxation-time model different from those in the literature. Second, we analyze the stability of the model by verifying the Onsager-like relation. In addition, a necessary stability criterion for hyperbolic relaxation systems is adapted to the lattice Boltzmann method. As an application of this criterion, we find some necessary stability conditions for a previously proposed lattice kinetic scheme. Numerical experiments are conducted to validate the necessary stability conditions.
Modeling and simulation of ocean wave propagation using lattice Boltzmann method
Nuraiman, Dian
2017-10-01
In this paper, we present on modeling and simulation of ocean wave propagation from the deep sea to the shoreline. This requires high computational cost for simulation with large domain. We propose to couple a 1D shallow water equations (SWE) model with a 2D incompressible Navier-Stokes equations (NSE) model in order to reduce the computational cost. The coupled model is solved using the lattice Boltzmann method (LBM) with the lattice Bhatnagar-Gross-Krook (BGK) scheme. Additionally, a special method is implemented to treat the complex behavior of free surface close to the shoreline. The result shows the coupled model can reduce computational cost significantly compared to the full NSE model.
Lattice Three-Species Models of the Spatial Spread of Rabies among FOXES
Benyoussef, A.; Boccara, N.; Chakib, H.; Ez-Zahraouy, H.
Lattice models describing the spatial spread of rabies among foxes are studied. In these models, the fox population is divided into three-species: susceptible (S), infected or incubating (I), and infectious or rabid (R). They are based on the fact that susceptible and incubating foxes are territorial while rabid foxes have lost their sense of direction and move erratically. Two different models are investigated: a one-dimensional coupled-map lattice model, and a two-dimensional automata network model. Both models take into account the short-range character of the infection process and the diffusive motion of rabid foxes. Numerical simulations show how the spatial distribution of rabies, and the speed of propagation of the epizootic front depend upon the carrying capacity of the environment and diffusion of rabid foxes out of their territory.
A Dirac-Kaehler approach to the two dimensional Wess-Zumino N=2 model on the lattice
International Nuclear Information System (INIS)
Zimerman, A.H.; Aratyn, H.
1983-08-01
We introduce a Dirac-Kaehler model for the two dimensional Wess-Zumino N=2 Lagrangean. We can show that in the model, when we go to the euclidean space-time lattive, we have no energy doubling, the action has no lattice surface terms (contrary to other authors), while the Hamiltonians (when time is continuous) present lattice surface terms. (orig.)
SU (N) lattice integrable models and modular invariance
International Nuclear Information System (INIS)
Zuber, J.B.; Di Francesco, P.
1989-01-01
We first review some recent work on the construction of RSOS SU (N) critical integrable models. The models may be regarded as associated with a graph, extending from SU (2) to SU (N) an idea of Pasquier, or alternatively, with a representation of the fusion algebra over non-negative integer valued matrices. Some consistency conditions that the Boltzmann weights of these models must satisfy are then pointed out. Finally, the algebraic connections between (a subclass of) the admissible graphs and (a subclass of) modular invariants are discussed, based on the theory of C-algebras. The case of G 2 is also treated
Particles and scaling for lattice fields and Ising models
International Nuclear Information System (INIS)
Glimm, J.; Jaffe, A.
1976-01-01
The conjectured inequality GAMMA 6 4 -fields and the scaling limit for d-dimensional Ising models. Assuming GAMMA 6 = 6 these phi 4 fields are free fields unless the field strength renormalization Z -1 diverges. (orig./BJ) [de
Simulation of the catalyst layer in PEMFC based on a novel two-phase lattice model
Energy Technology Data Exchange (ETDEWEB)
Zhang Jiejing; Yang Wei; Xu Li [School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin Key Laboratory of Membrane Science and Desalination Technology, Tianjin University, Tianjin 300072 (China); Wang Yuxin, E-mail: yxwang@tju.edu.cn [School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin Key Laboratory of Membrane Science and Desalination Technology, Tianjin University, Tianjin 300072 (China)
2011-08-01
Highlights: > We propose a novel two phase lattice model of catalyst layer in PEMFC. > The model features a catalyst phase and a mixed ionomer and pores phase. > Transport and electrochemical reaction in the lattice are simulated. > The model enables more accurate results than pore-solid two phase model. > Profiles of oxygen level and reaction rate across catalyst layer vary with cell current. - Abstract: A lattice model of catalyst layer in proton exchange membrane fuel cells (PEMFCs), consisting of randomly distributed catalyst phase (C phase) and mixed ionomer-pore phase (IP phase), was established by means of Monte Carlo method. Transport and electrochemical reactions in the model catalyst layer were calculated. The newly proposed C-IP model was compared with previously established pore-solid two phase model. The variation of oxygen level and reaction rate along the thickness of catalyst layer with cell current was discussed. The effect of ionomer distribution across catalyst layer was studied by comparing profiles of oxygen level, reaction rate and overpotential, as well as corresponding polarization curves.
High dimensions - a new approach to fermionic lattice models
International Nuclear Information System (INIS)
Vollhardt, D.
1991-01-01
The limit of high spatial dimensions d, which is well-established in the theory of classical and localized spin models, is shown to be a fruitful approach also to itinerant fermion systems, such as the Hubbard model and the periodic Anderson model. Many investigations which are probability difficult in finite dimensions, become tractable in d=∞. At the same time essential features of systems in d=3 and even lower dimensions are very well described by the results obtained in d=∞. A wide range of applications of this new concept (e.g., in perturbation theory, Fermi liquid theory, variational approaches, exact results, etc.) is discussed and the state-of-the-art is reviewed. (orig.)
Thermo-magnetic effects in quark matter: Nambu-Jona-Lasinio model constrained by lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Farias, Ricardo L.S. [Universidade Federal de Santa Maria, Departamento de Fisica, Santa Maria, RS (Brazil); Kent State University, Physics Department, Kent, OH (United States); Timoteo, Varese S. [Universidade Estadual de Campinas (UNICAMP), Grupo de Optica e Modelagem Numerica (GOMNI), Faculdade de Tecnologia, Limeira, SP (Brazil); Avancini, Sidney S.; Pinto, Marcus B. [Universidade Federal de Santa Catarina, Departamento de Fisica, Florianopolis, Santa Catarina (Brazil); Krein, Gastao [Universidade Estadual Paulista, Instituto de Fisica Teorica, Sao Paulo, SP (Brazil)
2017-05-15
The phenomenon of inverse magnetic catalysis of chiral symmetry in QCD predicted by lattice simulations can be reproduced within the Nambu-Jona-Lasinio model if the coupling G of the model decreases with the strength B of the magnetic field and temperature T. The thermo-magnetic dependence of G(B, T) is obtained by fitting recent lattice QCD predictions for the chiral transition order parameter. Different thermodynamic quantities of magnetized quark matter evaluated with G(B, T) are compared with the ones obtained at constant coupling, G. The model with G(B, T) predicts a more dramatic chiral transition as the field intensity increases. In addition, the pressure and magnetization always increase with B for a given temperature. Being parametrized by four magnetic-field-dependent coefficients and having a rather simple exponential thermal dependence our accurate ansatz for the coupling constant can be easily implemented to improve typical model applications to magnetized quark matter. (orig.)
Cramer, Nick; Swei, Sean Shan-Min; Cheung, Kenny; Teodorescu, Mircea
2015-01-01
This paper presents a modeling and control of aerostructure developed by lattice-based cellular materials/components. The proposed aerostructure concept leverages a building block strategy for lattice-based components which provide great adaptability to varying ight scenarios, the needs of which are essential for in- ight wing shaping control. A decentralized structural control design is proposed that utilizes discrete-time lumped mass transfer matrix method (DT-LM-TMM). The objective is to develop an e ective reduced order model through DT-LM-TMM that can be used to design a decentralized controller for the structural control of a wing. The proposed approach developed in this paper shows that, as far as the performance of overall structural system is concerned, the reduced order model can be as e ective as the full order model in designing an optimal stabilizing controller.
Energy Technology Data Exchange (ETDEWEB)
Zalzale, M. [Laboratory of Construction Materials, Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne (Switzerland); McDonald, P.J., E-mail: p.mcdonald@surrey.ac.uk [Department of Physics, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom)
2012-12-15
The lattice Boltzmann method is used to investigate the permeability of microstructures of cement pastes generated using the numerical models CEMHYD3D (Bentz, 1997) and {mu}IC (Bishnoi and Scrivener, 2009). Results are reported as a function of paste water-to-cement ratio and degree of hydration. The permeability decreases with increasing hydration and decreasing water-to-cement ratio in agreement with experiment. However the permeability is larger than the experimental data recorded using beam bending methods (Vichit-Vadakan and Scherer, 2002). Notwithstanding, the lattice Boltzmann results compare favourably with alternate numerical methods of permeability calculation for cement model microstructures. In addition, we show early results for the liquid/vapour capillary adsorption and desorption isotherms in the same model {mu}IC structures. The broad features of the experimental capillary porosity isotherm are reproduced, although further work is required to adequately parameterise the model.
The Lattice and Thermal Radiation Conductivity of Thermal Barrier Coatings: Models and Experiments
Zhu, Dongming; Spuckler, Charles M.
2010-01-01
The lattice and radiation conductivity of ZrO2-Y2O3 thermal barrier coatings was evaluated using a laser heat flux approach. A diffusion model has been established to correlate the coating apparent thermal conductivity to the lattice and radiation conductivity. The radiation conductivity component can be expressed as a function of temperature, coating material scattering, and absorption properties. High temperature scattering and absorption of the coating systems can be also derived based on the testing results using the modeling approach. A comparison has been made for the gray and nongray coating models in the plasma-sprayed thermal barrier coatings. The model prediction is found to have a good agreement with experimental observations.
Fused integrable lattice models with quantum impurities and open boundaries
International Nuclear Information System (INIS)
Doikou, Anastasia
2003-01-01
The alternating integrable spin chain and the RSOS(q 1 ,q 2 ;p) model in the presence of a quantum impurity are investigated. The boundary free energy due to the impurity is derived, the ratios of the corresponding g functions at low and high temperature are specified and their relevance to boundary flows in unitary minimal and generalized coset models is discussed. Finally, the alternating spin chain with diagonal and non-diagonal integrable boundaries is studied, and the corresponding boundary free energy and g functions are derived
A mass-conserving multiphase lattice Boltzmann model for simulation of multiphase flows
Niu, Xiao-Dong; Li, You; Ma, Yi-Ren; Chen, Mu-Feng; Li, Xiang; Li, Qiao-Zhong
2018-01-01
In this study, a mass-conserving multiphase lattice Boltzmann (LB) model is proposed for simulating the multiphase flows. The proposed model developed in the present study is to improve the model of Shao et al. ["Free-energy-based lattice Boltzmann model for simulation of multiphase flows with density contrast," Phys. Rev. E 89, 033309 (2014)] by introducing a mass correction term in the lattice Boltzmann model for the interface. The model of Shao et al. [(the improved Zheng-Shu-Chew (Z-S-C model)] correctly considers the effect of the local density variation in momentum equation and has an obvious improvement over the Zheng-Shu-Chew (Z-S-C) model ["A lattice Boltzmann model for multiphase flows with large density ratio," J. Comput. Phys. 218(1), 353-371 (2006)] in terms of solution accuracy. However, due to the physical diffusion and numerical dissipation, the total mass of each fluid phase cannot be conserved correctly. To solve this problem, a mass correction term, which is similar to the one proposed by Wang et al. ["A mass-conserved diffuse interface method and its application for incompressible multiphase flows with large density ratio," J. Comput. Phys. 290, 336-351 (2015)], is introduced into the lattice Boltzmann equation for the interface to compensate the mass losses or offset the mass increase. Meanwhile, to implement the wetting boundary condition and the contact angle, a geometric formulation and a local force are incorporated into the present mass-conserving LB model. The proposed model is validated by verifying the Laplace law, simulating both one and two aligned droplets splashing onto a liquid film, droplets standing on an ideal wall, droplets with different wettability splashing onto smooth wax, and bubbles rising under buoyancy. Numerical results show that the proposed model can correctly simulate multiphase flows. It was found that the mass is well-conserved in all cases considered by the model developed in the present study. The developed
Line and lattice networks under deterministic interference models
Goseling, Jasper; Gastpar, Michael; Weber, Jos H.
Capacity bounds are compared for four different deterministic models of wireless networks, representing four different ways of handling broadcast and superposition in the physical layer. In particular, the transport capacity under a multiple unicast traffic pattern is studied for a 1-D network of
The standard Higgs-model on the lattice
International Nuclear Information System (INIS)
Montvay, I.
1985-06-01
Some recent Monte Carlo calcuations in the SU(2) Higgs-model with a scalar doublet field are reviewed. Questions about the dependence on the scalar self-coupling are discussed in the framework of a strong self-coupling expansion. The numerical results are consistent with an asymptotically free continuum limit at vanishing bare gauge coupling. (orig.)
Higgs-Yukawa model in chirally-invariant lattice field theory
Bulava, John; Jansen, Karl; Kallarackal, Jim; Knippschild, Bastian; Lin, C.-J.David; Nagai, Kei-Ichi; Nagy, Attila; Ogawa, Kenji
2013-01-01
Non-perturbative numerical lattice studies of the Higgs-Yukawa sector of the standard model with exact chiral symmetry are reviewed. In particular, we discuss bounds on the Higgs boson mass at the standard model top quark mass, and in the presence of heavy fermions. We present a comprehensive study of the phase structure of the theory at weak and very strong values of the Yukawa coupling as well as at non-zero temperature.
Entropic lattice Boltzmann model for charged leaky dielectric multiphase fluids in electrified jets.
Lauricella, Marco; Melchionna, Simone; Montessori, Andrea; Pisignano, Dario; Pontrelli, Giuseppe; Succi, Sauro
2018-03-01
We present a lattice Boltzmann model for charged leaky dielectric multiphase fluids in the context of electrified jet simulations, which are of interest for a number of production technologies including electrospinning. The role of nonlinear rheology on the dynamics of electrified jets is considered by exploiting the Carreau model for pseudoplastic fluids. We report exploratory simulations of charged droplets at rest and under a constant electric field, and we provide results for charged jet formation under electrospinning conditions.
Higgs mass bounds from a chirally invariant lattice Higgs-Yukawa model with overlap fermions
International Nuclear Information System (INIS)
Gerhold, Philipp; Kallarackal, Jim
2008-10-01
We study the parameter dependence of the Higgs mass in a chirally invariant lattice Higgs-Yukawa model emulating the same Higgs-fermion coupling structure as in the Higgs sector of the electroweak Standard Model. Eventually, the aim is to establish upper and lower Higgs mass bounds. Here we present our preliminary results on the lower Higgs mass bound at several selected values for the cutoff and give a brief outlook towards the upper Higgs mass bound. (orig.)
Higgs-Yukawa model in chirally-invariant lattice field theory
Energy Technology Data Exchange (ETDEWEB)
Bulava, John [CERN, Geneva (Switzerland). Physics Department; Gerhold, Philipp; Kallarackal, Jim; Nagy, Attila [Humboldt Univ. Berlin (Germany). Inst. fuer Physik; Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Knippschild, Bastian [National Taiwan Univ., Taipei (China). Dept. of Physics; Lin, C.J. David [National Chiao-Tung Univ., Hsinchu (China). Inst. of Physics; National Centre for Theoretical Sciences, Hsinchu (China). Div. of Physics; Nagai, Kei-Ichi [Nagoya Univ., Nagoya, Aichi (Japan). Kobayashi-Maskawa Institute; Ogawa, Kenji [Chung-Yuan Christian Univ., Chung-Li (China). Dept. of Physics
2012-10-15
Non-perturbative numerical lattice studies of the Higgs-Yukawa sector of the standard model with exact chiral symmetry are reviewed. In particular, we discuss bounds on the Higgs boson mass at the standard model top quark mass, and in the presence of heavy fermions. We present a comprehensive study of the phase structure of the theory at weak and very strong values of the Yukawa coupling as well as at non-zero temperature.
Traveling waves and spreading speed on a lattice model with age structure
Directory of Open Access Journals (Sweden)
Zongyi Wang
2012-09-01
Full Text Available In this article, we study a lattice differential model for a single species with distributed age-structure in an infinite patchy environment. Using method of approaches by Diekmann and Thieme, we develop a comparison principle and construct a suitable sub-solution to the given model, and show that there exists a spreading speed of the system which in fact coincides with the minimal wave speed.
N = 2 two dimensional Wess-Zumino model on the lattice
International Nuclear Information System (INIS)
Elitzur, S.; Schwimmer, A.
1983-04-01
A lattice version of the N = 2 SUSY two dimensional Wess-Zumino model was constructed and studied. The correct continuum limit is checked in perturbation theory. The strong coupling limit is defined and investigated. We find that the ground state of the model has zero energy and infinite degeneracy. The connection between this degeneracy and the properties of the Nicolai-Parisi-Sourlas transformation is discussed. (author)
Properties of lattice gauge theory models at low temperatures
International Nuclear Information System (INIS)
Mack, G.
1980-01-01
The Z(N) theory of quark confinement is discussed and how fluctuations of Z(N) gauge fields may continue to be important in the continuum limit. Existence of a model in four dimensions is pointed out in which confinement of (scalar) quarks can be shown to persist in the continuum limit. This article is based on the author's Cargese lectures 1979. Some of its results are published here for the first time. (orig.) 891 HSI/orig. 892 MKO
Stochastic quantization of field theories on the lattice and supersymmetrical models
International Nuclear Information System (INIS)
Aldazabal, Gerardo.
1984-01-01
Several aspects of the stochastic quantization method are considered. Specifically, field theories on the lattice and supersymmetrical models are studied. A non-linear sigma model is studied firstly, and it is shown that it is possible to obtain evolution equations written directly for invariant quantities. These ideas are generalized to obtain Langevin equations for the Wilson loops of non-abelian lattice gauge theories U (N) and SU (N). In order to write these equations, some different ways of introducing the constraints which the fields must satisfy are discussed. It is natural to have a strong coupling expansion in these equations. The correspondence with quantum field theory is established, and it is noticed that at all orders in the perturbation theory, Langevin equations reduce to Schwinger-Dyson equations. From another point of view, stochastic quantization is applied to large N matrix models on the lattice. As a result, a simple and systematic way of building reduced models is found. Referring to stochastic quantization in supersymmetric theories, a simple supersymmetric model is studied. It is shown that it is possible to write an evolution equation for the superfield wich leads to quantum field theory results in equilibrium. As the Langevin equation preserves supersymmetry, the property of dimensional reduction known for the quantum model is shown to be valid at all times. (M.E.L.) [es
Focusing behavior of the fractal vector optical fields designed by fractal lattice growth model.
Gao, Xu-Zhen; Pan, Yue; Zhao, Meng-Dan; Zhang, Guan-Lin; Zhang, Yu; Tu, Chenghou; Li, Yongnan; Wang, Hui-Tian
2018-01-22
We introduce a general fractal lattice growth model, significantly expanding the application scope of the fractal in the realm of optics. This model can be applied to construct various kinds of fractal "lattices" and then to achieve the design of a great diversity of fractal vector optical fields (F-VOFs) combinating with various "bases". We also experimentally generate the F-VOFs and explore their universal focusing behaviors. Multiple focal spots can be flexibly enginnered, and the optical tweezers experiment validates the simulated tight focusing fields, which means that this model allows the diversity of the focal patterns to flexibly trap and manipulate micrometer-sized particles. Furthermore, the recovery performance of the F-VOFs is also studied when the input fields and spatial frequency spectrum are obstructed, and the results confirm the robustness of the F-VOFs in both focusing and imaging processes, which is very useful in information transmission.
Phase structure of the O(n) model on a random lattice for n > 2
DEFF Research Database (Denmark)
Durhuus, B.; Kristjansen, C.
1997-01-01
We show that coarse graining arguments invented for the analysis of multi-spin systems on a randomly triangulated surface apply also to the O(n) model on a random lattice. These arguments imply that if the model has a critical point with diverging string susceptibility, then either γ = +1....../2 or there exists a dual critical point with negative string susceptibility exponent, γ̃, related to γ by γ = γ̃/γ̃-1. Exploiting the exact solution of the O(n) model on a random lattice we show that both situations are realized for n > 2 and that the possible dual pairs of string susceptibility exponents are given...... by (γ̃, γ) = (-1/m, 1/m+1), m = 2, 3, . . . We also show that at the critical points with positive string susceptibility exponent the average number of loops on the surface diverges while the average length of a single loop stays finite....
Fission product model for lattice calculation of high conversion boiling water reactor
International Nuclear Information System (INIS)
Iijima, S.; Yoshida, T.; Yamamoto, T.
1988-01-01
A high precision fission product model for boiling water reactor (BWR) lattice calculation was developed, which consists of 45 nuclides to be treated explicitly and one nonsaturating pseudo nuclide. This model is applied to a high conversion BWR lattice calculation code. From a study based on a three-energy-group calculation of fission product poisoning due to full fission products and explicitly treated nuclides, the multigroup capture cross sections and the effective fission yields of the pseudo nuclide are determined, which do not depend on fuel types or reactor operating conditions for a good approximation. Apart from nuclear data uncertainties, the model and the derived pseudo nuclide constants would predict the fission product reactivity within an error of 0.1% Δk at high burnup
Loop algorithms for quantum simulations of fermion models on lattices
International Nuclear Information System (INIS)
Kawashima, N.; Gubernatis, J.E.; Evertz, H.G.
1994-01-01
Two cluster algorithms, based on constructing and flipping loops, are presented for world-line quantum Monte Carlo simulations of fermions and are tested on the one-dimensional repulsive Hubbard model. We call these algorithms the loop-flip and loop-exchange algorithms. For these two algorithms and the standard world-line algorithm, we calculated the autocorrelation times for various physical quantities and found that the ordinary world-line algorithm, which uses only local moves, suffers from very long correlation times that makes not only the estimate of the error difficult but also the estimate of the average values themselves difficult. These difficulties are especially severe in the low-temperature, large-U regime. In contrast, we find that new algorithms, when used alone or in combinations with themselves and the standard algorithm, can have significantly smaller autocorrelation times, in some cases being smaller by three orders of magnitude. The new algorithms, which use nonlocal moves, are discussed from the point of view of a general prescription for developing cluster algorithms. The loop-flip algorithm is also shown to be ergodic and to belong to the grand canonical ensemble. Extensions to other models and higher dimensions are briefly discussed
Monte Carlo study of the double and super-exchange model with lattice distortion
Energy Technology Data Exchange (ETDEWEB)
Suarez, J R; Vallejo, E; Navarro, O [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-360, 04510 Mexico D. F. (Mexico); Avignon, M, E-mail: jrsuarez@iim.unam.m [Institut Neel, Centre National de la Recherche Scientifique (CNRS) and Universite Joseph Fourier, BP 166, 38042 Grenoble Cedex 9 (France)
2009-05-01
In this work a magneto-elastic phase transition was obtained in a linear chain due to the interplay between magnetism and lattice distortion in a double and super-exchange model. It is considered a linear chain consisting of localized classical spins interacting with itinerant electrons. Due to the double exchange interaction, localized spins tend to align ferromagnetically. This ferromagnetic tendency is expected to be frustrated by anti-ferromagnetic super-exchange interactions between neighbor localized spins. Additionally, lattice parameter is allowed to have small changes, which contributes harmonically to the energy of the system. Phase diagram is obtained as a function of the electron density and the super-exchange interaction using a Monte Carlo minimization. At low super-exchange interaction energy phase transition between electron-full ferromagnetic distorted and electron-empty anti-ferromagnetic undistorted phases occurs. In this case all electrons and lattice distortions were found within the ferromagnetic domain. For high super-exchange interaction energy, phase transition between two site distorted periodic arrangement of independent magnetic polarons ordered anti-ferromagnetically and the electron-empty anti-ferromagnetic undistorted phase was found. For this high interaction energy, Wigner crystallization, lattice distortion and charge distribution inside two-site polarons were obtained.
Time-dependent perturbation theory for nonequilibrium lattice models
International Nuclear Information System (INIS)
Jensen, I.; Dickman, R.
1993-01-01
The authors develop a time-dependent perturbation theory for nonequilibrium interacting particle systems. They focus on models such as the contact process which evolve via destruction and autocatalytic creation of particles. At a critical value of the destruction rate there is a continuous phase transition between an active steady state and the vacuum state, which is absorbing. They present several methods for deriving series for the evolution starting from a single seed particle, including expansions for the ultimate survival probability in the super- and subcritical regions, expansions for the average number of particles in the subcritical region, and short-time expansions. Algorithms for computer generation of the various expansions are presented. Rather long series (24 terms or more) and precise estimates of critical parameters are presented. 45 refs., 4 figs., 9 tabs
Molecular Thermodynamic Modeling and Design of Microencapsulation Systems for Drug Delivery
DEFF Research Database (Denmark)
Abildskov, Jens; O’Connell, John P.
2011-01-01
is based on fundamental thermodynamic relations and group contributions to properties of pure species (solvent, active ingredient and polymer) and their mixtures. The method is intended for pharmaceuticals with complex molecular structures, for which limited experimental information is known. Case studies......A systematic design strategy is given for computer-aided design of microparticle drug-delivery systems produced by solvent evaporation. In particular, design of solvents, polymer material, and external phase composition are considered for the case when the active ingredient is known. The procedure...... of solvent design are given....
International Nuclear Information System (INIS)
Creutz, M.
1984-01-01
After reviewing some recent developments in supercomputer access, the author discusses a few areas where perturbation theory and lattice gauge simulations make contact. The author concludes with a brief discussion of a deterministic dynamics for the Ising model. This may be useful for numerical studies of nonequilibrium phenomena. 13 references
Energy Technology Data Exchange (ETDEWEB)
Saxena, Abhishek, E-mail: asaxena@lke.mavt.ethz.ch [ETH Zurich, Laboratory for Nuclear Energy Systems, Department of Mechanical and Process Engineering, Sonneggstrasse 3, 8092 Zürich (Switzerland); Zboray, Robert [Laboratory for Thermal-hydraulics, Nuclear Energy and Safety Department, Paul Scherrer Institute, 5232 Villigen PSI (Switzerland); Prasser, Horst-Michael [ETH Zurich, Laboratory for Nuclear Energy Systems, Department of Mechanical and Process Engineering, Sonneggstrasse 3, 8092 Zürich (Switzerland); Laboratory for Thermal-hydraulics, Nuclear Energy and Safety Department, Paul Scherrer Institute, 5232 Villigen PSI (Switzerland)
2016-04-01
High conversion light water reactors (HCLWR) having triangular, tight-lattice fuels bundles could enable improved fuel utilization compared to present day LWRs. However, the efficient cooling of a tight lattice bundle has to be still proven. Major concern is the avoidance of high-quality boiling crisis (film dry-out) by the use of efficient functional spacers. For this reason, we have carried out experiments on adiabatic, air-water annular two-phase flows in a tight-lattice, triangular fuel bundle model using generic spacers. A high-spatial-resolution, non-intrusive measurement technology, cold neutron tomography, has been utilized to resolve the distribution of the liquid film thickness on the virtual fuel pin surfaces. Unsteady CFD simulations have also been performed to replicate and compare with the experiments using the commercial code STAR-CCM+. Large eddies have been resolved on the grid level to capture the dominant unsteady flow features expected to drive the liquid film thickness distribution downstream of a spacer while the subgrid scales have been modeled using the Wall Adapting Local Eddy (WALE) subgrid model. A Volume of Fluid (VOF) method, which directly tracks the interface and does away with closure relationship models for interfacial exchange terms, has also been employed. The present paper shows first comparison of the measurement with the simulation results.
The lattice Boltzmann model for the second-order Benjamin–Ono equations
International Nuclear Information System (INIS)
Lai, Huilin; Ma, Changfeng
2010-01-01
In this paper, in order to extend the lattice Boltzmann method to deal with more complicated nonlinear equations, we propose a 1D lattice Boltzmann scheme with an amending function for the second-order (1 + 1)-dimensional Benjamin–Ono equation. With the Taylor expansion and the Chapman–Enskog expansion, the governing evolution equation is recovered correctly from the continuous Boltzmann equation. The equilibrium distribution function and the amending function are obtained. Numerical simulations are carried out for the 'good' Boussinesq equation and the 'bad' one to validate the proposed model. It is found that the numerical results agree well with the analytical solutions. The present model can be used to solve more kinds of nonlinear partial differential equations
Minkowski space pion model inspired by lattice QCD running quark mass
Energy Technology Data Exchange (ETDEWEB)
Mello, Clayton S. [Instituto Tecnológico de Aeronáutica, DCTA, 12.228-900 São José dos Campos, SP (Brazil); Melo, J.P.B.C. de [Laboratório de Física Teórica e Computacional – LFTC, Universidade Cruzeiro do Sul, 01506-000 São Paulo, SP (Brazil); Frederico, T., E-mail: tobias@ita.br [Instituto Tecnológico de Aeronáutica, DCTA, 12.228-900 São José dos Campos, SP (Brazil)
2017-03-10
The pion structure in Minkowski space is described in terms of an analytic model of the Bethe–Salpeter amplitude combined with Euclidean Lattice QCD results. The model is physically motivated to take into account the running quark mass, which is fitted to Lattice QCD data. The pion pseudoscalar vertex is associated to the quark mass function, as dictated by dynamical chiral symmetry breaking requirements in the limit of vanishing current quark mass. The quark propagator is analyzed in terms of a spectral representation, and it shows a violation of the positivity constraints. The integral representation of the pion Bethe–Salpeter amplitude is also built. The pion space-like electromagnetic form factor is calculated with a quark electromagnetic current, which satisfies the Ward–Takahashi identity to ensure current conservation. The results for the form factor and weak decay constant are found to be consistent with the experimental data.
Minkowski space pion model inspired by lattice QCD running quark mass
Directory of Open Access Journals (Sweden)
Clayton S. Mello
2017-03-01
Full Text Available The pion structure in Minkowski space is described in terms of an analytic model of the Bethe–Salpeter amplitude combined with Euclidean Lattice QCD results. The model is physically motivated to take into account the running quark mass, which is fitted to Lattice QCD data. The pion pseudoscalar vertex is associated to the quark mass function, as dictated by dynamical chiral symmetry breaking requirements in the limit of vanishing current quark mass. The quark propagator is analyzed in terms of a spectral representation, and it shows a violation of the positivity constraints. The integral representation of the pion Bethe–Salpeter amplitude is also built. The pion space-like electromagnetic form factor is calculated with a quark electromagnetic current, which satisfies the Ward–Takahashi identity to ensure current conservation. The results for the form factor and weak decay constant are found to be consistent with the experimental data.
Non-perturbative effects in two-dimensional lattice O(N) models
International Nuclear Information System (INIS)
Ogilvie, M.C.; Maryland Univ., College Park
1981-01-01
Non-abelian analogues of Kosterlitz-Thouless vortices may have important effects in two-dimensional lattice spin systems with O(N) symmetries. Renormalization group equations which include these effects are developed in two ways. The first set of equations extends the renormalization group equations of Kosterlitz to 0(N) spin systems, in a form suggested by Cardy and Hamber. The second is derived from a Villain-type 0(N) model using Migdal's recursion relations. Using these equations, the part played by topological excitations int he crossover from weak to strong coupling behavior is studied. Another effect which influences crossover behavior is also discussed; irrelevant operators which occur naturally in lattice theories can make important contributions to the renormalization group flow in the crossover region. When combined with conventional perturbative results, these two effects may explain the observed crossover behavior of these models. (orig.)
Wang, Yunong; Ge, Hongxia; Cheng, Rongjun
2017-11-01
In this paper, a lattice hydrodynamic model is derived considering the delayed-feedback control influence of optimal flux for forward looking sites on a single-lane road which includes more comprehensive information. The control method is used to analyze the stability of the model. The critical condition for the linear steady traffic flow is deduced and the numerical simulation is carried out to investigate the advantage of the proposed model with and without the effect of optimal flux for forward looking sites. Moreover it indicates that the characteristic of the model can lead to a lower energy consumption in traffic system. The results are consistent with the theoretical analysis correspondingly.
Some application of the model of partition points on a one-dimensional lattice
International Nuclear Information System (INIS)
Mejdani, R.
1991-07-01
We have shown that by using a model of the gas of partition points on one-dimensional lattice, we can find some results about the enzyme kinetics or the average domain-size, which we have obtained before by using a correlated Walks' theory or a probabilistic (combinatoric) way. We have discussed also the problem related with the spread of an infection of disease and the stochastic model of partition points. We think that this model, as a very simple model and mathematically transparent, can be advantageous for other theoretical investigations in chemistry or modern biology. (author). 14 refs, 6 figs, 1 tab
Ordering phenomena and non-equilibrium properties of lattice gas models
International Nuclear Information System (INIS)
Fiig, T.
1994-03-01
This report falls within the general field of ordering processes and non-equilibrium properties of lattice gas models. The theory of diffuse scattering of lattice gas models originating from a random distribution of clusters is considered. We obtain relations between the diffuse part of the structure factor S dif (q), the correlation function C(r), and the size distribution of clusters D(n). For a number of distributions we calculate S dif (q) exactly in one dimension, and discuss the possibility for a Lorentzian and a Lorentzian square lineshape to arise. We discuss the two- and three-dimensional oxygen ordering processes in the high T c superconductor YBa 2 Cu 3 O 6+x based on a simple anisotropic lattice gas model. We calculate the structural phase diagram by Monte Carlo simulation and compared the results with experimental data. The structure factor of the oxygen ordering properties has been calculated in both two and three dimensions by Monte Carlo simulation. We report on results obtained from large scale computations on the Connection Machine, which are in excellent agreement with recent neutron diffraction data. In addition we consider the effect of the diffusive motion of metal-ion dopants on the oxygen ordering properties on YBa 2 Cu 3 O 6+x . The stationary properties of metastability in long-range interaction models are studied by application of a constrained transfer matrix (CTM) formalism. The model considered, which exhibits several metastable states, is an extension of the Blume Capel model to include weak long-range interactions. We show, that the decay rate of the metastable states is closely related to the imaginary part of the equilibrium free-energy density obtained from the CTM formalism. We discuss a class of lattice gas model for dissipative transport in the framework of a Langevin description, which is capable of producing power law spectra for the density fluctuations. We compare with numerical results obtained from simulations of a
Lattice Boltzmann model for three-dimensional decaying homogeneous isotropic turbulence
International Nuclear Information System (INIS)
Xu Hui; Tao Wenquan; Zhang Yan
2009-01-01
We implement a lattice Boltzmann method (LBM) for decaying homogeneous isotropic turbulence based on an analogous Galerkin filter and focus on the fundamental statistical isotropic property. This regularized method is constructed based on orthogonal Hermite polynomial space. For decaying homogeneous isotropic turbulence, this regularized method can simulate the isotropic property very well. Numerical studies demonstrate that the novel regularized LBM is a promising approximation of turbulent fluid flows, which paves the way for coupling various turbulent models with LBM
Critical phase for the antiferromagnetic Z(5) model on a square lattice
International Nuclear Information System (INIS)
Baltar, V.L.; Carneiro, G.M.; Pol, M.E.; Zagury, N.
1983-04-01
The existence of a critical phase for the antiferromagnetic Z(5) model on a square lattice is suggested based on results of Monte Carlo (MC) simulations and of Migdal Kadanoff Renormalization Group calculations (MKRG). The MKRG simulates a line of fixed points which it is interpreted as the locus of attraction of a critical phase. The MC simulations are compatible with this interpretation. (Author) [pt
Investigation of the vacuum structure of the Georgi-Glashow model on the lattice
International Nuclear Information System (INIS)
Bornyakov, V.G.; Ilgenfritz, E.M.; Mitrjushkin, V.K.; Zadorozhny, A.M.; Mueller-Preussker, M.
1988-08-01
Distributions and correlations of magnetic fluxes as well as correlations between magnetic fluxes and other local observables are calculated numerically in order to explain the phase structure of the 4D Georgi-Glashow model on the lattice. We use and compare different definitions of magnetic fluxes. The data suggest a simple picture characterizing typical magnetic fluctuations in different regions of the phase space. A relaxation procedure exposes Abelian monopole-loop configurations in one of the phases. (author). 21 refs, 12 figs
Color Dielectric Models from the Lattice SU(N)c Gauge Theory
International Nuclear Information System (INIS)
Arodz, H.; Pirner, H.J.
1999-01-01
The idea of coarse-grained gluon field is discussed. We recall motivation for introducing such a field. Next, we outline the approach to small momenta limit of lattice coarse-grained gluon field presented in our paper hep-ph/9803392. This limit points to color dielectric type models with a number of scalar and tensor fields instead of single scalar dielectric field. (author)
Hamiltonian and potentials in derivative pricing models: exact results and lattice simulations
Baaquie, Belal E.; Corianò, Claudio; Srikant, Marakani
2004-03-01
The pricing of options, warrants and other derivative securities is one of the great success of financial economics. These financial products can be modeled and simulated using quantum mechanical instruments based on a Hamiltonian formulation. We show here some applications of these methods for various potentials, which we have simulated via lattice Langevin and Monte Carlo algorithms, to the pricing of options. We focus on barrier or path dependent options, showing in some detail the computational strategies involved.
Model for a Ferromagnetic Quantum Critical Point in a 1D Kondo Lattice
Komijani, Yashar; Coleman, Piers
2018-04-01
Motivated by recent experiments, we study a quasi-one-dimensional model of a Kondo lattice with ferromagnetic coupling between the spins. Using bosonization and dynamical large-N techniques, we establish the presence of a Fermi liquid and a magnetic phase separated by a local quantum critical point, governed by the Kondo breakdown picture. Thermodynamic properties are studied and a gapless charged mode at the quantum critical point is highlighted.
Magnetic properties of S=l/2 antiferromagnetic XXZ model on the Shastry-Sutherland lattices
International Nuclear Information System (INIS)
Suzuki, Takafumi; Tomita, Yusuke; Kawashima, Naoki
2010-01-01
We study magnetic properties of the S=l/2 Ising-like XXZ model on the Shastry-Sutherland lattices considering the effect of long range interactions. By performing quantum Monte Carlo simulations, we find that magnetization plateau phases appear at one-half and one-third of the saturation magnetization. We also study the finite temperature transition to the magnetic plateau phases and discuss the universality class of the transition.
Analysing the origin of long-range interactions in proteins using lattice models
Directory of Open Access Journals (Sweden)
Unger Ron
2009-01-01
Full Text Available Abstract Background Long-range communication is very common in proteins but the physical basis of this phenomenon remains unclear. In order to gain insight into this problem, we decided to explore whether long-range interactions exist in lattice models of proteins. Lattice models of proteins have proven to capture some of the basic properties of real proteins and, thus, can be used for elucidating general principles of protein stability and folding. Results Using a computational version of double-mutant cycle analysis, we show that long-range interactions emerge in lattice models even though they are not an input feature of them. The coupling energy of both short- and long-range pairwise interactions is found to become more positive (destabilizing in a linear fashion with increasing 'contact-frequency', an entropic term that corresponds to the fraction of states in the conformational ensemble of the sequence in which the pair of residues is in contact. A mathematical derivation of the linear dependence of the coupling energy on 'contact-frequency' is provided. Conclusion Our work shows how 'contact-frequency' should be taken into account in attempts to stabilize proteins by introducing (or stabilizing contacts in the native state and/or through 'negative design' of non-native contacts.
Durang, Xavier; Henkel, Malte
2017-12-01
Motivated by an analogy with the spherical model of a ferromagnet, the three Arcetri models are defined. They present new universality classes, either for the growth of interfaces, or else for lattice gases. They are distinct from the common Edwards-Wilkinson and Kardar-Parisi-Zhang universality classes. Their non-equilibrium evolution can be studied by the exact computation of their two-time correlators and responses. In both interpretations, the first model has a critical point in any dimension and shows simple ageing at and below criticality. The exact universal exponents are found. The second and third model are solved at zero temperature, in one dimension, where both show logarithmic sub-ageing, of which several distinct types are identified. Physically, the second model describes a lattice gas and the third model describes interface growth. A clear physical picture on the subsequent time and length scales of the sub-ageing process emerges.
The Kadanoff lower-bound variational renormalization group applied to an SU(2) lattice spin model
International Nuclear Information System (INIS)
Thorleifsson, G.; Damgaard, P.H.
1990-07-01
We apply the variational lower-bound Renormalization Group transformation of Kadanoff to an SU(2) lattice spin model in 2 and 3 dimensions. Even in the one-hypercube framework of this renormalization group transformation the present model is characterised by having an infinite basis of fundamental operators. We investigate whether the lower-bound variational renormalization group transformation yields results stable under truncations of this operator basis. Our results show that for this particular spin model this is not the case. (orig.)
Chiral helimagnetic state in a Kondo lattice model with the Dzyaloshinskii-Moriya interaction
Okumura, Shun; Kato, Yasuyuki; Motome, Yukitoshi
2018-05-01
Monoaxial chiral magnets can form a noncollinear twisted spin structure called the chiral helimagnetic state. We study magnetic properties of such a chiral helimagnetic state, with emphasis on the effect of itinerant electrons. Modeling a monoaxial chiral helimagnet by a one-dimensional Kondo lattice model with the Dzyaloshinskii-Moriya interaction, we perform a variational calculation to elucidate the stable spin configuration in the ground state. We obtain a chiral helimagnetic state as a candidate for the ground state, whose helical pitch is modulated by the model parameters: the Kondo coupling, the Dzyaloshinski-Moriya interaction, and electron filling.
International Nuclear Information System (INIS)
Lin-Jie, Chen; Chang-Feng, Ma
2010-01-01
This paper proposes a lattice Boltzmann model with an amending function for one-dimensional nonlinear partial differential equations (NPDEs) in the form u t + αuu x + βu n u x + γu xx + δu xxx + ζu xxxx = 0. This model is different from existing models because it lets the time step be equivalent to the square of the space step and derives higher accuracy and nonlinear terms in NPDEs. With the Chapman–Enskog expansion, the governing evolution equation is recovered correctly from the continuous Boltzmann equation. The numerical results agree well with the analytical solutions. (general)
Wang, Yunong; Cheng, Rongjun; Ge, Hongxia
2017-08-01
In this paper, a lattice hydrodynamic model is derived considering not only the effect of flow rate difference but also the delayed feedback control signal which including more comprehensive information. The control method is used to analyze the stability of the model. Furthermore, the critical condition for the linear steady traffic flow is deduced and the numerical simulation is carried out to investigate the advantage of the proposed model with and without the effect of flow rate difference and the control signal. The results are consistent with the theoretical analysis correspondingly.
DNA denaturation through a model of the partition points on a one-dimensional lattice
International Nuclear Information System (INIS)
Mejdani, R.; Huseini, H.
1994-08-01
We have shown that by using a model of the partition points gas on a one-dimensional lattice, we can study, besides the saturation curves obtained before for the enzyme kinetics, also the denaturation process, i.e. the breaking of the hydrogen bonds connecting the two strands, under treatment by heat of DNA. We think that this model, as a very simple model and mathematically transparent, can be advantageous for pedagogic goals or other theoretical investigations in chemistry or modern biology. (author). 29 refs, 4 figs
Energy Technology Data Exchange (ETDEWEB)
Borland, M.; Lindberg, R.
2017-06-01
The proposed upgrade of the Advanced Photon Source (APS) to a multibend-achromat lattice requires shorter and much stronger quadrupole magnets than are present in the existing ring. This results in longitudinal gradient profiles that differ significantly from a hard-edge model. Additionally, the lattice assumes the use of five-segment longitudinal gradient dipoles. Under these circumstances, the effects of fringe fields and detailed field distributions are of interest. We evaluated the effect of soft-edge fringe fields on the linear optics and chromaticity, finding that compensation for these effects is readily accomplished. In addition, we evaluated the reliability of standard methods of simulating hardedge nonlinear fringe effects in quadrupoles.
Dias, R. G.; Gouveia, J. D.
2015-11-01
We present a method of construction of exact localized many-body eigenstates of the Hubbard model in decorated lattices, both for U = 0 and U → ∞. These states are localized in what concerns both hole and particle movement. The starting point of the method is the construction of a plaquette or a set of plaquettes with a higher symmetry than that of the whole lattice. Using a simple set of rules, the tight-binding localized state in such a plaquette can be divided, folded and unfolded to new plaquette geometries. This set of rules is also valid for the construction of a localized state for one hole in the U → ∞ limit of the same plaquette, assuming a spin configuration which is a uniform linear combination of all possible permutations of the set of spins in the plaquette.
Shimizu, Yuya; Kuramashi, Yoshinobu
2018-02-01
We have made a detailed study of the phase structure for the lattice Schwinger model with one flavor of Wilson fermion on the (m ,g ) plane. For numerical investigation, we develop a decorated tensor renormalization method for lattice gauge theories with fermions incorporating the Grassmann tensor renormalization. Our algorithm manifestly preserves rotation and reflection symmetries. We find not only a parity-broken phase but also a Berezinskii-Kosterlitz-Thouless (BKT) transition by evaluating the central charge and an expectation value of a projection operator into the parity-odd subspace. The BKT phase boundaries converge into the degenerated doubler pole (m ,g )=(-2 ,0 ), while the parity-breaking transition line ends at the physical pole (m ,g )=(0 ,0 ). In addition, our analysis of scaling dimensions indicates that a conformal field theory with SU(2) symmetry arises on the line of m =-2 .
International Nuclear Information System (INIS)
Ciftcioglu, O.
1991-03-01
Detection of failure in the operational status of a NPP is described. The method uses lattice form of the signal modelling established by means of Kalman filtering methodology. In this approach each lattice parameter is considered to be a state and the minimum variance estimate of the states is performed adaptively by optimal parameter estimation together with fast convergence and favourable statistical properties. In particular, the state covariance is also the covariance of the error committed by that estimate of the state value and the Mahalanobis distance formed for pattern comparison takes x 2 distribution for normally distributed signals. The failure detection is performed after a decision making process by probabilistic assessments based on the statistical information provided. The failure detection system is implemented in multi-channel signal environment of Borssele NPP and its favourable features are demonstrated. (author). 29 refs.; 7 figs
Fermi hyper-netted chain theory on a lattice: The Hubbard model
International Nuclear Information System (INIS)
Wang, X.Q.; Wang, X.Q.G.; Fantoni, S.; Tosatti, E.; Yu Lu.
1990-02-01
We review a new lattice version of Fermi Hyper-Netted Chain method for the study of strongly interacting electrons. The ordinary paramagnetic and the spin density wave functions have been correlated with Jastrow-type and e-d correlations, and the corresponding FHNC equations for the pair distribution function, the one body density matrix and the staggered magnetization are discussed. Results for the 1D chain and 2D square lattice models are presented and compared with the available results obtained within Quantum Monte Carlo, variational Monte Carlo and exact diagonalization of a 4x4 Hubbard cluster. Particularly interesting are the strong effects of e-d correlations on E/Nt and on the momentum distribution as well as antiferromagnetic behavior away from half filling found in our FHNC calculations in agreement with other studies. (author). 35 refs, 8 figs, 2 tabs
The equivalent thermal conductivity of lattice core sandwich structure: A predictive model
International Nuclear Information System (INIS)
Cheng, Xiangmeng; Wei, Kai; He, Rujie; Pei, Yongmao; Fang, Daining
2016-01-01
Highlights: • A predictive model of the equivalent thermal conductivity was established. • Both the heat conduction and radiation were considered. • The predictive results were in good agreement with experiment and FEM. • Some methods for improving the thermal protection performance were proposed. - Abstract: The equivalent thermal conductivity of lattice core sandwich structure was predicted using a novel model. The predictive results were in good agreement with experimental and Finite Element Method results. The thermal conductivity of the lattice core sandwich structure was attributed to both core conduction and radiation. The core conduction caused thermal conductivity only relied on the relative density of the structure. And the radiation caused thermal conductivity increased linearly with the thickness of the core. It was found that the equivalent thermal conductivity of the lattice core sandwich structure showed a highly dependent relationship on temperature. At low temperatures, the structure exhibited a nearly thermal insulated behavior. With the temperature increasing, the thermal conductivity of the structure increased owing to radiation. Therefore, some attempts, such as reducing the emissivity of the core or designing multilayered structure, are believe to be of benefit for improving the thermal protection performance of the structure at high temperatures.
Directory of Open Access Journals (Sweden)
Martin Gregory T
2004-11-01
Full Text Available Abstract Background Investigation of bioheat transfer problems requires the evaluation of temporal and spatial distributions of temperature. This class of problems has been traditionally addressed using the Pennes bioheat equation. Transport of heat by conduction, and by temperature-dependent, spatially heterogeneous blood perfusion is modeled here using a transport lattice approach. Methods We represent heat transport processes by using a lattice that represents the Pennes bioheat equation in perfused tissues, and diffusion in nonperfused regions. The three layer skin model has a nonperfused viable epidermis, and deeper regions of dermis and subcutaneous tissue with perfusion that is constant or temperature-dependent. Two cases are considered: (1 surface contact heating and (2 spatially distributed heating. The model is relevant to the prediction of the transient and steady state temperature rise for different methods of power deposition within the skin. Accumulated thermal damage is estimated by using an Arrhenius type rate equation at locations where viable tissue temperature exceeds 42°C. Prediction of spatial temperature distributions is also illustrated with a two-dimensional model of skin created from a histological image. Results The transport lattice approach was validated by comparison with an analytical solution for a slab with homogeneous thermal properties and spatially distributed uniform sink held at constant temperatures at the ends. For typical transcutaneous blood gas sensing conditions the estimated damage is small, even with prolonged skin contact to a 45°C surface. Spatial heterogeneity in skin thermal properties leads to a non-uniform temperature distribution during a 10 GHz electromagnetic field exposure. A realistic two-dimensional model of the skin shows that tissue heterogeneity does not lead to a significant local temperature increase when heated by a hot wire tip. Conclusions The heat transport system model of the
Comprehensive modeling of solid phase epitaxial growth using Lattice Kinetic Monte Carlo
International Nuclear Information System (INIS)
Martin-Bragado, Ignacio
2013-01-01
Damage evolution of irradiated silicon is, and has been, a topic of interest for the last decades for its applications to the semiconductor industry. In particular, sometimes, the damage is heavy enough to collapse the lattice and to locally amorphize the silicon, while in other cases amorphization is introduced explicitly to improve other implanted profiles. Subsequent annealing of the implanted samples heals the amorphized regions through Solid Phase Epitaxial Regrowth (SPER). SPER is a complicated process. It is anisotropic, it generates defects in the recrystallized silicon, it has a different amorphous/crystalline (A/C) roughness for each orientation, leaving pits in Si(1 1 0), and in Si(1 1 1) it produces two modes of recrystallization with different rates. The recently developed code MMonCa has been used to introduce a physically-based comprehensive model using Lattice Kinetic Monte Carlo that explains all the above singularities of silicon SPER. The model operates by having, as building blocks, the silicon lattice microconfigurations and their four twins. It detects the local configurations, assigns microscopical growth rates, and reconstructs the positions of the lattice locally with one of those building blocks. The overall results reproduce the (a) anisotropy as a result of the different growth rates, (b) localization of SPER induced defects, (c) roughness trends of the A/C interface, (d) pits on Si(1 1 0) regrown surfaces, and (e) bimodal Si(1 1 1) growth. It also provides physical insights of the nature and shape of deposited defects and how they assist in the occurrence of all the above effects
International Nuclear Information System (INIS)
Tsallis, C.; Levy, S.V.F.
1979-05-01
Two different renormalization-group approaches are used to determine approximate solutions for the paramagnetic-ferromagnetic transition line of the square-lattice bond-dilute first-neighbour-interaction Ising model. (Author) [pt
Menon, Shakti N; Hall, Cameron L; McCue, Scott W; McElwain, D L Sean
2017-10-01
The mechanical behaviour of solid biological tissues has long been described using models based on classical continuum mechanics. However, the classical continuum theories of elasticity and viscoelasticity cannot easily capture the continual remodelling and associated structural changes in biological tissues. Furthermore, models drawn from plasticity theory are difficult to apply and interpret in this context, where there is no equivalent of a yield stress or flow rule. In this work, we describe a novel one-dimensional mathematical model of tissue remodelling based on the multiplicative decomposition of the deformation gradient. We express the mechanical effects of remodelling as an evolution equation for the effective strain, a measure of the difference between the current state and a hypothetical mechanically relaxed state of the tissue. This morphoelastic model combines the simplicity and interpretability of classical viscoelastic models with the versatility of plasticity theory. A novel feature of our model is that while most models describe growth as a continuous quantity, here we begin with discrete cells and develop a continuum representation of lattice remodelling based on an appropriate limit of the behaviour of discrete cells. To demonstrate the utility of our approach, we use this framework to capture qualitative aspects of the continual remodelling observed in fibroblast-populated collagen lattices, in particular its contraction and its subsequent sudden re-expansion when remodelling is interrupted.
Supporting the search for the CEP location with nonlocal PNJL models constrained by lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Contrera, Gustavo A. [IFLP, UNLP, CONICET, Facultad de Ciencias Exactas, La Plata (Argentina); Gravitation, Astrophysics and Cosmology Group, FCAyG, UNLP, La Plata (Argentina); CONICET, Buenos Aires (Argentina); Grunfeld, A.G. [CONICET, Buenos Aires (Argentina); Comision Nacional de Energia Atomica, Departamento de Fisica, Buenos Aires (Argentina); Blaschke, David [University of Wroclaw, Institute of Theoretical Physics, Wroclaw (Poland); Joint Institute for Nuclear Research, Moscow Region (Russian Federation); National Research Nuclear University (MEPhI), Moscow (Russian Federation)
2016-08-15
We investigate the possible location of the critical endpoint in the QCD phase diagram based on nonlocal covariant PNJL models including a vector interaction channel. The form factors of the covariant interaction are constrained by lattice QCD data for the quark propagator. The comparison of our results for the pressure including the pion contribution and the scaled pressure shift Δ P/T {sup 4} vs. T/T{sub c} with lattice QCD results shows a better agreement when Lorentzian form factors for the nonlocal interactions and the wave function renormalization are considered. The strength of the vector coupling is used as a free parameter which influences results at finite baryochemical potential. It is used to adjust the slope of the pseudocritical temperature of the chiral phase transition at low baryochemical potential and the scaled pressure shift accessible in lattice QCD simulations. Our study, albeit presently performed at the mean-field level, supports the very existence of a critical point and favors its location within a region that is accessible in experiments at the NICA accelerator complex. (orig.)
A new lattice hydrodynamic traffic flow model with a consideration of multi-anticipation effect
International Nuclear Information System (INIS)
Tian Chuan; Sun Di-Hua; Yang Shu-Hong
2011-01-01
We present a new multi-anticipation lattice hydrodynamic model based on the traffic anticipation effect in the real world. Applying the linear stability theory, we obtain the linear stability condition of the model. Through nonlinear analysis, we derive the modified Korteweg-de Vries equation to describe the propagating behaviour of a traffic density wave near the critical point. The good agreement between the simulation results and the analytical results shows that the stability of traffic flow can be enhanced when the multi-anticipation effect is considered. (interdisciplinary physics and related areas of science and technology)
Lattice QCD and physics beyond the Standar Model: an experimentalist perspective
Artuso, Marina
2017-01-01
The new frontier in elementary particle physics is to find evidence for new physics that may lead to a deeper understanding of observations such as the baryon-antibaryon asymmetry of the universe, mass hierarchy, dark matter, or dark energy to name a few. Flavor physics provides a wealth of opportunities to find such signatures, and a vast body of data taken at e+e- b-factories and at hadron machines has provided valuable information, and a few tantalizing ``tensions'' with respect to the Standard Model predictions. While the window for new physics is still open, the chance that its manifestations will be subtle is very real. A vibrant experimental program is ongoing, and significant upgrades, such as the upgraded LHCb experiment at LHC and Belle 2 at KEKb, are imminent. One of the challenges in extracting new physics from flavor physics data is the need to relate observed hadron decays to fundamental particles and interactions. The continuous improvement of Lattice QCD predictions is a key element to achieve success in this quest. Improvements in algorithms and hardware have led to predictions of increasing precision on several fundamental matrix elements, and the continuous breaking of new grounds, thus allowing a broader spectrum of measurements to become relevant to this quest. An important aspect of the experiment-lattice synergy is a comparison between lattice predictions with experiment for a variety of hadronic quantities. This talk summarizes current synergies between lattice QCD theory and flavor physics experiments, and gives some highlights of expectations from future upgrades. this work was supported by NSF.
Transition point prediction in a multicomponent lattice Boltzmann model: Forcing scheme dependencies
Küllmer, Knut; Krämer, Andreas; Joppich, Wolfgang; Reith, Dirk; Foysi, Holger
2018-02-01
Pseudopotential-based lattice Boltzmann models are widely used for numerical simulations of multiphase flows. In the special case of multicomponent systems, the overall dynamics are characterized by the conservation equations for mass and momentum as well as an additional advection diffusion equation for each component. In the present study, we investigate how the latter is affected by the forcing scheme, i.e., by the way the underlying interparticle forces are incorporated into the lattice Boltzmann equation. By comparing two model formulations for pure multicomponent systems, namely the standard model [X. Shan and G. D. Doolen, J. Stat. Phys. 81, 379 (1995), 10.1007/BF02179985] and the explicit forcing model [M. L. Porter et al., Phys. Rev. E 86, 036701 (2012), 10.1103/PhysRevE.86.036701], we reveal that the diffusion characteristics drastically change. We derive a generalized, potential function-dependent expression for the transition point from the miscible to the immiscible regime and demonstrate that it is shifted between the models. The theoretical predictions for both the transition point and the mutual diffusion coefficient are validated in simulations of static droplets and decaying sinusoidal concentration waves, respectively. To show the universality of our analysis, two common and one new potential function are investigated. As the shift in the diffusion characteristics directly affects the interfacial properties, we additionally show that phenomena related to the interfacial tension such as the modeling of contact angles are influenced as well.
Küllmer, Knut; Krämer, Andreas; Joppich, Wolfgang; Reith, Dirk; Foysi, Holger
2018-02-01
Pseudopotential-based lattice Boltzmann models are widely used for numerical simulations of multiphase flows. In the special case of multicomponent systems, the overall dynamics are characterized by the conservation equations for mass and momentum as well as an additional advection diffusion equation for each component. In the present study, we investigate how the latter is affected by the forcing scheme, i.e., by the way the underlying interparticle forces are incorporated into the lattice Boltzmann equation. By comparing two model formulations for pure multicomponent systems, namely the standard model [X. Shan and G. D. Doolen, J. Stat. Phys. 81, 379 (1995)JSTPBS0022-471510.1007/BF02179985] and the explicit forcing model [M. L. Porter et al., Phys. Rev. E 86, 036701 (2012)PLEEE81539-375510.1103/PhysRevE.86.036701], we reveal that the diffusion characteristics drastically change. We derive a generalized, potential function-dependent expression for the transition point from the miscible to the immiscible regime and demonstrate that it is shifted between the models. The theoretical predictions for both the transition point and the mutual diffusion coefficient are validated in simulations of static droplets and decaying sinusoidal concentration waves, respectively. To show the universality of our analysis, two common and one new potential function are investigated. As the shift in the diffusion characteristics directly affects the interfacial properties, we additionally show that phenomena related to the interfacial tension such as the modeling of contact angles are influenced as well.
le Graverend, J.-B.
2018-05-01
A lattice-misfit-dependent damage density function is developed to predict the non-linear accumulation of damage when a thermal jump from 1050 °C to 1200 °C is introduced somewhere in the creep life. Furthermore, a phenomenological model aimed at describing the evolution of the constrained lattice misfit during monotonous creep load is also formulated. The response of the lattice-misfit-dependent plasticity-coupled damage model is compared with the experimental results obtained at 140 and 160 MPa on the first generation Ni-based single crystal superalloy MC2. The comparison reveals that the damage model is well suited at 160 MPa and less at 140 MPa because the transfer of stress to the γ' phase occurs for stresses above 150 MPa which leads to larger variations and, therefore, larger effects of the constrained lattice misfit on the lifetime during thermo-mechanical loading.
Energy Technology Data Exchange (ETDEWEB)
Rouxelin, Pascal Nicolas [Idaho National Lab. (INL), Idaho Falls, ID (United States); Strydom, Gerhard [Idaho National Lab. (INL), Idaho Falls, ID (United States)
2016-09-01
Best-estimate plus uncertainty analysis of reactors is replacing the traditional conservative (stacked uncertainty) method for safety and licensing analysis. To facilitate uncertainty analysis applications, a comprehensive approach and methodology must be developed and applied. High temperature gas cooled reactors (HTGRs) have several features that require techniques not used in light-water reactor analysis (e.g., coated-particle design and large graphite quantities at high temperatures). The International Atomic Energy Agency has therefore launched the Coordinated Research Project on HTGR Uncertainty Analysis in Modeling to study uncertainty propagation in the HTGR analysis chain. The benchmark problem defined for the prismatic design is represented by the General Atomics Modular HTGR 350. The main focus of this report is the compilation and discussion of the results obtained for various permutations of Exercise I 2c and the use of the cross section data in Exercise II 1a of the prismatic benchmark, which is defined as the last and first steps of the lattice and core simulation phases, respectively. The report summarizes the Idaho National Laboratory (INL) best estimate results obtained for Exercise I 2a (fresh single-fuel block), Exercise I 2b (depleted single-fuel block), and Exercise I 2c (super cell) in addition to the first results of an investigation into the cross section generation effects for the super-cell problem. The two dimensional deterministic code known as the New ESC based Weighting Transport (NEWT) included in the Standardized Computer Analyses for Licensing Evaluation (SCALE) 6.1.2 package was used for the cross section evaluation, and the results obtained were compared to the three dimensional stochastic SCALE module KENO VI. The NEWT cross section libraries were generated for several permutations of the current benchmark super-cell geometry and were then provided as input to the Phase II core calculation of the stand alone neutronics Exercise
Analytic treatment of nuclear spin-lattice relaxation for diffusion in a cone model
Sitnitsky, A. E.
2011-12-01
We consider nuclear spin-lattice relaxation rate resulted from a diffusion equation for rotational wobbling in a cone. We show that the widespread point of view that there are no analytical expressions for correlation functions for wobbling in a cone model is invalid and prove that nuclear spin-lattice relaxation in this model is exactly tractable and amenable to full analytical description. The mechanism of relaxation is assumed to be due to dipole-dipole interaction of nuclear spins and is treated within the framework of the standard Bloemberger, Purcell, Pound-Solomon scheme. We consider the general case of arbitrary orientation of the cone axis relative the magnetic field. The BPP-Solomon scheme is shown to remain valid for systems with the distribution of the cone axes depending only on the tilt relative the magnetic field but otherwise being isotropic. We consider the case of random isotropic orientation of cone axes relative the magnetic field taking place in powders. Also we consider the cases of their predominant orientation along or opposite the magnetic field and that of their predominant orientation transverse to the magnetic field which may be relevant for, e.g., liquid crystals. Besides we treat in details the model case of the cone axis directed along the magnetic field. The latter provides direct comparison of the limiting case of our formulas with the textbook formulas for free isotropic rotational diffusion. The dependence of the spin-lattice relaxation rate on the cone half-width yields results similar to those predicted by the model-free approach.
Models of the atomic nucleus. Unification through a lattice of nucleons. 2. ed.
International Nuclear Information System (INIS)
Cook, Norman D.
2010-01-01
This book-and-software package supplies users with an interactive experience for nuclear visualization via a computer-graphical interface, similar in principle to the molecular visualizations already available in chemistry. Models of the Atomic Nucleus explains the nucleus in a way that makes nuclear physics as comprehensible as chemistry or cell biology. The book/software supplements virtually any of the current textbooks in nuclear physics by providing a means for 3D visual display of the diverse models of nuclear structure. For the first time, an easy-to-master software for scientific visualization of the nucleus makes this notoriously 'nonvisual' field become immediately 'visible.' After a review of the basics, the book explores and compares the competing models, and addresses how the lattice model best resolves remaining controversies. The appendix explains how to obtain the most from the software provided on extras.springer.com. This new edition has been updated completely and expanded to cover recent developments in low energy nuclear reactions (LENR), and to show how the fcc nucleon lattice explains both the asymmetric fragments produced by the fission of Uranium and the symmetric fragments produced by the fission of Palladium. The associated software to visualize the models of atomic nuclei had been rewritten and updated to include all new developments. (orig.)
Models of the atomic nucleus. Unification through a lattice of nucleons. 2. ed.
Energy Technology Data Exchange (ETDEWEB)
Cook, Norman D. [Kansai Univ., Osaka (Japan). Dept. Informatics
2010-07-01
This book-and-software package supplies users with an interactive experience for nuclear visualization via a computer-graphical interface, similar in principle to the molecular visualizations already available in chemistry. Models of the Atomic Nucleus explains the nucleus in a way that makes nuclear physics as comprehensible as chemistry or cell biology. The book/software supplements virtually any of the current textbooks in nuclear physics by providing a means for 3D visual display of the diverse models of nuclear structure. For the first time, an easy-to-master software for scientific visualization of the nucleus makes this notoriously 'nonvisual' field become immediately 'visible.' After a review of the basics, the book explores and compares the competing models, and addresses how the lattice model best resolves remaining controversies. The appendix explains how to obtain the most from the software provided on extras.springer.com. This new edition has been updated completely and expanded to cover recent developments in low energy nuclear reactions (LENR), and to show how the fcc nucleon lattice explains both the asymmetric fragments produced by the fission of Uranium and the symmetric fragments produced by the fission of Palladium. The associated software to visualize the models of atomic nuclei had been rewritten and updated to include all new developments. (orig.)
Lattice ellipsoidal statistical BGK model for thermal non-equilibrium flows
Meng, Jianping; Zhang, Yonghao; Hadjiconstantinou, Nicolas G.; Radtke, Gregg A.; Shan, Xiaowen
2013-03-01
A thermal lattice Boltzmann model is constructed on the basis of the ellipsoidal statistical Bhatnagar-Gross-Krook (ES-BGK) collision operator via the Hermite moment representation. The resulting lattice ES-BGK model uses a single distribution function and features an adjustable Prandtl number. Numerical simulations show that using a moderate discrete velocity set, this model can accurately recover steady and transient solutions of the ES-BGK equation in the slip-flow and early transition regimes in the small Mach number limit that is typical of microscale problems of practical interest. In the transition regime in particular, comparisons with numerical solutions of the ES-BGK model, direct Monte Carlo and low-variance deviational Monte Carlo simulations show good accuracy for values of the Knudsen number up to approximately 0.5. On the other hand, highly non-equilibrium phenomena characterized by high Mach numbers, such as viscous heating and force-driven Poiseuille flow for large values of the driving force, are more difficult to capture quantitatively in the transition regime using discretizations chosen with computational efficiency in mind such as the one used here, although improved accuracy is observed as the number of discrete velocities is increased.
Belletête, J.; Gainutdinov, A. M.; Jacobsen, J. L.; Saleur, H.; Vasseur, R.
2017-12-01
The relationship between bulk and boundary properties is one of the founding features of (rational) conformal field theory (CFT). Our goal in this paper is to explore the possibility of having an equivalent relationship in the context of lattice models. We focus on models based on the Temperley-Lieb algebra, and use the concept of ‘braid translation’, which is a natural way, in physical terms, to ‘close’ an open spin chain by adding an interaction between the first and last spins using braiding to ‘bring’ them next to each other. The interaction thus obtained is in general non-local, but has the key feature that it is expressed solely in terms of the algebra for the open spin chain—the ‘ordinary’ Temperley-Lieb algebra and its blob algebra generalization. This is in contrast with the usual periodic spin chains which involve only local interactions, and are described by the periodic Temperley-Lieb algebra. We show that for the restricted solid-on-solid models, which are known to be described by minimal unitary CFTs (with central charge ccontent in terms of the irreducibles is the same, as well as the spectrum, but the detailed structure (like logarithmic coupling) is profoundly different. This carries over to the continuum limit. The situation is similar for the sl(2\\vert 1) case. The problem of relating bulk and boundary lattice models for LCFTs thus remains open.
On the relationship between two popular lattice models for polymer melts
Subramanian, Gopinath; Shanbhag, Sachin
2008-10-01
A mapping between two well known lattice bond-fluctuation models for polymers [I. Carmesin and K. Kremer, Macromolecules 21, 2819 (1988); J. S. Shaffer, J. Chem. Phys. 101, 4205 (1994)] is investigated by performing primitive path analysis to identify the average number of monomers per entanglement. Simulations conducted using both models, and previously published data are compared in an attempt to establish relationships between molecular weight, lengthscale, and timescale. Using these relationships, an examination of the self-diffusion coefficient yields excellent agreement not only between the two models, but also with experimental data on polystyrene, polybutadiene, and polydimethylsiloxane. However, it is shown that even with the limited set of criteria examined in this paper, a true mapping between these two models is elusive. Nevertheless, a practical guide to convert between models is provided.
A probabilistic model of the electron transport in films of nanocrystals arranged in a cubic lattice
Energy Technology Data Exchange (ETDEWEB)
Kriegel, Ilka [Department of Nanochemistry, Istituto Italiano di Tecnologia (IIT), via Morego, 30, 16163 Genova (Italy); Scotognella, Francesco, E-mail: francesco.scotognella@polimi.it [Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy); Center for Nano Science and Technology@PoliMi, Istituto Italiano di Tecnologia, Via Giovanni Pascoli, 70/3, 20133 Milan (Italy)
2016-08-01
The fabrication of nanocrystal (NC) films, starting from colloidal dispersion, is a very attractive topic in condensed matter physics community. NC films can be employed for transistors, light emitting diodes, lasers, and solar cells. For this reason the understanding of the film conductivity is of major importance. In this paper we describe a probabilistic model that allows the prediction of the conductivity of NC films, in this case of a cubic lattice of Lead Selenide or Cadmium Selenide NCs. The model is based on the hopping probability between NCs. The results are compared to experimental data reported in literature. - Highlights: • Colloidal nanocrystal (NC) film conductivity is a topic of major importance. • We present a probabilistic model to predict the electron conductivity in NC films. • The model is based on the hopping probability between NCs. • We found a good agreement between the model and data reported in literature.
Gutzwiller variational wave function for a two-orbital Hubbard model on a square lattice
Energy Technology Data Exchange (ETDEWEB)
Muenster, Kevin Torben zu
2015-07-01
In this work, we formulated and applied the Gutzwiller variational many-body approach to multi-band Hubbard models. In chapter 1, we gave a short introduction to the problem and an outline of the scope of the work. In the chapter 2, we developed a complete, concise diagrammatic formalism for a perturbative evaluation of expectation values for Gutzwiller-correlated wave functions on finite lattices. The derivation of the diagrammatic expansion consists of three steps. In a first step, we introduced a one-to-one mapping between a sequence of fermion operators and their Hartree-Fock counterparts in order to eliminate all local contractions. We explicitly showed the consistency of the mapping. In a second step, we derived and applied the linked-cluster theorem. To this end, we expanded numerator and denominator in the Gutzwiller expectation value of one-site and two-site operators in terms of a perturbation series, and used Wick's theorem to express the coefficients in terms of diagrams. The introduction of the Hartree-Fock operators excludes all local contractions so that lines between identical lattice sites are zero by definition. The normal ordering of the operators and the sum over distinctive lattice sites permitted the introduction of Grassmann variables. For multi-band Gutzwiller wave functions, we had to introduce a formal representation of local operators in terms of an exponential series which led to a re-definition of the values of external and internal vertices. Then, the linked-cluster theorem applied, both for infinite and finite lattices, i.e., the unconnected diagrams in the numerator are canceled by the denominator. In this way, the nth-order in perturbation theory corresponds to summing all connected diagrams with n internal nodes. As a third and last step, we eliminated all internal nodes with two lines by fixing a subset of our variational parameters. We showed that, for our applications, this gauge fixing does not restrict the variational
Phase structure, magnetic monopoles and vortices in the lattice Abelian Higgs model
International Nuclear Information System (INIS)
Ranft, J.; Kripfganz, J.; Ranft, G.
1982-04-01
We present Monte Carlo calculations of lattice Abelian Higgs models in 4 dimensions and with charges of the Higgs particles equal to q = 1, 2 and 6. The phase transitions are studied in the plane of the two coupling constants considering separately average plaquette and average link expectation values. The density of topological excitations is studied. In the confinement phase we find finite densities of magnetic monopole currents, electric currents and vortex currents. The magnetic monopole currents vanish exponentially in the Coulomb phase. The density of electric currents and vortex currents is finite in the Coulomb phase and vanishes exponentially in the Higgs phase. (author)
Strong self-coupling expansion in the lattice-regularized standard SU(2) Higgs model
International Nuclear Information System (INIS)
Decker, K.; Weisz, P.; Montvay, I.
1985-11-01
Expectation values at an arbitrary point of the 3-dimensional coupling parameter space in the lattice-regularized SU(2) Higgs-model with a doublet scalar field are expressed by a series of expectation values at infinite self-coupling (lambda=infinite). Questions of convergence of this 'strong self-coupling expansion' (SSCE) are investigated. The SSCE is a potentially useful tool for the study of the lambda-dependence at any value (zero or non-zero) of the bare gauge coupling. (orig.)
Approximating the Ising model on fractal lattices of dimension less than two
DEFF Research Database (Denmark)
Codello, Alessandro; Drach, Vincent; Hietanen, Ari
2015-01-01
We construct periodic approximations to the free energies of Ising models on fractal lattices of dimension smaller than two, in the case of a zero external magnetic field, based on the combinatorial method of Feynman and Vdovichenko. We show that the procedure is applicable to any fractal obtained...... with, possibly, arbitrary accuracy and paves the way for determination Tc of any fractal of dimension less than two. Critical exponents are more diffcult to determine since the free energy of any periodic approximation still has a logarithmic singularity at the critical point implying α = 0. We also...
Parallelization of simulation code for liquid-gas model of lattice-gas fluid
International Nuclear Information System (INIS)
Kawai, Wataru; Ebihara, Kenichi; Kume, Etsuo; Watanabe, Tadashi
2000-03-01
A simulation code for hydrodynamical phenomena which is based on the liquid-gas model of lattice-gas fluid is parallelized by using MPI (Message Passing Interface) library. The parallelized code can be applied to the larger size of the simulations than the non-parallelized code. The calculation times of the parallelized code on VPP500 (Vector-Parallel super computer with dispersed memory units), AP3000 (Scalar-parallel server with dispersed memory units), and a workstation cluster decreased in inverse proportion to the number of processors. (author)
A low-temperature derivation of spin-spin exchange in Kondo lattice model
International Nuclear Information System (INIS)
Feng Szeshiang; Mochena, Mogus
2005-01-01
Using Hubbard-Stratonovich transformation and drone-fermion representations for spin-12 and for spin-32, which is presented for the first time, we make a path-integral formulation of the Kondo lattice model. In the case of weak coupling and low temperature, the functional integral over conduction fermions can be approximated to the quadratic order and this gives the well-known RKKY interaction. In the case of strong coupling, the same quadratic approximation leads to an effective local spin-spin interaction linear in hopping energy t
A low-temperature derivation of spin-spin exchange in Kondo lattice model
Energy Technology Data Exchange (ETDEWEB)
Feng Szeshiang [Physics Department, Florida A and M University, Tallahassee, FL 32307 (United States)]. E-mail: shixiang.feng@famu.edu; Mochena, Mogus [Physics Department, Florida A and M University, Tallahassee, FL 32307 (United States)
2005-11-01
Using Hubbard-Stratonovich transformation and drone-fermion representations for spin-12 and for spin-32, which is presented for the first time, we make a path-integral formulation of the Kondo lattice model. In the case of weak coupling and low temperature, the functional integral over conduction fermions can be approximated to the quadratic order and this gives the well-known RKKY interaction. In the case of strong coupling, the same quadratic approximation leads to an effective local spin-spin interaction linear in hopping energy t.
Strong self-coupling expansion in the lattice-regularized standard SU(2) Higgs model
International Nuclear Information System (INIS)
Decker, K.; Weisz, P.
1986-01-01
Expectation values at an arbitrary point of the 3-dimensional coupling parameter space in the lattice-regularized SU(2) Higgs model with a doublet scalar field are expressed by a series of expectation values at infinite self-coupling (lambda=infinite). Questions of convergence of this ''strong self-coupling expansion'' (SSCE) are investigated. The SSCE is a potentially useful tool for the study of the lambda-dependence at any value (zero or non-zero) of the bare gauge coupling. (orig.)
Numerical study of self-couplings in the broken phase of the lattice Ising model
International Nuclear Information System (INIS)
Munehisa, T.; Munehisa, Y.
1989-01-01
A Monte Carlo study of a one-component scalar Φ 4 model was made on a 10 4 hypercubic lattice in its Ising limit. We measured the renormalized mass and coupling of the three-point vertex in the spontaneously broken phase. By measuring them at non-zero momenta, we successfully settled problems caused by the finite vacuum expectation value of the scalar field. To suppress artificial fluctuation of observables, a uniform source was introduced. Our results are in good agreement with the one-loop relation between the vacuum expectation value, mass and the three-point coupling. (orig.)
The spin-3/2 Blume-Capel model on the Bethe lattice using the recursion method
International Nuclear Information System (INIS)
Albayrak, Erhan; Keskin, Mustafa
2000-01-01
The spin-3/2 Blume-Capel model is solved on the Bethe lattice using the exact recursion equations. The nature of the variation of the Curie temperature with the ratio of the single-ion anisotropy term to the exchange-coupling constant is studied and the phase diagrams are constructed on the Bethe lattice with the co-ordination numbers q=3 and 6. A comparison is made with the results of the other approximation schemes
The spin-3/2 Blume-Capel model on the Bethe lattice using the recursion method
Albayrak, E
2000-01-01
The spin-3/2 Blume-Capel model is solved on the Bethe lattice using the exact recursion equations. The nature of the variation of the Curie temperature with the ratio of the single-ion anisotropy term to the exchange-coupling constant is studied and the phase diagrams are constructed on the Bethe lattice with the co-ordination numbers q=3 and 6. A comparison is made with the results of the other approximation schemes.
Ginzburg, Irina; Steiner, Konrad
2002-03-15
The filling process of viscoplastic metal alloys and plastics in expanding cavities is modelled using the lattice Boltzmann method in two and three dimensions. These models combine the regularized Bingham model for viscoplastic fluids with a free-interface algorithm. The latter is based on a modified immiscible lattice Boltzmann model in which one species is the fluid and the other one is considered to be a vacuum. The boundary conditions at the curved liquid-vacuum interface are met without any geometrical front reconstruction from a first-order Chapman-Enskog expansion. The numerical results obtained with these models are found in good agreement with available theoretical and numerical analysis.
Magnetization plateaus and phase diagrams of the Ising model on the Shastry–Sutherland lattice
Energy Technology Data Exchange (ETDEWEB)
Deviren, Seyma Akkaya, E-mail: sadeviren@nevsehir.edu.tr
2015-11-01
The magnetization properties of a two-dimensional spin-1/2 Ising model on the Shastry–Sutherland lattice are studied within the effective-field theory (EFT) with correlations. The thermal behavior of the magnetizations is investigated in order to characterize the nature (the first- or second-order) of the phase transitions as well as to obtain the phase diagrams of the model. The internal energy, specific heat, entropy and free energy of the system are also examined numerically as a function of the temperature in order to confirm the stability of the phase transitions. The applied field dependence of the magnetizations is also examined to find the existence of the magnetization plateaus. For strong enough magnetic fields, several magnetization plateaus are observed, e.g., at 1/9, 1/8, 1/3 and 1/2 of the saturation. The phase diagrams of the model are constructed in two different planes, namely (h/|J|, |J′|/|J|) and (h/|J|, T/|J|) planes. It was found that the model exhibits first- and second-order phase transitions; hence tricitical point is also observed in additional to the zero-temperature critical point. Moreover the Néel order (N), collinear order (C) and ferromagnetic (F) phases are also found with appropriate values of the system parameters. The reentrant behavior is also obtained whenever model displays two Néel temperatures. These results are compared with some theoretical and experimental works and a good overall agreement has been obtained. - Highlights: • Magnetization properties of spin-1/2 Ising model on SS lattice are investigated. • The magnetization plateaus of the 1/9, 1/8, 1/3 and 1/2 are observed. • The phase diagrams of the model are constructed in two different planes. • The model exhibits the tricitical and zero-temperature critical points. • The reentrant behavior is obtained whenever model displays two Neel temperatures.
Directory of Open Access Journals (Sweden)
Stuart Bartlett
2017-08-01
Full Text Available The lattice Boltzmann method is an efficient computational fluid dynamics technique that can accurately model a broad range of complex systems. As well as single-phase fluids, it can simulate thermohydrodynamic systems and passive scalar advection. In recent years, it also gained attention as a means of simulating chemical phenomena, as interest in self-organization processes increased. This paper will present a widely-used and versatile lattice Boltzmann model that can simultaneously incorporate fluid dynamics, heat transfer, buoyancy-driven convection, passive scalar advection, chemical reactions and enthalpy changes. All of these effects interact in a physically accurate framework that is simple to code and readily parallelizable. As well as a complete description of the model equations, several example systems will be presented in order to demonstrate the accuracy and versatility of the method. New simulations, which analyzed the effect of a reversible reaction on the transport properties of a convecting fluid, will also be described in detail. This extra chemical degree of freedom was utilized by the system to augment its net heat flux. The numerical method outlined in this paper can be readily deployed for a vast range of complex flow problems, spanning a variety of scientific disciplines.
Quantum Simulation of a Lattice Schwinger Model in a Chain of Trapped Ions
Directory of Open Access Journals (Sweden)
P. Hauke
2013-11-01
Full Text Available We discuss how a lattice Schwinger model can be realized in a linear ion trap, allowing a detailed study of the physics of Abelian lattice gauge theories related to one-dimensional quantum electrodynamics. Relying on the rich quantum-simulation toolbox available in state-of-the-art trapped-ion experiments, we show how one can engineer an effectively gauge-invariant dynamics by imposing energetic constraints, provided by strong Ising-like interactions. Applying exact diagonalization to ground-state and time-dependent properties, we study the underlying microscopic model and discuss undesired interaction terms and other imperfections. As our analysis shows, the proposed scheme allows for the observation in realistic setups of spontaneous parity- and charge-symmetry breaking, as well as false-vacuum decay. Besides an implementation aimed at larger ion chains, we also discuss a minimal setting, consisting of only four ions in a simpler experimental setup, which enables us to probe basic physical phenomena related to the full many-body problem. The proposal opens a new route for analog quantum simulation of high-energy and condensed-matter models where gauge symmetries play a prominent role.
Eliminating cubic terms in the pseudopotential lattice Boltzmann model for multiphase flow
Huang, Rongzong; Wu, Huiying; Adams, Nikolaus A.
2018-05-01
It is well recognized that there exist additional cubic terms of velocity in the lattice Boltzmann (LB) model based on the standard lattice. In this work, elimination of these cubic terms in the pseudopotential LB model for multiphase flow is investigated, where the force term and density gradient are considered. By retaining high-order (≥3 ) Hermite terms in the equilibrium distribution function and the discrete force term, as well as introducing correction terms in the LB equation, the additional cubic terms of velocity are entirely eliminated. With this technique, the computational simplicity of the pseudopotential LB model is well maintained. Numerical tests, including stationary and moving flat and circular interface problems, are carried out to show the effects of such cubic terms on the simulation of multiphase flow. It is found that the elimination of additional cubic terms is beneficial to reduce the numerical error, especially when the velocity is relatively large. Numerical results also suggest that these cubic terms mainly take effect in the interfacial region and that the density-gradient-related cubic terms are more important than the other cubic terms for multiphase flow.
On the evolution and modelling of lattice strains during the cyclic loading of TWIP steel
International Nuclear Information System (INIS)
Saleh, Ahmed A.; Pereloma, Elena V.; Clausen, Bjørn; Brown, Donald W.; Tomé, Carlos N.; Gazder, Azdiar A.
2013-01-01
The evolution of lattice strains in fully annealed Fe–24Mn–3Al–2Si–1Ni–0.06C twinning-induced plasticity (TWIP) steel is investigated via in situ neutron diffraction during cyclic (tension–compression) loading between strain limits of ±1%. The pronounced Bauschinger effect observed upon load reversal is accounted for by a combination of the intergranular residual stresses and the intragranular sources of back stress, such as dislocation pile-ups at the intersection of stacking faults. The recently modified elasto-plastic self-consistent (EPSC) model which empirically accounts for both intergranular and intragranular back stresses has been successfully used to simulate the macroscopic stress–strain response and the evolution of the lattice strains. The EPSC model captures the experimentally observed tension–compression asymmetry as it accounts for the directionality of twinning as well as Schmid factor considerations. For the strain limits used in this study, the EPSC model also predicts that the lower flow stress on reverse shear loading reported in earlier Bauschinger-type experiments on TWIP steel is a geometrical or loading path effect
Cold Attractive Spin Polarized Fermi Lattice Gases and the Doped Positive U Hubbard Model
International Nuclear Information System (INIS)
Moreo, Adriana; Scalapino, D. J.
2007-01-01
Experiments on polarized fermion gases performed by trapping ultracold atoms in optical lattices allow the study of an attractive Hubbard model for which the strength of the on-site interaction is tuned by means of a Feshbach resonance. Using a well-known particle-hole transformation we discuss how results obtained for this system can be reinterpreted in the context of a doped repulsive Hubbard model. In particular, we show that the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state corresponds to the striped state of the two-dimensional doped positive U Hubbard model. We then use the results of numerical studies of the striped state to relate the periodicity of the FFLO state to the spin polarization. We also comment on the relationship of the d x 2 -y 2 superconducting phase of the doped 2D repulsive Hubbard model to a d-wave spin density wave state for the attractive case
Upper and lower Higgs boson mass bounds from a chirally invariant lattice Higgs-Yukawa model
International Nuclear Information System (INIS)
Gerhold, Philipp Frederik Clemens
2009-01-01
Motivated by the advent of the Large Hadron Collider (LHC) the aim of the present work is the non-perturbative determination of the cutoff-dependent upper and lower mass bounds of the Standard Model Higgs boson based on first principle calculations, in particular not relying on additional information such as the triviality property of the Higgs- Yukawa sector or indirect arguments like vacuum stability considerations. For that purpose the lattice approach is employed to allow for a non-perturbative investigation of a chirally invariant lattice Higgs-Yukawa model, serving here as a reasonable simplification of the full Standard Model, containing only those fields and interactions which are most essential for the intended Higgs boson mass determination. These are the complex Higgs doublet as well as the top and bottom quark fields and their mutual interactions. To maintain the chiral character of the Standard Model Higgs-fermion coupling also on the lattice, the latter model is constructed on the basis of the Neuberger overlap operator, obeying then an exact global lattice chiral symmetry. Respecting the fermionic degrees of freedom in a fully dynamical manner by virtue of a PHMC algorithm appropriately adapted to the here intended lattice calculations, such mass bounds can indeed be established with the aforementioned approach. Supported by analytical calculations performed in the framework of the constraint effective potential, the lower bound is found to be approximately m low H (Λ)=80 GeV at a cutoff of Λ=1000 GeV. The emergence of a lower Higgs boson mass bound is thus a manifest property of the pure Higgs-Yukawa sector that evolves directly from the Higgs-fermion interaction for a given set of Yukawa coupling constants. Its quantitative size, however, turns out to be non-universal in the sense, that it depends on the specific form, for instance, of the Higgs boson self-interaction. The upper Higgs boson mass bound is then established in the strong coupling
Development of a transverse mixing model for large scale impulsion phenomenon in tight lattice
International Nuclear Information System (INIS)
Liu, Xiaojing; Ren, Shuo; Cheng, Xu
2017-01-01
Highlights: • Experiment data of Krauss is used to validate the feasibility of CFD simulation method. • CFD simulation is performed to simulate the large scale impulsion phenomenon for tight-lattice bundle. • A mixing model to simulate the large scale impulsion phenomenon is proposed based on CFD result fitting. • The new developed mixing model has been added in the subchannel code. - Abstract: Tight-lattice is widely adopted in the innovative reactor fuel bundles design since it can increase the conversion ratio and improve the heat transfer between fuel bundles and coolant. It has been noticed that a large scale impulsion of cross-velocity exists in the gap region, which plays an important role on the transverse mixing flow and heat transfer. Although many experiments and numerical simulation have been carried out to study the impulsion of velocity, a model to describe the wave length, amplitude and frequency of mixing coefficient is still missing. This research work takes advantage of the CFD method to simulate the experiment of Krauss and to compare experiment data and simulation result in order to demonstrate the feasibility of simulation method and turbulence model. Then, based on this verified method and model, several simulations are performed with different Reynolds number and different Pitch-to-Diameter ratio. By fitting the CFD results achieved, a mixing model to simulate the large scale impulsion phenomenon is proposed and adopted in the current subchannel code. The new mixing model is applied to some fuel assembly analysis by subchannel calculation, it can be noticed that the new developed mixing model can reduce the hot channel factor and contribute to a uniform distribution of outlet temperature.
Energy Technology Data Exchange (ETDEWEB)
Romanov, A. [Fermilab
2016-10-09
Many modern and most future accelerators rely on precise configuration of lattice and trajectory. The Integrable Optics Test Accelerator (IOTA) at Fermilab that is coming to final stages of construction will be used to test advanced approaches of control over particles dynamics. Various experiments planned at IOTA require high flexibility of lattice configuration as well as high precision of lattice and closed orbit control. Dense element placement does not allow to have ideal configuration of diagnostics and correctors for all planned experiments. To overcome this limitations advanced method of lattice an beneficial for other machines. Developed algorithm is based on LOCO approach, extended with various sets of other experimental data, such as dispersion, BPM BPM phase advances, beam shape information from synchrotron light monitors, responses of closed orbit bumps to variations of focusing elements and other. Extensive modeling of corrections for a big number of random seed errors is used to illustrate benefits from developed approach.
Monte Carlo simulation of the three-state vector Potts model on a three-dimensional random lattice
International Nuclear Information System (INIS)
Jianbo Zhang; Heping Ying
1991-09-01
We have performed a numerical simulation of the three-state vector Potts model on a three-dimensional random lattice. The averages of energy density, magnetization, specific heat and susceptibility of the system in the N 3 (N=8,10,12) lattices were calculated. The results show that a first order nature of the Z(3) symmetry breaking transition appears, as characterized by a thermal hysterisis in the energy density as well as an abrupt drop of magnetization being sharper and discontinuous with increasing of volume in the cross-over region. The results obtained on the random lattice were consistent with those obtained on the three-dimensional cubic lattice. (author). 12 refs, 4 figs
International Nuclear Information System (INIS)
Saleh, Ahmed A.; Pereloma, Elena V.; Clausen, Bjørn; Brown, Donald W.; Tomé, Carlos N.; Gazder, Azdiar A.
2014-01-01
The evolution of lattice strains in a fully recrystallised Fe–24Mn–3Al–2Si–1Ni–0.06C TWinning Induced Plasticity (TWIP) steel subjected to uniaxial tensile loading up to a true strain of ∼35% was investigated via in-situ neutron diffraction. Typical of fcc elastic and plastic anisotropy, the {111} and {200} grain families record the lowest and highest lattice strains, respectively. Using modelling cases with and without latent hardening, the recently extended Elasto-Plastic Self-Consistent model successfully predicted the macroscopic stress–strain response, the evolution of lattice strains and the development of crystallographic texture. Compared to the isotropic hardening case, latent hardening did not have a significant effect on lattice strains and returned a relatively faster development of a stronger 〈111〉 and a weaker 〈100〉 double fibre parallel to the tensile axis. Close correspondence between the experimental lattice strains and those predicted using particular orientations embedded within a random aggregate was obtained. The result suggests that the exact orientations of the surrounding aggregate have a weak influence on the lattice strain evolution
Directory of Open Access Journals (Sweden)
Liping Chen
2018-05-01
Full Text Available A sub-grid multiple relaxation time (MRT lattice Boltzmann model with curvilinear coordinates is applied to simulate an artificial meandering river. The method is based on the D2Q9 model and standard Smagorinsky sub-grid scale (SGS model is introduced to simulate meandering flows. The interpolation supplemented lattice Boltzmann method (ISLBM and the non-equilibrium extrapolation method are used for second-order accuracy and boundary conditions. The proposed model was validated by a meandering channel with a 180° bend and applied to a steady curved river with piers. Excellent agreement between the simulated results and previous computational and experimental data was found, showing that MRT-LBM (MRT lattice Boltzmann method coupled with a Smagorinsky sub-grid scale (SGS model in a curvilinear coordinates grid is capable of simulating practical meandering flows.
Montero-Chacón, Francisco; Cifuentes, Héctor; Medina, Fernando
2017-02-21
This work presents a lattice-particle model for the analysis of steel fiber-reinforced concrete (SFRC). In this approach, fibers are explicitly modeled and connected to the concrete matrix lattice via interface elements. The interface behavior was calibrated by means of pullout tests and a range for the bond properties is proposed. The model was validated with analytical and experimental results under uniaxial tension and compression, demonstrating the ability of the model to correctly describe the effect of fiber volume fraction and distribution on fracture properties of SFRC. The lattice-particle model was integrated into a hierarchical homogenization-based scheme in which macroscopic material parameters are obtained from mesoscale simulations. Moreover, a representative volume element (RVE) analysis was carried out and the results shows that such an RVE does exist in the post-peak regime and until localization takes place. Finally, the multiscale upscaling strategy was successfully validated with three-point bending tests.
Analysis of the crystal lattice instability for cage–cluster systems using the superatom model
Energy Technology Data Exchange (ETDEWEB)
Serebrennikov, D. A., E-mail: dserebrennikov@innopark.kantiana.ru, E-mail: dimafania@mail.ru; Clementyev, E. S. [I. Kant Baltic Federal University, “Functional Nanomaterials” Scientific–Educational Center (Russian Federation); Alekseev, P. A. [“Kurchatov Institute” National Research Center (Russian Federation)
2016-09-15
We have investigated the lattice dynamics for a number of rare-earth hexaborides based on the superatom model within which the boron octahedron is substituted by one superatom with a mass equal to the mass of six boron atoms. Phenomenological models have been constructed for the acoustic and lowenergy optical phonon modes in RB{sub 6} (R = La, Gd, Tb, Dy) compounds. Using DyB{sub 6} as an example, we have studied the anomalous softening of longitudinal acoustic phonons in several crystallographic directions, an effect that is also typical of GdB{sub 6} and TbB{sub 6}. The softening of the acoustic branches is shown to be achieved through the introduction of negative interatomic force constants between rare-earth ions. We discuss the structural instability of hexaborides based on 4f elements, the role of valence instability in the lattice dynamics, and the influence of the number of f electrons on the degree of softening of phonon modes.
Improvement of the instability of compressible lattice Boltzmann model by shockdetecting sensor
Energy Technology Data Exchange (ETDEWEB)
Esfahanian, Vahid [University of Tehran, Tehran (Iran, Islamic Republic of); Ghadyani, Mohsen [Islamic Azad University, Tehran (Iran, Islamic Republic of)
2015-05-15
Recently, lattice Boltzmann method (LBM) has drawn attention as an alternative and promising numerical technique for simulating fluid flows. The stability of LBM is a challenging problem in the simulation of compressible flows with different types of embedded discontinuities. This study, proposes a complementary scheme for simulating inviscid flows by a compressible lattice Boltzmann model in order to improve the instability using a shock-detecting procedure. The advantages and disadvantages of using a numerical hybrid filter on the primitive or conservative variables, in addition to, macroscopic or mesoscopic variables are investigated. The study demonstrates that the robustness of the utilized LB model is improved for inviscid compressible flows by implementation of the complementary scheme on mesoscopic variables. The validity of the procedure to capture shocks and resolve contact discontinuity and rarefaction waves in well-known benchmark problems is investigated. The numerical results show that the scheme is capable of generating more robust solutions in the simulation of compressible flows and prevents the formation of oscillations. Good agreements are obtained for all test cases.
Structure optimization by heuristic algorithm in a coarse-grained off-lattice model
International Nuclear Information System (INIS)
Jing-Fa, Liu
2009-01-01
A heuristic algorithm is presented for a three-dimensional off-lattice AB model consisting of hydrophobic (A) and hydrophilic (B) residues in Fibonacci sequences. By incorporating extra energy contributions into the original potential function, we convert the constrained optimization problem of AB model into an unconstrained optimization problem which can be solved by the gradient method. After the gradient minimization leads to the basins of the local energy minima, the heuristic off-trap strategy and subsequent neighborhood search mechanism are then proposed to get out of local minima and search for the lower-energy configurations. Furthermore, in order to improve the efficiency of the proposed algorithm, we apply the improved version called the new PERM with importance sampling (nPERMis) of the chain-growth algorithm, pruned-enriched-Rosenbluth method (PERM), to face-centered-cubic (FCC)-lattice to produce the initial configurations. The numerical results show that the proposed methods are very promising for finding the ground states of proteins. In several cases, we found the ground state energies are lower than the best values reported in the present literature
A computer simulation of a potential derived from the gay-berne potential for lattice model
Directory of Open Access Journals (Sweden)
Habtamu Zewdie
2000-06-01
Full Text Available The lattice model of elongated molecules interacting via a potential derived from the Gay-Berne pair potential is proposed. We made a systematic study of the effect of varying the molecular elongation and intermolecular vector orientation dependence of the pair potential on the thermodynamic as well as the structural properties of liquid crystals. A Monte Carlo simulations of molecules placed at the site of a simple cubic lattice and interacting via the modified Gay-Berne potential with its nearest neighbours is performed. The internal energy, heat capacity, angular pair correlation function and scalar order parameter are obtained. The results are compared against predictions of molecular field theory, experimental results and that of other related simulations wherever possible. It is shown that for more elongated molecules the nematic-isotropic transition becomes stronger first order transition. For a given molecular elongation as the intermolecular vector orientation dependence becomes larger the nematic-isotropic transition becomes a stronger first order transition as measured by the rate of change of the order parameter and the divergence of the heat capacity. Scaling the potential well seems to have dramatic change on the effect of the potential well anisotropy on trends of nematic-isotropic transition temperature and divergence of the heat capacity. It is shown that the behaviour of many nematics can be described by proposed model with the elongation ratio of molecules and potential well anisotropy ranging from 3 to 5.
Beragoui, Manel; Aguir, Chadlia; Khalfaoui, Mohamed; Enciso, Eduardo; Torralvo, Maria José; Duclaux, Laurent; Reinert, Laurence; Vayer, Marylène; Ben Lamine, Abdelmottaleb
2015-03-01
The present work involves the study of bovine serum albumin adsorption onto five functionalized polystyrene lattices. The adsorption measurements have been carried out using a quartz crystal microbalance. Poly(styrene-co-itaconic acid) was found to be an effective adsorbent for bovine serum albumin molecule adsorption. The experimental isotherm data were analyzed using theoretical models based on a statistical physics approach, namely monolayer, double layer with two successive energy levels, finite multilayer, and modified Brunauer-Emmet-Teller. The equilibrium data were then analyzed using five different non-linear error analysis methods and it was found that the finite multilayer model best describes the protein adsorption data. Surface characteristics, i.e., surface charge density and number density of surface carboxyl groups, were used to investigate their effect on the adsorption capacity. The combination of the results obtained from the number of adsorbed layers, the number of adsorbed molecules per site, and the thickness of the adsorbed bovine serum albumin layer allows us to predict that the adsorption of this protein molecule can also be distinguished by monolayer or multilayer adsorption with end-on, side-on, and overlap conformations. The magnitudes of the calculated adsorption energy indicate that bovine serum albumin molecules are physisorbed onto the adsorbent lattices.
Improvement of the instability of compressible lattice Boltzmann model by shockdetecting sensor
International Nuclear Information System (INIS)
Esfahanian, Vahid; Ghadyani, Mohsen
2015-01-01
Recently, lattice Boltzmann method (LBM) has drawn attention as an alternative and promising numerical technique for simulating fluid flows. The stability of LBM is a challenging problem in the simulation of compressible flows with different types of embedded discontinuities. This study, proposes a complementary scheme for simulating inviscid flows by a compressible lattice Boltzmann model in order to improve the instability using a shock-detecting procedure. The advantages and disadvantages of using a numerical hybrid filter on the primitive or conservative variables, in addition to, macroscopic or mesoscopic variables are investigated. The study demonstrates that the robustness of the utilized LB model is improved for inviscid compressible flows by implementation of the complementary scheme on mesoscopic variables. The validity of the procedure to capture shocks and resolve contact discontinuity and rarefaction waves in well-known benchmark problems is investigated. The numerical results show that the scheme is capable of generating more robust solutions in the simulation of compressible flows and prevents the formation of oscillations. Good agreements are obtained for all test cases.
Magnetic order and Kondo effect in the Anderson-lattice model
International Nuclear Information System (INIS)
Bernhard, B.H.; Aguiar, C.; Kogoutiouk, I.; Coqblin, B.
2007-01-01
The Anderson-lattice model has been extensively developed to account for the properties of many anomalous rare-earth compounds and in particular for the competition between the Kondo effect and an antiferromagnetic (AF) phase in a cubic lattice. Here we apply the higher-order decoupling of the equations of motion for the Green Functions (GF) introduced in [H.G. Luo, S.J. Wang, Phys. Rev. B 62 (2000) 1485]. We obtain an improved description of the phase diagram, where the AF phase subsists in a smaller range of the model parameters. As higher-order GF are included in the chain of equations, we are able to calculate directly the local spin-flip correlation function † ↓ d † ↑ f ↑ d ↓ >. As a further improvement to the previous approximation of [B.H. Bernhard, C. Aguiar, B. Coqblin, Physica B 378-380 (2006) 712], we obtain a reduced range of existence for the AF phase for the symmetric half-filled case and then we discuss the competition between the AF order and the Kondo effect as a function of the band filling
QCD thermodynamics from an imaginary μB: Results on the four flavor lattice model
International Nuclear Information System (INIS)
D'Elia, Massimo; Lombardo, Maria-Paola
2004-01-01
We study four flavor QCD at nonzero temperature and density by analytic continuation from an imaginary chemical potential. The explored region is T=0.95T c c , and the baryochemical potentials range from 0 to ≅500 MeV. Observables include the number density, the order parameter for chiral symmetry, and the pressure, which is calculated via an integral method at fixed temperature and quark mass. The simulations are carried out on a 16 3 x4 lattice, and the mass dependence of the results is estimated by exploiting the Maxwell relations. In the hadronic region, we confirm that the results are consistent with a simple resonance hadron gas model, and we estimate the critical density by combining the results for the number density with those for the critical line. In the hot phase, above the end point of the Roberge-Weiss transition T E ≅1.1T c , the results are consistent with a free lattice model with a fixed effective number of flavor slightly different from four. We confirm that confinement and chiral symmetry are coincident by a further analysis of the critical line, and we discuss the interrelation between thermodynamics and critical behavior. We comment on the strength and weakness of the method, and propose further developments
Bohman-Frieze-Wormald model on the lattice, yielding a discontinuous percolation transition
Schrenk, K. J.; Felder, A.; Deflorin, S.; Araújo, N. A. M.; D'Souza, R. M.; Herrmann, H. J.
2012-03-01
The BFW model introduced by Bohman, Frieze, and Wormald [Random Struct. Algorithms1042-983210.1002/rsa.20038, 25, 432 (2004)], and recently investigated in the framework of discontinuous percolation by Chen and D'Souza [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.106.115701 106, 115701 (2011)], is studied on the square and simple-cubic lattices. In two and three dimensions, we find numerical evidence for a strongly discontinuous transition. In two dimensions, the clusters at the threshold are compact with a fractal surface of fractal dimension df=1.49±0.02. On the simple-cubic lattice, distinct jumps in the size of the largest cluster are observed. We proceed to analyze the tree-like version of the model, where only merging bonds are sampled, for dimension two to seven. The transition is again discontinuous in any considered dimension. Finally, the dependence of the cluster-size distribution at the threshold on the spatial dimension is also investigated.
Lattice Boltzmann model for free-surface flow and its application to filling process in casting
Ginzburg, I
2003-01-01
A generalized lattice Boltzmann model to simulate free-surface is constructed in both two and three dimensions. The proposed model satisfies the interfacial boundary conditions accurately. A distinctive feature of the model is that the collision processes is carried out only on the points occupied partially or fully by the fluid. To maintain a sharp interfacial front, the method includes an anti-diffusion algorithm. The unknown distribution functions at the interfacial region are constructed according to the first-order Chapman-Enskog analysis. The interfacial boundary conditions are satisfied exactly by the coefficients in the Chapman-Enskog expansion. The distribution functions are naturally expressed in the local interfacial coordinates. The macroscopic quantities at the interface are extracted from the least-square solutions of a locally linearized system obtained from the known distribution functions. The proposed method does not require any geometric front construction and is robust for any interfacial ...
A shallow water model for the propagation of tsunami via Lattice Boltzmann method
Zergani, Sara; Aziz, Z. A.; Viswanathan, K. K.
2015-01-01
An efficient implementation of the lattice Boltzmann method (LBM) for the numerical simulation of the propagation of long ocean waves (e.g. tsunami), based on the nonlinear shallow water (NSW) wave equation is presented. The LBM is an alternative numerical procedure for the description of incompressible hydrodynamics and has the potential to serve as an efficient solver for incompressible flows in complex geometries. This work proposes the NSW equations for the irrotational surface waves in the case of complex bottom elevation. In recent time, equation involving shallow water is the current norm in modelling tsunami operations which include the propagation zone estimation. Several test-cases are presented to verify our model. Some implications to tsunami wave modelling are also discussed. Numerical results are found to be in excellent agreement with theory.
Modeling heat transfer in supercritical fluid using the lattice Boltzmann method.
Házi, Gábor; Márkus, Attila
2008-02-01
A lattice Boltzmann model has been developed to simulate heat transfer in supercritical fluids. A supercritical viscous fluid layer between two plates heated from the bottom has been studied. It is demonstrated that the model can be used to study heat transfer near the critical point where the so-called piston effect speeds up the transfer of heat and results in homogeneous heating in the bulk of the layer. We have also studied the onset of convection in a Rayleigh-Bénard configuration. It is shown that our model can well predict qualitatively the onset of convection near the critical point, where there is a crossover between the Rayleigh and Schwarzschild criteria.
Geometrical origin of tricritical points of various U(1) lattice models
International Nuclear Information System (INIS)
Janke, W.; Kleiert, H.
1989-01-01
The authors review the dual relationship between various compact U(1) lattice models and Abelian Higgs models, the latter being the disorder field theories of line-like topological excitations in the system. The authors point out that the predicted first-order transitions in the Abelian Higgs models (Coleman-Weinberg mechanism) are, in three dimensions, in contradiction with direct numerical investigations in the compact U(1) formulation since these yield continuous transitions in the major part of the phase diagram. In four dimensions, there are indications from Monte Carlo data for a similar situation. Concentrating on the strong-coupling expansion in terms of geometrical objects, surfaces or lines, with certain statistical weights, the authors present semi-quantitative arguments explaining the observed cross-over from first-order to continuous transitions by the balance between the lowest two weights (2:1 ratio) of these geometrical objects
Evaporation model for beam based additive manufacturing using free surface lattice Boltzmann methods
International Nuclear Information System (INIS)
Klassen, Alexander; Scharowsky, Thorsten; Körner, Carolin
2014-01-01
Evaporation plays an important role in many technical applications including beam-based additive manufacturing processes, such as selective electron beam or selective laser melting (SEBM/SLM). In this paper, we describe an evaporation model which we employ within the framework of a two-dimensional free surface lattice Boltzmann method. With this method, we solve the hydrodynamics as well as thermodynamics of the molten material taking into account the mass and energy losses due to evaporation and the recoil pressure acting on the melt pool. Validation of the numerical model is performed by measuring maximum melt depths and evaporative losses in samples of pure titanium and Ti–6Al–4V molten by an electron beam. Finally, the model is applied to create processing maps for an SEBM process. The results predict that the penetration depth of the electron beam, which is a function of the acceleration voltage, has a significant influence on evaporation effects. (paper)
A shallow water model for the propagation of tsunami via Lattice Boltzmann method
International Nuclear Information System (INIS)
Zergani, Sara; Aziz, Z A; Viswanathan, K K
2015-01-01
An efficient implementation of the lattice Boltzmann method (LBM) for the numerical simulation of the propagation of long ocean waves (e.g. tsunami), based on the nonlinear shallow water (NSW) wave equation is presented. The LBM is an alternative numerical procedure for the description of incompressible hydrodynamics and has the potential to serve as an efficient solver for incompressible flows in complex geometries. This work proposes the NSW equations for the irrotational surface waves in the case of complex bottom elevation. In recent time, equation involving shallow water is the current norm in modelling tsunami operations which include the propagation zone estimation. Several test-cases are presented to verify our model. Some implications to tsunami wave modelling are also discussed. Numerical results are found to be in excellent agreement with theory
Effect of disorder on condensation in the lattice gas model on a random graph.
Handford, Thomas P; Dear, Alexander; Pérez-Reche, Francisco J; Taraskin, Sergei N
2014-07-01
The lattice gas model of condensation in a heterogeneous pore system, represented by a random graph of cells, is studied using an exact analytical solution. A binary mixture of pore cells with different coordination numbers is shown to exhibit two phase transitions as a function of chemical potential in a certain temperature range. Heterogeneity in interaction strengths is demonstrated to reduce the critical temperature and, for large-enough degreeS of disorder, divides the cells into ones which are either on average occupied or unoccupied. Despite treating the pore space loops in a simplified manner, the random-graph model provides a good description of condensation in porous structures containing loops. This is illustrated by considering capillary condensation in a structural model of mesoporous silica SBA-15.
The Higgs boson resonance width from a chiral Higgs-Yukawa model on the lattice
International Nuclear Information System (INIS)
Gerhold, Philipp; Kallarackal, Jim; Humboldt-Universitaet, Berlin; Jansen, Karl
2011-11-01
The Higgs boson is a central part of the electroweak theory and is crucial to generate masses for quarks, leptons and the weak gauge bosons. We use a 4-dimensional Euclidean lattice formulation of the Higgs-Yukawa sector of the electroweak model to compute physical quantities in the path integral approach which is evaluated by means of Monte Carlo simulations thus allowing for fully non perturbative calculations. The chiral symmetry of the model is incorporated by using the Neuberger overlap Dirac operator. The here considered Higgs-Yukawa model does not involve the weak gauge bosons and furthermore, only a degenerate doublet of top- and bottom quarks are incorporated. The goal of this work is to study the resonance properties of the Higgs boson and its sensitivity to the strength of the quartic self coupling. (orig.)
Solid-Liquid equilibrium of n-alkanes using the Chain Delta Lattice Parameter model
DEFF Research Database (Denmark)
Coutinho, João A.P.; Andersen, Simon Ivar; Stenby, Erling Halfdan
1996-01-01
The formation of a solid phase in liquid mixtures with large paraffinic molecules is a phenomenon of interest in the petroleum, pharmaceutical, and biotechnological industries among onters. Efforts to model the solid-liquid equilibrium in these systems have been mainly empirical and with different...... degrees of success.An attempt to describe the equilibrium between the high temperature form of a paraffinic solid solution, commonly known as rotator phase, and the liquid phase is performed. The Chain Delta Lattice Parameter model (CDLP) is developed allowing a successful description of the solid-liquid...... equilibrium of n-alkanes ranging from n-C_20 to n-C_40.The model is further modified to achieve a more correct temperature dependence because it severely underestimates the excess enthalpy. It is shown that the ratio of excess enthalpy and entropy for n-alkane solid solutions, as happens for other solid...
Degenerate and chiral states in the extended Heisenberg model on the kagome lattice
Gómez Albarracín, F. A.; Pujol, P.
2018-03-01
We present a study of the low-temperature phases of the antiferromagnetic extended classical Heisenberg model on the kagome lattice, up to third-nearest neighbors. First, we focus on the degenerate lines in the boundaries of the well-known staggered chiral phases. These boundaries have either semiextensive or extensive degeneracy, and we discuss the partial selection of states by thermal fluctuations. Then, we study the model under an external magnetic field on these lines and in the staggered chiral phases. We pay particular attention to the highly frustrated point, where the three exchange couplings are equal. We show that this point can be mapped to a model with spin-liquid behavior and nonzero chirality. Finally, we explore the effect of Dzyaloshinskii-Moriya (DM) interactions in two ways: a homogeneous and a staggered DM interaction. In both cases, there is a rich low-temperature phase diagram, with different spontaneously broken symmetries and nontrivial chiral phases.
Polaron mobility obtained by a variational approach for lattice Fröhlich models
Kornjača, Milan; Vukmirović, Nenad
2018-04-01
Charge carrier mobility for a class of lattice models with long-range electron-phonon interaction was investigated. The approach for mobility calculation is based on a suitably chosen unitary transformation of the model Hamiltonian which transforms it into the form where the remaining interaction part can be treated as a perturbation. Relevant spectral functions were then obtained using Matsubara Green's functions technique and charge carrier mobility was evaluated using Kubo's linear response formula. Numerical results were presented for a wide range of electron-phonon interaction strengths and temperatures in the case of one-dimensional version of the model. The results indicate that the mobility decreases with increasing temperature for all electron-phonon interaction strengths in the investigated range, while longer interaction range leads to more mobile carriers.
Lattice modeling and calibration with turn-by-turn orbit data
Directory of Open Access Journals (Sweden)
Xiaobiao Huang
2010-11-01
Full Text Available A new method that explores turn-by-turn beam position monitor (BPM data to calibrate lattice models of accelerators is proposed. The turn-by-turn phase space coordinates at one location of the ring are first established using data from two BPMs separated by a simple section with a known transfer matrix, such as a drift space. The phase space coordinates are then tracked with the model to predict positions at other BPMs, which can be compared to measurements. The model is adjusted to minimize the difference between the measured and predicted orbit data. BPM gains and rolls are included as fitting variables. This technique can be applied to either the entire or a section of the ring. We have tested the method experimentally on a part of the SPEAR3 ring.
Lattice modeling and calibration with turn-by-turn orbit data
Huang, Xiaobiao; Sebek, Jim; Martin, Don
2010-11-01
A new method that explores turn-by-turn beam position monitor (BPM) data to calibrate lattice models of accelerators is proposed. The turn-by-turn phase space coordinates at one location of the ring are first established using data from two BPMs separated by a simple section with a known transfer matrix, such as a drift space. The phase space coordinates are then tracked with the model to predict positions at other BPMs, which can be compared to measurements. The model is adjusted to minimize the difference between the measured and predicted orbit data. BPM gains and rolls are included as fitting variables. This technique can be applied to either the entire or a section of the ring. We have tested the method experimentally on a part of the SPEAR3 ring.
International Nuclear Information System (INIS)
Hasenfratz, P.
1983-01-01
The author presents a general introduction to lattice gauge theories and discusses non-perturbative methods in the gauge sector. He then shows how the lattice works in obtaining the string tension in SU(2). Lattice QCD at finite physical temperature is discussed. Universality tests in SU(2) lattice QCD are presented. SU(3) pure gauge theory is briefly dealt with. Finally, fermions on the lattice are considered. (Auth.)
International Nuclear Information System (INIS)
Murtazaev, A.K.; Ramazanov, M.K.; Badiev, M.K.
2009-01-01
The critical properties of the 3D frustrated antiferromagnetic Heisenberg model on a triangular lattice are investigated by the replica Monte Carlo method. The static magnetic and chiral critical exponents of heat capacity a = 0.05(2), magnetization Β 0.30(1), Β k = 0.52(2), susceptibility Γ = 1.36(2), Γ k = 0.93(3), and correlation radius Ν 0.64(1), Ν k = 0.64(2) are calculated by using the finitesize scaling theory. The critical Fisher exponents η = - 0.06(3), η k = 0.63(4) for this model are estimated for the first time. A new universality class of the critical behavior is shown to be formed by the 3D frustrated Heisenberg model on the triangular lattice. A type of the interlayer exchange interaction is found to influence the universality class of antiferromagnetic Heisenberg model on the a triangular lattice.
DEFF Research Database (Denmark)
Christensen, Britt Stenhøj Baun
-teknik (Computed Tomography) til at visualisere og kvantificere de eksperimentelle poreskala systemer. Både en medicinsk CT-scanner og et synkrotron baseret skanningssystem med høj billede opløselighed blev anvendt. Numerisk modellering af poreskala processerne blev gjort ved hjælp af en lattice Boltzmann model...... for testning af en Shan-Chen lattice Boltzmann model. Ved anvendelse af simple veldefinerede to-fase systemer blev en kalibreringsprocedure skitseret til identificering af de dimensionsløse modelparametre og deres kobling til overfladespænding og kontaktvinkel egenskaberne af det fysiske system. Det blev taget...
Phase diagram of the Kondo-Heisenberg model on honeycomb lattice with geometrical frustration
Li, Huan; Song, Hai-Feng; Liu, Yu
2016-11-01
We calculated the phase diagram of the Kondo-Heisenberg model on a two-dimensional honeycomb lattice with both nearest-neighbor and next-nearest-neighbor antiferromagnetic spin exchanges, to investigate the interplay between RKKY and Kondo interactions in the presence of magnetic frustration. Within a mean-field decoupling technology in slave-fermion representation, we derived the zero-temperature phase diagram as a function of Kondo coupling J k and frustration strength Q. The geometrical frustration can destroy the magnetic order, driving the original antiferromagnetic (AF) phase to non-magnetic valence bond solids (VBS). In addition, we found two distinct VBS. As J k is increased, a phase transition from AF to Kondo paramagnetic (KP) phase occurs, without the intermediate phase coexisting AF order with Kondo screening found in square lattice systems. In the KP phase, the enhancement of frustration weakens the Kondo screening effect, resulting in a phase transition from KP to VBS. We also found a process to recover the AF order from VBS by increasing J k in a wide range of frustration strength. Our work may provide predictions for future experimental observation of new processes of quantum phase transitions in frustrated heavy-fermion compounds.
The Pore-scale modeling of multiphase flows in reservoir rocks using the lattice Boltzmann method
Mu, Y.; Baldwin, C. H.; Toelke, J.; Grader, A.
2011-12-01
Digital rock physics (DRP) is a new technology to compute the physical and fluid flow properties of reservoir rocks. In this approach, pore scale images of the porous rock are obtained and processed to create highly accurate 3D digital rock sample, and then the rock properties are evaluated by advanced numerical methods at the pore scale. Ingrain's DRP technology is a breakthrough for oil and gas companies that need large volumes of accurate results faster than the current special core analysis (SCAL) laboratories can normally deliver. In this work, we compute the multiphase fluid flow properties of 3D digital rocks using D3Q19 immiscible LBM with two relaxation times (TRT). For efficient implementation on GPU, we improved and reformulated color-gradient model proposed by Gunstensen and Rothmann. Furthermore, we only use one-lattice with the sparse data structure: only allocate memory for pore nodes on GPU. We achieved more than 100 million fluid lattice updates per second (MFLUPS) for two-phase LBM on single Fermi-GPU and high parallel efficiency on Multi-GPUs. We present and discuss our simulation results of important two-phase fluid flow properties, such as capillary pressure and relative permeabilities. We also investigate the effects of resolution and wettability on multiphase flows. Comparison of direct measurement results with the LBM-based simulations shows practical ability of DRP to predict two-phase flow properties of reservoir rock.
One dimensionalization in the spin-1 Heisenberg model on the anisotropic triangular lattice
Gonzalez, M. G.; Ghioldi, E. A.; Gazza, C. J.; Manuel, L. O.; Trumper, A. E.
2017-11-01
We investigate the effect of dimensional crossover in the ground state of the antiferromagnetic spin-1 Heisenberg model on the anisotropic triangular lattice that interpolates between the regime of weakly coupled Haldane chains (J'≪J ) and the isotropic triangular lattice (J'=J ). We use the density-matrix renormalization group (DMRG) and Schwinger boson theory performed at the Gaussian correction level above the saddle-point solution. Our DMRG results show an abrupt transition between decoupled spin chains and the spirally ordered regime at (J'/J) c˜0.42 , signaled by the sudden closing of the spin gap. Coming from the magnetically ordered side, the computation of the spin stiffness within Schwinger boson theory predicts the instability of the spiral magnetic order toward a magnetically disordered phase with one-dimensional features at (J'/J) c˜0.43 . The agreement of these complementary methods, along with the strong difference found between the intra- and the interchain DMRG short spin-spin correlations for sufficiently large values of the interchain coupling, suggests that the interplay between the quantum fluctuations and the dimensional crossover effects gives rise to the one-dimensionalization phenomenon in this frustrated spin-1 Hamiltonian.
Sensitivity and Uncertainty Analysis for coolant void reactivity in a CANDU Fuel Lattice Cell Model
Energy Technology Data Exchange (ETDEWEB)
Yoo, Seung Yeol; Shim, Hyung Jin [Seoul National University, Seoul (Korea, Republic of)
2016-10-15
In this study, the EPBM is implemented in Seoul National university Monte Carlo (MC) code, McCARD which has the k uncertainty evaluation capability by the adjoint-weighted perturbation (AWP) method. The implementation is verified by comparing the sensitivities of the k-eigenvalue difference to the microscopic cross sections computed by the DPBM and the direct subtractions for the TMI-1 pin-cell problem. The uncertainty of the coolant void reactivity (CVR) in a CANDU fuel lattice model due to the ENDF/B-VII.1 covariance data is calculated by its sensitivities estimated by the EPBM. The method based on the eigenvalue perturbation theory (EPBM) utilizes the 1st order adjoint-weighted perturbation (AWP) technique to estimate the sensitivity of the eigenvalue difference. Furthermore this method can be easily applied in a S/U analysis code system equipped with the eigenvalue sensitivity calculation capability. The EPBM is implemented in McCARD code and verified by showing good agreement with reference solution. Then the McCARD S/U analysis have been performed with the EPBM module for the CVR in CANDU fuel lattice problem. It shows that the uncertainty contributions of nu of {sup 235}U and gamma reaction of {sup 238}U are dominant.
Phase-field-based lattice Boltzmann modeling of large-density-ratio two-phase flows
Liang, Hong; Xu, Jiangrong; Chen, Jiangxing; Wang, Huili; Chai, Zhenhua; Shi, Baochang
2018-03-01
In this paper, we present a simple and accurate lattice Boltzmann (LB) model for immiscible two-phase flows, which is able to deal with large density contrasts. This model utilizes two LB equations, one of which is used to solve the conservative Allen-Cahn equation, and the other is adopted to solve the incompressible Navier-Stokes equations. A forcing distribution function is elaborately designed in the LB equation for the Navier-Stokes equations, which make it much simpler than the existing LB models. In addition, the proposed model can achieve superior numerical accuracy compared with previous Allen-Cahn type of LB models. Several benchmark two-phase problems, including static droplet, layered Poiseuille flow, and spinodal decomposition are simulated to validate the present LB model. It is found that the present model can achieve relatively small spurious velocity in the LB community, and the obtained numerical results also show good agreement with the analytical solutions or some available results. Lastly, we use the present model to investigate the droplet impact on a thin liquid film with a large density ratio of 1000 and the Reynolds number ranging from 20 to 500. The fascinating phenomena of droplet splashing is successfully reproduced by the present model and the numerically predicted spreading radius exhibits to obey the power law reported in the literature.
Regularized lattice Boltzmann model for immiscible two-phase flows with power-law rheology
Ba, Yan; Wang, Ningning; Liu, Haihu; Li, Qiang; He, Guoqiang
2018-03-01
In this work, a regularized lattice Boltzmann color-gradient model is developed for the simulation of immiscible two-phase flows with power-law rheology. This model is as simple as the Bhatnagar-Gross-Krook (BGK) color-gradient model except that an additional regularization step is introduced prior to the collision step. In the regularization step, the pseudo-inverse method is adopted as an alternative solution for the nonequilibrium part of the total distribution function, and it can be easily extended to other discrete velocity models no matter whether a forcing term is considered or not. The obtained expressions for the nonequilibrium part are merely related to macroscopic variables and velocity gradients that can be evaluated locally. Several numerical examples, including the single-phase and two-phase layered power-law fluid flows between two parallel plates, and the droplet deformation and breakup in a simple shear flow, are conducted to test the capability and accuracy of the proposed color-gradient model. Results show that the present model is more stable and accurate than the BGK color-gradient model for power-law fluids with a wide range of power-law indices. Compared to its multiple-relaxation-time counterpart, the present model can increase the computing efficiency by around 15%, while keeping the same accuracy and stability. Also, the present model is found to be capable of reasonably predicting the critical capillary number of droplet breakup.
Formation of spin-polarons in the ferromagnetic Kondo lattice model away from half-filling
International Nuclear Information System (INIS)
Arredondo, Y; Navarro, O; Vallejo, E; Avignon, M
2012-01-01
Even though realistic one-dimensional experiments in the field of half-metallic semiconductors are not at hand yet, we are interested in the underlying fundamental physics. In this regard we study a one-dimensional ferromagnetic Kondo lattice model, a model in which a conduction band is coupled ferromagnetically to a background of localized d moments with coupling constant J H , and investigate the T = 0 phase diagram as a function of the antiferromagnetic interaction J between the localized moments and the band-filling n, since it has been observed that doping of the compounds has led to formation of magnetic domains. We explore the spin-polaron formation by looking at the nearest-neighbour correlation functions in the spin and charge regimes for which we use the density matrix renormalization group method, which is a highly efficient method to investigate quasi-one-dimensional strongly correlated systems. (paper)
Selective Advantage of Recombination in Evolving Protein Populations:. a Lattice Model Study
Williams, Paul D.; Pollock, David D.; Goldstein, Richard A.
Recent research has attempted to clarify the contributions of several mutational processes, such as substitutions or homologous recombination. Simplistic, tractable protein models, which determine the compact native structure phenotype from the sequence genotype, are well-suited to such studies. In this paper, we use a lattice-protein model to examine the effects of point mutation and homologous recombination on evolving populations of proteins. We find that while the majority of mutation and recombination events are neutral or deleterious, recombination is far more likely to be beneficial. This results in a faster increase in fitness during evolution, although the final fitness level is not significantly changed. This transient advantage provides an evolutionary advantage to subpopulations that undergo recombination, allowing fixation of recombination to occur in the population.
Color-gradient lattice Boltzmann model for simulating droplet motion with contact-angle hysteresis.
Ba, Yan; Liu, Haihu; Sun, Jinju; Zheng, Rongye
2013-10-01
Lattice Boltzmann method (LBM) is an effective tool for simulating the contact-line motion due to the nature of its microscopic dynamics. In contact-line motion, contact-angle hysteresis is an inherent phenomenon, but it is neglected in most existing color-gradient based LBMs. In this paper, a color-gradient based multiphase LBM is developed to simulate the contact-line motion, particularly with the hysteresis of contact angle involved. In this model, the perturbation operator based on the continuum surface force concept is introduced to model the interfacial tension, and the recoloring operator proposed by Latva-Kokko and Rothman is used to produce phase segregation and resolve the lattice pinning problem. At the solid surface, the color-conserving wetting boundary condition [Hollis et al., IMA J. Appl. Math. 76, 726 (2011)] is applied to improve the accuracy of simulations and suppress spurious currents at the contact line. In particular, we present a numerical algorithm to allow for the effect of the contact-angle hysteresis, in which an iterative procedure is used to determine the dynamic contact angle. Numerical simulations are conducted to verify the developed model, including the droplet partial wetting process and droplet dynamical behavior in a simple shear flow. The obtained results are compared with theoretical solutions and experimental data, indicating that the model is able to predict the equilibrium droplet shape as well as the dynamic process of partial wetting and thus permits accurate prediction of contact-line motion with the consideration of contact-angle hysteresis.
An improved public goods game model with reputation effect on the spatial lattices
International Nuclear Information System (INIS)
Zhou, Tianwei; Ding, Shuai; Fan, Wenjuan; Wang, Hao
2016-01-01
Highlights: • The reputation effect is added into the spatial public goods game model. • The individual utility is calculated as a combination of payoff and reputation. • The individual reputation will be adaptively modified as the system evolves. • The larger the reputation factor, the higher the cooperation level. - Abstract: How to model the evolution of cooperation within the population is an important and interdisciplinary issue across the academia. In this paper, we propose an improved public goods game model with reputation effect on spatial lattices to investigate the evolution of cooperation regarding the allocation of public resources. In our model, we modify the individual utility or fitness as a product of the present payoff and reputation-related power function, and strategy update adopts a Fermi-like probability function during the game evolution. Meanwhile, for an interaction between a pair of partners, the reputation of a cooperative agent will be accrued beyond two units, but the defective player will decrease his reputation by one unit. Extensive Monte Carlo numerical simulations indicate the introduction of reputation will foster the formation of cooperative clusters, and greatly enhance the level of public cooperation on the spatial lattices. The larger reputation factor leads to the higher cooperation level since the reputation effect will be enormously embedded into the utility evaluation under this scenario. The current results are vastly beneficial to understand the persistence and emergence of cooperation among many natural, social and synthetic systems, and also provide some useful suggestions to devise the feasible social governance measures and modes for the public resources or affairs.
Three-dimensional lattice Boltzmann model for immiscible two-phase flow simulations.
Liu, Haihu; Valocchi, Albert J; Kang, Qinjun
2012-04-01
We present an improved three-dimensional 19-velocity lattice Boltzmann model for immisicible binary fluids with variable viscosity and density ratios. This model uses a perturbation step to generate the interfacial tension and a recoloring step to promote phase segregation and maintain surfaces. A generalized perturbation operator is derived using the concept of a continuum surface force together with the constraints of mass and momentum conservation. A theoretical expression for the interfacial tension is determined directly without any additional analysis and assumptions. The recoloring algorithm proposed by Latva-Kokko and Rothman is applied for phase segregation, which minimizes the spurious velocities and removes lattice pinning. This model is first validated against the Laplace law for a stationary bubble. It is found that the interfacial tension is predicted well for density ratios up to 1000. The model is then used to simulate droplet deformation and breakup in simple shear flow. We compute droplet deformation at small capillary numbers in the Stokes regime and find excellent agreement with the theoretical Taylor relation for the segregation parameter β=0.7. In the limit of creeping flow, droplet breakup occurs at a critical capillary number 0.35
Improved thermal lattice Boltzmann model for simulation of liquid-vapor phase change
Li, Qing; Zhou, P.; Yan, H. J.
2017-12-01
In this paper, an improved thermal lattice Boltzmann (LB) model is proposed for simulating liquid-vapor phase change, which is aimed at improving an existing thermal LB model for liquid-vapor phase change [S. Gong and P. Cheng, Int. J. Heat Mass Transfer 55, 4923 (2012), 10.1016/j.ijheatmasstransfer.2012.04.037]. First, we emphasize that the replacement of ∇ .(λ ∇ T ) /∇.(λ ∇ T ) ρ cV ρ cV with ∇ .(χ ∇ T ) is an inappropriate treatment for diffuse interface modeling of liquid-vapor phase change. Furthermore, the error terms ∂t 0(T v ) +∇ .(T vv ) , which exist in the macroscopic temperature equation recovered from the previous model, are eliminated in the present model through a way that is consistent with the philosophy of the LB method. Moreover, the discrete effect of the source term is also eliminated in the present model. Numerical simulations are performed for droplet evaporation and bubble nucleation to validate the capability of the model for simulating liquid-vapor phase change. It is shown that the numerical results of the improved model agree well with those of a finite-difference scheme. Meanwhile, it is found that the replacement of ∇ .(λ ∇ T ) /∇ .(λ ∇ T ) ρ cV ρ cV with ∇ .(χ ∇ T ) leads to significant numerical errors and the error terms in the recovered macroscopic temperature equation also result in considerable errors.
Reduction of a Z(3) gauge theory on the flat lattices to the spin-1 BEG model
International Nuclear Information System (INIS)
Ananikian, N.S.; Shcherbakov, R.R.
1995-01-01
The Z(3) gauge model with double plaquette representation of the action on the flat triangular and square lattices is constructed. It is reduced to the spin-1 Blume-Emery-Griffiths (BEG) model. An Ising-type critical line of a second-order phase transition is found. ((orig.))
International Nuclear Information System (INIS)
Enders, Sabine; Browarzik, Dieter
2014-01-01
Graphical abstract: - Highlights: • Calculation of the (liquid + liquid) equilibrium of hyperbranched polymer solutions. • Description of branching effects by the lattice-cluster theory. • Consideration of self- and cross association by chemical association models. • Treatment of the molar-mass polydispersity by the use of continuous thermodynamics. • Improvement of the theoretical results by the incorporation of polydispersity. - Abstract: The (liquid + liquid) equilibrium of solutions of hyperbranched polymers of the Boltorn type is modeled in the framework of lattice-cluster theory. The association effects are described by the chemical association models CALM (for self association) and ECALM (for cross association). For the first time the molar mass polydispersity of the hyperbranched polymers is taken into account. For this purpose continuous thermodynamics is applied. Because the segment-molar excess Gibbs free energy depends on the number average of the segment number of the polymer the treatment is more general than in previous papers on continuous thermodynamics. The polydispersity is described by a generalized Schulz–Flory distribution. The calculation of the cloud-point curve reduces to two equations that have to be numerically solved. Conditions for the calculation of the spinodal curve and of the critical point are derived. The calculated results are compared to experimental data taken from the literature. For Boltorn solutions in non-polar solvents the polydispersity influence is small. In all other of the considered cases polydispersity influences the (liquid + liquid) equilibrium considerably. However, association and polydispersity influence phase equilibrium in a complex manner. Taking polydispersity into account the accuracy of the calculations is improved, especially, in the diluted region
Preformed template fluctuations promote fibril formation: Insights from lattice and all-atom models
Energy Technology Data Exchange (ETDEWEB)
Kouza, Maksim, E-mail: mkouza@chem.uw.edu.pl; Kolinski, Andrzej [Faculty of Chemistry, University of Warsaw, ul. Pasteura 1, 02-093 Warszaw (Poland); Co, Nguyen Truong [Department of Physics, Institute of Technology, National University of HCM City, 268 Ly Thuong Kiet Street, District 10, Ho Chi Minh City (Viet Nam); Institute for Computational Science and Technology, Quang Trung Software City, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City (Viet Nam); Nguyen, Phuong H. [Laboratoire de Biochimie Theorique, UPR 9080 CNRS, IBPC, Universite Paris 7, 13 rue Pierre et Marie Curie, 75005 Paris (France); Li, Mai Suan, E-mail: masli@ifpan.edu.pl [Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw (Poland)
2015-04-14
Fibril formation resulting from protein misfolding and aggregation is a hallmark of several neurodegenerative diseases such as Alzheimer’s and Parkinson’s diseases. Despite the fact that the fibril formation process is very slow and thus poses a significant challenge for theoretical and experimental studies, a number of alternative pictures of molecular mechanisms of amyloid fibril formation have been recently proposed. What seems to be common for the majority of the proposed models is that fibril elongation involves the formation of pre-nucleus seeds prior to the creation of a critical nucleus. Once the size of the pre-nucleus seed reaches the critical nucleus size, its thermal fluctuations are expected to be small and the resulting nucleus provides a template for sequential (one-by-one) accommodation of added monomers. The effect of template fluctuations on fibril formation rates has not been explored either experimentally or theoretically so far. In this paper, we make the first attempt at solving this problem by two sets of simulations. To mimic small template fluctuations, in one set, monomers of the preformed template are kept fixed, while in the other set they are allowed to fluctuate. The kinetics of addition of a new peptide onto the template is explored using all-atom simulations with explicit water and the GROMOS96 43a1 force field and simple lattice models. Our result demonstrates that preformed template fluctuations can modulate protein aggregation rates and pathways. The association of a nascent monomer with the template obeys the kinetics partitioning mechanism where the intermediate state occurs in a fraction of routes to the protofibril. It was shown that template immobility greatly increases the time of incorporating a new peptide into the preformed template compared to the fluctuating template case. This observation has also been confirmed by simulation using lattice models and may be invoked to understand the role of template fluctuations in
Modeling of monolayer charge-stabilized colloidal crystals with static hexagonal crystal lattice
Nagatkin, A. N.; Dyshlovenko, P. E.
2018-01-01
The mathematical model of monolayer colloidal crystals of charged hard spheres in liquid electrolyte is proposed. The particles in the monolayer are arranged into the two-dimensional hexagonal crystal lattice. The model enables finding elastic constants of the crystals from the stress-strain dependencies. The model is based on the nonlinear Poisson-Boltzmann differential equation. The Poisson-Boltzmann equation is solved numerically by the finite element method for any spatial configuration. The model has five geometrical and electrical parameters. The model is used to study the crystal with particles comparable in size with the Debye length of the electrolyte. The first- and second-order elastic constants are found for a broad range of densities. The model crystal turns out to be stable relative to small uniform stretching and shearing. It is also demonstrated that the Cauchy relation is not fulfilled in the crystal. This means that the pair effective interaction of any kind is not sufficient to proper model the elasticity of colloids within the one-component approach.
Lattice models and integrability: a special issue in honour of F Y Wu
Guttmann, A. J.; Jacobsen, J. L.
2012-12-01
published in the April issue of Physical Review Letters (PRL) of the same year [4], and in September 1967, Wu moved to Northeastern University to join Lieb's group. Wu taught at Northeastern for 39 years until his retirement in 2006 as the Matthews Distinguished University Professor of Physics. Over the years, Wu has published more than 230 papers and monographs, and he continues to publish after retirement. Most of his research since 1967 is in exact and rigorous analyses of lattice models and integrable systems, which is the theme of this special issue. In 1968, after Wu's arrival at Northeastern, Lieb and Wu obtained the exact solution of the ground state of the one-dimensional Hubbard model and published the result in PRL [5], a work which has since become highly important after the advent of high-temperature superconductivity. This Lieb-Wu paper and Wu's 1982 review of the Potts model in Reviews of Modern Physics [37] are among the most cited papers in condensed matter physics. Later in 1968 Lieb departed Northeastern for MIT. As a result, the full version of the solution was not published until 34 years later [38] when Lieb and Wu collaborated to work on the manuscript on the occasion of Wu's 70th birthday. Wu spent the summer of 1968 at Stony Brook as the guest of C N Yang. Working with Yang's student, C Fan, he extended the Pfaffian solution of the Ising model to general lattices and termed such models 'free-fermion', a term now in common use [6]. In 1972, Wu visited R J Baxter, whom he had met earlier in 1968 at MIT, in Canberra, Australia, with the support of a Fulbright grant. They solved the triangular-lattice Ising model with 3-spin interactions [7], a model now known as the Baxter-Wu model. It was an ideal collaboration. While Baxter derived the solution algebraically, Wu used graphical methods to reduce the problem to an Ashkin-Teller model, which greatly simplifies the presentation. While in Canberra, Wu also studied the 8-vertex model on the honeycomb
Song-Gui Chen; Chuan-Hu Zhang; Yun-Tian Feng; Qi-Cheng Sun; Feng Jin
2016-01-01
This paper presents a three-dimensional (3D) parallel multiple-relaxation-time lattice Boltzmann model (MRT-LBM) for Bingham plastics which overcomes numerical instabilities in the simulation of non-Newtonian fluids for the Bhatnagar–Gross–Krook (BGK) model. The MRT-LBM and several related mathematical models are briefly described. Papanastasiou’s modified model is incorporated for better numerical stability. The impact of the relaxation parameters of the model is studied in detail. The MRT-L...
International Nuclear Information System (INIS)
Korshunov, S.E.; Uimin, G.V.
1986-01-01
A most popular model in the family of two-dimensional uniformly-frustrated XY models is the antiferromagnetic model on a triangular lattice (AF XY(t) model). Its ground state is both continuously and twofold discretely degenerated. Different phase transitions possible in such systems are investigated. Relevant topological excitations are analyzed and a new class of such (vortices with a fractional number of circulation quanta) is discovered. Their role in determining the properties of the system proves itself essential. The characteristics of phase transitions related to breaking of discrete and continuous symmetries change. The phase diagram of the ''generalized'' AF XY(t) model is constructed. The results obtained are rederived in the representation of the Coulomb gas with half-interger charges, equivalent to the AF XY(t) model with the Berezinskii-Villain interaction
Lattice Boltzmann modeling of transport phenomena in fuel cells and flow batteries
Xu, Ao; Shyy, Wei; Zhao, Tianshou
2017-06-01
Fuel cells and flow batteries are promising technologies to address climate change and air pollution problems. An understanding of the complex multiscale and multiphysics transport phenomena occurring in these electrochemical systems requires powerful numerical tools. Over the past decades, the lattice Boltzmann (LB) method has attracted broad interest in the computational fluid dynamics and the numerical heat transfer communities, primarily due to its kinetic nature making it appropriate for modeling complex multiphase transport phenomena. More importantly, the LB method fits well with parallel computing due to its locality feature, which is required for large-scale engineering applications. In this article, we review the LB method for gas-liquid two-phase flows, coupled fluid flow and mass transport in porous media, and particulate flows. Examples of applications are provided in fuel cells and flow batteries. Further developments of the LB method are also outlined.
Linked cluster expansion in the SU(2) lattice Higgs model at strong gauge coupling
International Nuclear Information System (INIS)
Wagner, C.E.M.
1989-01-01
A linked cluster expansion is developed for the β=0 limit of the SU(2) Higgs model. This method, when combined with strong gauge coupling expansions, is used to obtain the phase transition surface and the behaviour of scalar and vector masses in the lattice regularized theory. The method, in spite of the low order of truncation of the series applied, gives a reasonable agreement with Monte Carlo data for the phase transition surface and a qualitatively good picture of the behaviour of Higgs, glueball and gauge vector boson masses, in the strong coupling limit. Some limitations of the method are discussed, and an intuitive picture of the different behaviour for small and large bare self-coupling λ is given. (orig.)
Phase diagram and topological phases in the triangular lattice Kitaev-Hubbard model
Li, Kai; Yu, Shun-Li; Gu, Zhao-Long; Li, Jian-Xin
2016-09-01
We study the half-filled Hubbard model on a triangular lattice with spin-dependent Kitaev-like hopping. Using the variational cluster approach, we identify five phases: a metallic phase, a non-coplanar chiral magnetic order, a 120° magnetic order, a nonmagnetic insulator (NMI), and an interacting Chern insulator (CI) with a nonzero Chern number. The transition from CI to NMI is characterized by the change of the charge gap from an indirect band gap to a direct Mott gap. Based on the slave-rotor mean-field theory, the NMI phase is further suggested to be a gapless Mott insulator with a spinon Fermi surface or a fractionalized CI with nontrivial spinon topology, depending on the strength of the Kitaev-like hopping. Our work highlights the rising field in which interesting phases emerge from the interplay between band topology and Mott physics.
Study of higher order cumulant expansion of U(1) lattice gauge model at finite temperature
International Nuclear Information System (INIS)
Zheng Xite; Lei Chunhong; Li Yuliang; Chen Hong
1993-01-01
The order parameter, Polyakov line , of the U(1) gauge model on N σ 3 x N τ (N τ = 1) lattice by using the cumulant expansion is calculated to the 5-th order. The emphasis is put on the behaviour of the cumulant expansion in the intermediate coupling region. The necessity of higher order expansion is clarified from the connection between the cumulant expansion and the correlation length. The variational parameter in the n-th order calculation is determined by the requirement that corrections of the n-th order expansion to the zeroth order expansion finish. The agreement with the Monte Carlo simulation is obtained not only in the weak and strong coupling regions, but also in the intermediate coupling region except in the very vicinity of the phase transition point
Time-invariant PT product and phase locking in PT -symmetric lattice models
Joglekar, Yogesh N.; Onanga, Franck Assogba; Harter, Andrew K.
2018-01-01
Over the past decade, non-Hermitian, PT -symmetric Hamiltonians have been investigated as candidates for both a fundamental, unitary, quantum theory and open systems with a nonunitary time evolution. In this paper, we investigate the implications of the former approach in the context of the latter. Motivated by the invariance of the PT (inner) product under time evolution, we discuss the dynamics of wave-function phases in a wide range of PT -symmetric lattice models. In particular, we numerically show that, starting with a random initial state, a universal, gain-site location dependent locking between wave-function phases at adjacent sites occurs in the PT -symmetry-broken region. Our results pave the way towards understanding the physically observable implications of time invariants in the nonunitary dynamics produced by PT -symmetric Hamiltonians.
Quasi-particle model for lattice QCD: quark-gluon plasma in heavy ion collisions
International Nuclear Information System (INIS)
Chandra, Vinod; Ravishankar, V.
2009-01-01
We propose a quasi-particle model to describe the lattice QCD equation of state for pure SU(3) gauge theory in its deconfined state, for T≥1.5T c . The method involves mapping the interaction part of the equation of state to an effective fugacity of otherwise non-interacting quasi-gluons. We find that this mapping is exact. Using the quasi-gluon distribution function, we determine the energy density and the modified dispersion relation for the single particle energy, in which the trace anomaly is manifest. As an application, we first determine the Debye mass, and then the important transport parameters, viz., the shear viscosity, η, and the shear viscosity to entropy density ratio, η/S. We find that both η and η/S are sensitive to the interactions, and that the interactions significantly lower both η and η/S. (orig.)
A model for the formation of lattice defects at silicon oxide precipitates in silicon
International Nuclear Information System (INIS)
Vanhellemont, J.; Gryse, O. de; Clauws, P.
2003-01-01
The critical size of silicon oxide precipitates and the formation of lattice defects by the precipitates are discussed. An expression is derived allowing estimation of self-interstitial emission by spherical precipitates as well as strain build-up during precipitate growth. The predictions are compared with published experimental data. A model for stacking fault nucleation at oxide precipitates is developed based on strain and self-interstitial accumulation during the thermal history of the wafer. During a low-temperature treatment high levels of strain develop. During subsequent high-temperature treatment, excess strain energy in the precipitate is released by self-interstitial emission leading to favourable conditions for stacking fault nucleation
Study of nonequilibrium work distributions from a fluctuating lattice Boltzmann model.
Nasarayya Chari, S Siva; Murthy, K P N; Inguva, Ramarao
2012-04-01
A system of ideal gas is switched from an initial equilibrium state to a final state not necessarily in equilibrium, by varying a macroscopic control variable according to a well-defined protocol. The distribution of work performed during the switching process is obtained. The equilibrium free energy difference, ΔF, is determined from the work fluctuation relation. Some of the work values in the ensemble shall be less than ΔF. We term these as ones that "violate" the second law of thermodynamics. A fluctuating lattice Boltzmann model has been employed to carry out the simulation of the switching experiment. Our results show that the probability of violation of the second law increases with the increase of switching time (τ) and tends to one-half in the reversible limit of τ→∞.
Density of states model for the lattice transformation in A-15 compounds
International Nuclear Information System (INIS)
Pietrass, B.; Handstein, A.; Behr, G.
1980-01-01
The cubic-tetragonal lattice transformation in A-15 compounds is described by an empirical model in which the density of states function near the Fermi energy is characterized by a two-parametric peak in addition to the constant part. Two types of peak splitting under tetragonal deformation are considered, leading to qualitatively different results about the phase transition. Results are given for the order parameter, the phase stability, the soft elastic modulus, and the paramagnetic spin susceptibility. Comparing with measurements of the magnetic susceptibility of V 3 Si single crystals near the phase transition a better agreement is obtained for a twofold degenerate density of states peak than for a threefold degenerate one. (author)
Anomalous thermoelectric phenomena in lattice models of multi-Weyl semimetals
Gorbar, E. V.; Miransky, V. A.; Shovkovy, I. A.; Sukhachov, P. O.
2017-10-01
The thermoelectric transport coefficients are calculated in a generic lattice model of multi-Weyl semimetals with a broken time-reversal symmetry by using the Kubo's linear response theory. The contributions connected with the Berry curvature-induced electromagnetic orbital and heat magnetizations are systematically taken into account. It is shown that the thermoelectric transport is profoundly affected by the nontrivial topology of multi-Weyl semimetals. In particular, the calculation reveals a number of thermal coefficients of the topological origin which describe the anomalous Nernst and thermal Hall effects in the absence of background magnetic fields. Similarly to the anomalous Hall effect, all anomalous thermoelectric coefficients are proportional to the integer topological charge of the Weyl nodes. The dependence of the thermoelectric coefficients on the chemical potential and temperature is also studied.
Lyu, Dandan; Li, Shaofan
2017-10-01
Crystal defects have microstructure, and this microstructure should be related to the microstructure of the original crystal. Hence each type of crystals may have similar defects due to the same failure mechanism originated from the same microstructure, if they are under the same loading conditions. In this work, we propose a multiscale crystal defect dynamics (MCDD) model that models defects by considering its intrinsic microstructure derived from the microstructure or material genome of the original perfect crystal. The main novelties of present work are: (1) the discrete exterior calculus and algebraic topology theory are used to construct a scale-up (coarse-grained) dual lattice model for crystal defects, which may represent all possible defect modes inside a crystal; (2) a higher order Cauchy-Born rule (up to the fourth order) is adopted to construct atomistic-informed constitutive relations for various defect process zones, and (3) an hierarchical strain gradient theory based finite element formulation is developed to support an hierarchical multiscale cohesive (process) zone model for various defects in a unified formulation. The efficiency of MCDD computational algorithm allows us to simulate dynamic defect evolution at large scale while taking into account atomistic interaction. The MCDD model has been validated by comparing of the results of MCDD simulations with that of molecular dynamics (MD) in the cases of nanoindentation and uniaxial tension. Numerical simulations have shown that MCDD model can predict dislocation nucleation induced instability and inelastic deformation, and thus it may provide an alternative solution to study crystal plasticity.
Effect of the forcing term in the pseudopotential lattice Boltzmann modeling of thermal flows.
Li, Qing; Luo, K H
2014-05-01
The pseudopotential lattice Boltzmann (LB) model is a popular model in the LB community for simulating multiphase flows. Recently, several thermal LB models, which are based on the pseudopotential LB model and constructed within the framework of the double-distribution-function LB method, were proposed to simulate thermal multiphase flows [G. Házi and A. Márkus, Phys. Rev. E 77, 026305 (2008); L. Biferale, P. Perlekar, M. Sbragaglia, and F. Toschi, Phys. Rev. Lett. 108, 104502 (2012); S. Gong and P. Cheng, Int. J. Heat Mass Transfer 55, 4923 (2012); M. R. Kamali et al., Phys. Rev. E 88, 033302 (2013)]. The objective of the present paper is to show that the effect of the forcing term on the temperature equation must be eliminated in the pseudopotential LB modeling of thermal flows. First, the effect of the forcing term on the temperature equation is shown via the Chapman-Enskog analysis. For comparison, alternative treatments that are free from the forcing-term effect are provided. Subsequently, numerical investigations are performed for two benchmark tests. The numerical results clearly show that the existence of the forcing-term effect will lead to significant numerical errors in the pseudopotential LB modeling of thermal flows.
Investigation of the three-dimensional lattice HP protein folding model using a genetic algorithm
Directory of Open Access Journals (Sweden)
Fábio L. Custódio
2004-01-01
Full Text Available An approach to the hydrophobic-polar (HP protein folding model was developed using a genetic algorithm (GA to find the optimal structures on a 3D cubic lattice. A modification was introduced to the scoring system of the original model to improve the model's capacity to generate more natural-like structures. The modification was based on the assumption that it may be preferable for a hydrophobic monomer to have a polar neighbor than to be in direct contact with the polar solvent. The compactness and the segregation criteria were used to compare structures created by the original HP model and by the modified one. An islands' algorithm, a new selection scheme and multiple-points crossover were used to improve the performance of the algorithm. Ten sequences, seven with length 27 and three with length 64 were analyzed. Our results suggest that the modified model has a greater tendency to form globular structures. This might be preferable, since the original HP model does not take into account the positioning of long polar segments. The algorithm was implemented in the form of a program with a graphical user interface that might have a didactical potential in the study of GA and on the understanding of hydrophobic core formation.
Brandow, B. H.
1986-01-01
A variational study of ground states of the orbitally nondegenerate Anderson lattice model, using a wave function with one variational parameter per Bloch state k, has been extended to deal with essentially metallic systems having a nonintegral number of electrons per site. Quasiparticle excitations are obtained by direct appeal to Landau's original definition for interacting Fermi liquids, scrEqp(k,σ)=δEtotal/δn qp(k,σ). This approach provides a simple and explicit realization of the Luttinger picture of a periodic Fermi liquid. A close correspondence is maintained between the ``interacting'' (U=∞) system and the corresponding ``noninteracting'' (U=0) case, i.e., ordinary band theory; the result can be described as a renormalized band or renormalized hybridization theory. The occupation-number distribution for the conduction orbitals displays a finite discontinuity at the Fermi surface. If the d-f hybridization is nonzero throughout the Brillouin zone, the quasiparticle spectrum will always exhibit a gap, although this gap becomes exponentially small (i.e., of order TK) in the Kondo-lattice regime. In the ``ionic'' case with precisely two electrons per site, such a system may therefore exhibit an insulating (semiconducting) gap. The quasiparticle state density exhibits a prominent spike on each side of the spectral gap, just as in the elementary hybridization model (the U=0 case). For the metallic case, with a nonintegral number of electrons per site, the Fermi level falls within one of the two sharp density peaks. The effective mass at the Fermi surface tends to be very large; enhancements by a factor >~102 are quite feasible. The foregoing variational theory has also been refined by means of a trial wave function having two variational parameters per Bloch state k. The above qualitative features are all retained, with some quantitative differences, but there are also some qualitatively new features. The most interesting of these is the appearance, within
Habilomatis, George; Chaloulakou, Archontoula
2013-10-01
Recently, a branch of particulate matter research concerns on ultrafine particles found in the urban environment, which originate, to a significant extent, from traffic sources. In urban street canyons, dispersion of ultrafine particles affects pedestrian's short term exposure and resident's long term exposure as well. The aim of the present work is the development and the evaluation of a composite lattice Boltzmann model to study the dispersion of ultrafine particles, in urban street canyon microenvironment. The proposed model has the potential to penetrate into the physics of this complex system. In order to evaluate the model performance against suitable experimental data, ultrafine particles levels have been monitored on an hourly basis for a period of 35 days, in a street canyon, in Athens area. The results of the comparative analysis are quite satisfactory. Furthermore, our modeled results are in a good agreement with the results of other computational and experimental studies. This work is a first attempt to study the dispersion of an air pollutant by application of the lattice Boltzmann method. Copyright © 2013 Elsevier B.V. All rights reserved.
Cooling as a method of finding topological dislocations in lattice models
International Nuclear Information System (INIS)
Gomberoff, K.
1989-01-01
It is well known that the O(3) two-dimensional model has configurations with topological charge Q=1 and action S/sub min/=6.69. Since the exponent characterizing the renormalization-group behavior of this model is 4π such configurations invalidate the standard scaling behavior of the topological susceptibility. The analog exponent for the four-dimensional lattice SU(2) gauge model is 10.77. If there would exist configurations with Q=1 and S<10.77 in this model, they would invalidate the standard scaling behavior of its topological susceptibility. Kremer et al. have calculated the action of different configurations during cooling runs. They report that they do not find any configuration with S<12.7 and Q=1. I show that in the O(3) two-dimensional model cooling runs fail to uncover the well-known configurations with S<8. We conclude that the cooling method is not effective in uncovering the smallest action configurations in the Q=1 sector
Numerical simulation of a lattice polymer model at its integrable point
International Nuclear Information System (INIS)
Bedini, A; Owczarek, A L; Prellberg, T
2013-01-01
We revisit an integrable lattice model of polymer collapse using numerical simulations. This model was first studied by Blöte and Nienhuis (1989 J. Phys. A: Math. Gen. 22 1415) and it describes polymers with some attraction, providing thus a model for the polymer collapse transition. At a particular set of Boltzmann weights the model is integrable and the exponents ν = 12/23 ≈ 0.522 and γ = 53/46 ≈ 1.152 have been computed via identification of the scaling dimensions x t = 1/12 and x h = −5/48. We directly investigate the polymer scaling exponents via Monte Carlo simulations using the pruned-enriched Rosenbluth method algorithm. By simulating this polymer model for walks up to length 4096 we find ν = 0.576(6) and γ = 1.045(5), which are clearly different from the predicted values. Our estimate for the exponent ν is compatible with the known θ-point value of 4/7 and in agreement with very recent numerical evaluation by Foster and Pinettes (2012 J. Phys. A: Math. Theor. 45 505003). (paper)
Mesoscopic effects in an agent-based bargaining model in regular lattices.
Poza, David J; Santos, José I; Galán, José M; López-Paredes, Adolfo
2011-03-09
The effect of spatial structure has been proved very relevant in repeated games. In this work we propose an agent based model where a fixed finite population of tagged agents play iteratively the Nash demand game in a regular lattice. The model extends the multiagent bargaining model by Axtell, Epstein and Young modifying the assumption of global interaction. Each agent is endowed with a memory and plays the best reply against the opponent's most frequent demand. We focus our analysis on the transient dynamics of the system, studying by computer simulation the set of states in which the system spends a considerable fraction of the time. The results show that all the possible persistent regimes in the global interaction model can also be observed in this spatial version. We also find that the mesoscopic properties of the interaction networks that the spatial distribution induces in the model have a significant impact on the diffusion of strategies, and can lead to new persistent regimes different from those found in previous research. In particular, community structure in the intratype interaction networks may cause that communities reach different persistent regimes as a consequence of the hindering diffusion effect of fluctuating agents at their borders.
Mesoscopic effects in an agent-based bargaining model in regular lattices.
Directory of Open Access Journals (Sweden)
David J Poza
Full Text Available The effect of spatial structure has been proved very relevant in repeated games. In this work we propose an agent based model where a fixed finite population of tagged agents play iteratively the Nash demand game in a regular lattice. The model extends the multiagent bargaining model by Axtell, Epstein and Young modifying the assumption of global interaction. Each agent is endowed with a memory and plays the best reply against the opponent's most frequent demand. We focus our analysis on the transient dynamics of the system, studying by computer simulation the set of states in which the system spends a considerable fraction of the time. The results show that all the possible persistent regimes in the global interaction model can also be observed in this spatial version. We also find that the mesoscopic properties of the interaction networks that the spatial distribution induces in the model have a significant impact on the diffusion of strategies, and can lead to new persistent regimes different from those found in previous research. In particular, community structure in the intratype interaction networks may cause that communities reach different persistent regimes as a consequence of the hindering diffusion effect of fluctuating agents at their borders.
Neutronic calculations of hexagonal lattice nuclear reactors: Modelling of the CAREM-25 reactor
International Nuclear Information System (INIS)
Pacio, Julio Cesar
2008-01-01
This work was carried out in the frame of the Cnea CAREM-25 project (Central Argentina de Elementos Modulares).This project involves the development and construction of an argentinian design nuclear reactor for producing electricity. It's a PWR type (light water moderated and enriched U02 fueled) integrated reactor in an hexagonal lattice.The total power of this prototype is 100 MW thermal. In this frame, the main objective of this work is to consolidate and validate a neutronic line of calculus which can be applied to the CAREM-25 core.At a first analysis at cell level, the different fuel elements were modeled with the Dragon code, obtaining homogenised and condensed cross sections.Then a core level analysis with the Puma code was performed at full power condition and room temperature. A comparison of the obtained results is needed.For this reason, a Monte Carlo analysis (at room temperature) was performed.Also a validation of the Dragon code was carried out on the base of experimental data of WWER type lattices (similars to CAREM).The confidence on the results is then granted and their uncertainties were quantified.The Dragon-Puma line of calculus is then established and the main objective of this work is achieved. A full neutronic analysis should be followed by thermohydraulics calculations in an iterative procedure, and it would be the objective of future works.Finally, a burnup analysis was performed, at cell and core level.The design condition for extraction burnup and fuel cycle duration were verified. [es
Lifanov, Yuri; Vorselaars, Bart; Quigley, David
2016-12-07
We study a three-species analogue of the Potts lattice gas model of nucleation from solution in a regime where partially disordered solute is a viable thermodynamic phase. Using a multicanonical sampling protocol, we compute phase diagrams for the system, from which we determine a parameter regime where the partially disordered phase is metastable almost everywhere in the temperature-fugacity plane. The resulting model shows non-trivial nucleation and growth behaviour, which we examine via multidimensional free energy calculations. We consider the applicability of the model in capturing the multi-stage nucleation mechanisms of polymorphic biominerals (e.g., CaCO 3 ). We then quantitatively explore the kinetics of nucleation in our model using the increasingly popular "seeding" method. We compare the resulting free energy barrier heights to those obtained via explicit free energy calculations over a wide range of temperatures and fugacities, carefully considering the propagation of statistical error. We find that the ability of the "seeding" method to reproduce accurate free energy barriers is dependent on the degree of supersaturation, and severely limited by the use of a nucleation driving force Δμ computed for bulk phases. We discuss possible reasons for this in terms of underlying kinetic assumptions, and those of classical nucleation theory.
Electronic transport on the spatial structure of the protein: Three-dimensional lattice model
International Nuclear Information System (INIS)
Sarmento, R.G.; Frazão, N.F.; Macedo-Filho, A.
2017-01-01
Highlights: • The electronic transport on the structure of the three-dimensional lattice model of the protein is studied. • The signing of the current–voltage is directly affected by permutations of the weak bonds in the structure. • Semiconductor behave of the proteins suggest a potential application in the development of novel biosensors. - Abstract: We report a numerical analysis of the electronic transport in protein chain consisting of thirty-six standard amino acids. The protein chains studied have three-dimensional structure, which can present itself in three distinct conformations and the difference consist in the presence or absence of thirteen hydrogen-bondings. Our theoretical method uses an electronic tight-binding Hamiltonian model, appropriate to describe the protein segments modeled by the amino acid chain. We note that the presence and the permutations between weak bonds in the structure of proteins are directly related to the signing of the current–voltage. Furthermore, the electronic transport depends on the effect of temperature. In addition, we have found a semiconductor behave in the models investigated and it suggest a potential application in the development of novel biosensors for molecular diagnostics.
Chaparro, Daniel; Fujiwara, Gustavo E. C.; Ting, Eric; Nguyen, Nhan
2016-01-01
The need to rapidly scan large design spaces during conceptual design calls for computationally inexpensive tools such as the vortex lattice method (VLM). Although some VLM tools, such as Vorview have been extended to model fully-supersonic flow, VLM solutions are typically limited to inviscid, subcritical flow regimes. Many transport aircraft operate at transonic speeds, which limits the applicability of VLM for such applications. This paper presents a novel approach to correct three-dimensional VLM through coupling of two-dimensional transonic small disturbance (TSD) solutions along the span of an aircraft wing in order to accurately predict transonic aerodynamic loading and wave drag for transport aircraft. The approach is extended to predict flow separation and capture the attenuation of aerodynamic forces due to boundary layer viscosity by coupling the TSD solver with an integral boundary layer (IBL) model. The modeling framework is applied to the NASA General Transport Model (GTM) integrated with a novel control surface known as the Variable Camber Continuous Trailing Edge Flap (VCCTEF).
Electronic transport on the spatial structure of the protein: Three-dimensional lattice model
Energy Technology Data Exchange (ETDEWEB)
Sarmento, R.G. [Departamento de Ciências Biológicas, Universidade Federal do Piauí, 64800-000 Floriano, PI (Brazil); Frazão, N.F. [Centro de Educação e Saúde, Universidade Federal de Campina Grande, 581750-000 Cuité, PB (Brazil); Macedo-Filho, A., E-mail: amfilho@gmail.com [Campus Prof. Antonio Geovanne Alves de Sousa, Universidade Estadual do Piauí, 64260-000 Piripiri, PI (Brazil)
2017-01-30
Highlights: • The electronic transport on the structure of the three-dimensional lattice model of the protein is studied. • The signing of the current–voltage is directly affected by permutations of the weak bonds in the structure. • Semiconductor behave of the proteins suggest a potential application in the development of novel biosensors. - Abstract: We report a numerical analysis of the electronic transport in protein chain consisting of thirty-six standard amino acids. The protein chains studied have three-dimensional structure, which can present itself in three distinct conformations and the difference consist in the presence or absence of thirteen hydrogen-bondings. Our theoretical method uses an electronic tight-binding Hamiltonian model, appropriate to describe the protein segments modeled by the amino acid chain. We note that the presence and the permutations between weak bonds in the structure of proteins are directly related to the signing of the current–voltage. Furthermore, the electronic transport depends on the effect of temperature. In addition, we have found a semiconductor behave in the models investigated and it suggest a potential application in the development of novel biosensors for molecular diagnostics.
Shan, Feng; Guo, Xiasheng; Tu, Juan; Cheng, Jianchun; Zhang, Dong
The high-intensity focused ultrasound (HIFU) has become an attractive therapeutic tool for the noninvasive tumor treatment. The ultrasonic transducer is the key component in HIFU treatment to generate the HIFU energy. The dimension of focal region generated by the transducer is closely relevant to the safety of HIFU treatment. Therefore, it is essential to numerically investigate the focal region of the transducer. Although the conventional acoustic wave equations have been used successfully to describe the acoustic field, there still exist some inherent drawbacks. In this work, we presented an axisymmetric isothermal multi-relaxation-time lattice Boltzmann method (MRT-LBM) model with the Bouzidi-Firdaouss-Lallemand (BFL) boundary condition in cylindrical coordinate system. With this model, some preliminary simulations were firstly conducted to determine a reasonable value of the relaxation parameter. Then, the validity of the model was examined by comparing the results obtained with the LBM results with the Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation and the Spheroidal beam equation (SBE) for the focused transducers with different aperture angles, respectively. In addition, the influences of the aperture angle on the focal region were investigated. The proposed model in this work will provide significant references for the parameter optimization of the focused transducer for applications in the HIFU treatment or other fields, and provide new insights into the conventional acoustic numerical simulations.
International Nuclear Information System (INIS)
Boulatov, D.V.; Kazakov, V.A.
1987-01-01
We investigate the critical properties of a recently proposed exactly soluble Ising model on a planar random dynamical lattice representing a regularization of the zero-dimensional string with internal fermions. The sum over all lattices gives rise to a new quantum degree of freedom - fluctuation of the metric. The whole system of critical exponents is found: α = -1, β = 1/2, γ = 2, δ = 5, v . D = 3. To test the universality we have used the planar graphs with the coordination number equal to 4 (Φ 4 theory graphs) as well as with the equal to 3 (Φ 3 theory graphs or triangulations). The critical exponents coincide for both cases. (orig.)
International Nuclear Information System (INIS)
Dahmen, Bernd
1994-01-01
A systematic method to obtain strong coupling expansions for scattering quantities in hamiltonian lattice field theories is presented. I develop the conceptual ideas for the case of the hamiltonian field theory analogue of the Ising model, in d space and one time dimension. The main result is a convergent series representation for the scattering states and the transition matrix. To be explicit, the special cases of d=1 and d=3 spatial dimensions are discussed in detail. I compute the next-to-leading order approximation for the phase shifts. The application of the method to investigate low-energy scattering phenomena in lattice gauge theory and QCD is proposed. ((orig.))
International Nuclear Information System (INIS)
Pan, Dongqing; Chien Jen, Tien; Li, Tao; Yuan, Chris
2014-01-01
This paper characterizes the carrier gas flow in the atomic layer deposition (ALD) vacuum reactor by introducing Lattice Boltzmann Method (LBM) to the ALD simulation through a comparative study of two LBM models. Numerical models of gas flow are constructed and implemented in two-dimensional geometry based on lattice Bhatnagar–Gross–Krook (LBGK)-D2Q9 model and two-relaxation-time (TRT) model. Both incompressible and compressible scenarios are simulated and the two models are compared in the aspects of flow features, stability, and efficiency. Our simulation outcome reveals that, for our specific ALD vacuum reactor, TRT model generates better steady laminar flow features all over the domain with better stability and reliability than LBGK-D2Q9 model especially when considering the compressible effects of the gas flow. The LBM-TRT is verified indirectly by comparing the numerical result with conventional continuum-based computational fluid dynamics solvers, and it shows very good agreement with these conventional methods. The velocity field of carrier gas flow through ALD vacuum reactor was characterized by LBM-TRT model finally. The flow in ALD is in a laminar steady state with velocity concentrated at the corners and around the wafer. The effects of flow fields on precursor distributions, surface absorptions, and surface reactions are discussed in detail. Steady and evenly distributed velocity field contribute to higher precursor concentration near the wafer and relatively lower particle velocities help to achieve better surface adsorption and deposition. The ALD reactor geometry needs to be considered carefully if a steady and laminar flow field around the wafer and better surface deposition are desired
Energy Technology Data Exchange (ETDEWEB)
Pan, Dongqing; Chien Jen, Tien [Department of Mechanical Engineering, University of Wisconsin-Milwaukee, Milwaukee, Wisconsin 53201 (United States); Li, Tao [School of Mechanical Engineering, Dalian University of Technology, Dalian 116024 (China); Yuan, Chris, E-mail: cyuan@uwm.edu [Department of Mechanical Engineering, University of Wisconsin-Milwaukee, 3200 North Cramer Street, Milwaukee, Wisconsin 53211 (United States)
2014-01-15
This paper characterizes the carrier gas flow in the atomic layer deposition (ALD) vacuum reactor by introducing Lattice Boltzmann Method (LBM) to the ALD simulation through a comparative study of two LBM models. Numerical models of gas flow are constructed and implemented in two-dimensional geometry based on lattice Bhatnagar–Gross–Krook (LBGK)-D2Q9 model and two-relaxation-time (TRT) model. Both incompressible and compressible scenarios are simulated and the two models are compared in the aspects of flow features, stability, and efficiency. Our simulation outcome reveals that, for our specific ALD vacuum reactor, TRT model generates better steady laminar flow features all over the domain with better stability and reliability than LBGK-D2Q9 model especially when considering the compressible effects of the gas flow. The LBM-TRT is verified indirectly by comparing the numerical result with conventional continuum-based computational fluid dynamics solvers, and it shows very good agreement with these conventional methods. The velocity field of carrier gas flow through ALD vacuum reactor was characterized by LBM-TRT model finally. The flow in ALD is in a laminar steady state with velocity concentrated at the corners and around the wafer. The effects of flow fields on precursor distributions, surface absorptions, and surface reactions are discussed in detail. Steady and evenly distributed velocity field contribute to higher precursor concentration near the wafer and relatively lower particle velocities help to achieve better surface adsorption and deposition. The ALD reactor geometry needs to be considered carefully if a steady and laminar flow field around the wafer and better surface deposition are desired.
Monte Carlo simulations with Symanzik's improved actions in the lattice 0(3) non-linear sigma-model
International Nuclear Information System (INIS)
Berg, B.; Montvay, I.; Meyer, S.
1983-10-01
The scaling properties of the lattice 0(3) non-linear delta-model are studied. The mass-gap, energy-momentum dispersion, correlation functions are measured by numerical Monte Carlo methods. Symanzik's tree-level and 1-loop improved actions are compared to the standard (nearest neigbour) action. (orig.)
The zig-zag walk with scattering and absorption on the real half line and in a lattice model
Wuttke, Joachim
2014-05-01
The Darwin-Hamilton equations, describing one-dimensional transport with scattering and absorption, are expanded into a recursion. The solution involves ballot numbers. The recurrence probability as function of scattering order is given by Catalan numbers. To reproduce this analytical result in a lattice model, a novel relation between Narayana and Catalan numbers is derived.
Accelerated lattice Boltzmann model for colloidal suspensions rheology and interface morphology
Farhat, Hassan
Colloids are ubiquitous in the food, medical, cosmetic, polymer, water purification and pharmaceutical industries. Colloids thermal, mechanical and storage properties are highly dependent on their interface morphology and their rheological behavior. Numerical methods provide a cheap and reliable virtual laboratory for the study of colloids. However efficiency is a major concern to address when using numerical methods for practical applications. This work introduces the main building-blocks for an improved lattice Boltzmann-based numerical tool designed for the study of colloidal rheology and interface morphology. The efficiency of the proposed model is enhanced by using the recently developed and validated migrating multi-block algorithms for the lattice Boltzmann method (LBM). The migrating multi-block was used to simulate single component, multi-component, multiphase and single component multiphase flows. Results were validated by experimental, numerical and analytical solutions. The contamination of the fluid-fluid interface influences the colloids morphology. This issue was addressed by the introduction of the hybrid LBM for surfactant-covered droplets. The module was used for the simulation of surfactant-covered droplet deformation under shear and uniaxial extensional flows respectively and under buoyancy. Validation with experimental and theoretical results was provided. Colloids are non-Newtonian fluids which exhibit rich rheological behavior. The suppression of coalescence module is the part of the proposed model which facilitates the study of colloids rheology. The model results for the relative viscosity were in agreement with some theoretical results. Biological suspensions such as blood are macro-colloids by nature. The study of the blood flow in the microvasculature was heuristically approached by assuming the red blood cells as surfactant covered droplets. The effects of interfacial tension on the flow velocity and the droplet exclusion from the walls
Exact solution of the O(n) model on a random lattice
DEFF Research Database (Denmark)
Eynard, B.; Kristjansen, C.
1995-01-01
We present an exact solution of the O(n) model on a random lattice. The coupling constant space of our model is parametrized in terms of a set of moment variables and the same type of universality with respect to the potential as observed for the one-matrix model is found. In addition we find...... a large degree of universality with respect to n; namely for n gE ] - 2,2[ the solution can be presented in a form which is valid not only for any potential, but also for any n (not necessarily rational). The cases n = ±2 are treated separately. We give explicit expressions for the genus-zero contribution...... to the one- and two-loop correlators as well as for the genus-one contribution to the one-loop correlator and the free energy. It is shown how one can obtain from these results any multi-loop correlator and the free energy to any genus and the structure of the higher-genera contributions is described...
The critical 1-arm exponent for the ferromagnetic Ising model on the Bethe lattice
Heydenreich, Markus; Kolesnikov, Leonid
2018-04-01
We consider the ferromagnetic nearest-neighbor Ising model on regular trees (Bethe lattice), which is well-known to undergo a phase transition in the absence of an external magnetic field. The behavior of the model at critical temperature can be described in terms of various critical exponents; one of them is the critical 1-arm exponent ρ which characterizes the rate of decay of the (root) magnetization as a function of the distance to the boundary. The crucial quantity we analyze in this work is the thermal expectation of the root spin on a finite subtree, where the expected value is taken with respect to a probability measure related to the corresponding finite-volume Hamiltonian with a fixed boundary condition. The spontaneous magnetization, which is the limit of this thermal expectation in the distance between the root and the boundary (i.e., in the height of the subtree), is known to vanish at criticality. We are interested in a quantitative analysis of the rate of this convergence in terms of the critical 1-arm exponent ρ. Therefore, we rigorously prove that ⟨σ0⟩ n +, the thermal expectation of the root spin at the critical temperature and in the presence of the positive boundary condition, decays as ⟨σ0 ⟩ n +≈n-1/2 (in a rather sharp sense), where n is the height of the tree. This establishes the 1-arm critical exponent for the Ising model on regular trees (ρ =1/2 ).
Lattice Boltzmann Model of 3D Multiphase Flow in Artery Bifurcation Aneurysm Problem
Directory of Open Access Journals (Sweden)
Aizat Abas
2016-01-01
Full Text Available This paper simulates and predicts the laminar flow inside the 3D aneurysm geometry, since the hemodynamic situation in the blood vessels is difficult to determine and visualize using standard imaging techniques, for example, magnetic resonance imaging (MRI. Three different types of Lattice Boltzmann (LB models are computed, namely, single relaxation time (SRT, multiple relaxation time (MRT, and regularized BGK models. The results obtained using these different versions of the LB-based code will then be validated with ANSYS FLUENT, a commercially available finite volume- (FV- based CFD solver. The simulated flow profiles that include velocity, pressure, and wall shear stress (WSS are then compared between the two solvers. The predicted outcomes show that all the LB models are comparable and in good agreement with the FVM solver for complex blood flow simulation. The findings also show minor differences in their WSS profiles. The performance of the parallel implementation for each solver is also included and discussed in this paper. In terms of parallelization, it was shown that LBM-based code performed better in terms of the computation time required.
A Bayesian spatio-temporal geostatistical model with an auxiliary lattice for large datasets
Xu, Ganggang
2015-01-01
When spatio-temporal datasets are large, the computational burden can lead to failures in the implementation of traditional geostatistical tools. In this paper, we propose a computationally efficient Bayesian hierarchical spatio-temporal model in which the spatial dependence is approximated by a Gaussian Markov random field (GMRF) while the temporal correlation is described using a vector autoregressive model. By introducing an auxiliary lattice on the spatial region of interest, the proposed method is not only able to handle irregularly spaced observations in the spatial domain, but it is also able to bypass the missing data problem in a spatio-temporal process. Because the computational complexity of the proposed Markov chain Monte Carlo algorithm is of the order O(n) with n the total number of observations in space and time, our method can be used to handle very large spatio-temporal datasets with reasonable CPU times. The performance of the proposed model is illustrated using simulation studies and a dataset of precipitation data from the coterminous United States.
A lattice-model representation of continuous-time random walks
International Nuclear Information System (INIS)
Campos, Daniel; Mendez, Vicenc
2008-01-01
We report some ideas for constructing lattice models (LMs) as a discrete approach to the reaction-dispersal (RD) or reaction-random walks (RRW) models. The analysis of a rather general class of Markovian and non-Markovian processes, from the point of view of their wavefront solutions, let us show that in some regimes their macroscopic dynamics (front speed) turns out to be different from that by classical reaction-diffusion equations, which are often used as a mean-field approximation to the problem. So, the convenience of a more general framework as that given by the continuous-time random walks (CTRW) is claimed. Here we use LMs as a numerical approach in order to support that idea, while in previous works our discussion was restricted to analytical models. For the two specific cases studied here, we derive and analyze the mean-field expressions for our LMs. As a result, we are able to provide some links between the numerical and analytical approaches studied
A lattice-model representation of continuous-time random walks
Energy Technology Data Exchange (ETDEWEB)
Campos, Daniel [School of Mathematics, Department of Applied Mathematics, University of Manchester, Manchester M60 1QD (United Kingdom); Mendez, Vicenc [Grup de Fisica Estadistica, Departament de Fisica, Universitat Autonoma de Barcelona, 08193 Bellaterra (Barcelona) (Spain)], E-mail: daniel.campos@uab.es, E-mail: vicenc.mendez@uab.es
2008-02-29
We report some ideas for constructing lattice models (LMs) as a discrete approach to the reaction-dispersal (RD) or reaction-random walks (RRW) models. The analysis of a rather general class of Markovian and non-Markovian processes, from the point of view of their wavefront solutions, let us show that in some regimes their macroscopic dynamics (front speed) turns out to be different from that by classical reaction-diffusion equations, which are often used as a mean-field approximation to the problem. So, the convenience of a more general framework as that given by the continuous-time random walks (CTRW) is claimed. Here we use LMs as a numerical approach in order to support that idea, while in previous works our discussion was restricted to analytical models. For the two specific cases studied here, we derive and analyze the mean-field expressions for our LMs. As a result, we are able to provide some links between the numerical and analytical approaches studied.
A lattice Boltzmann model for substrates with regularly structured surface roughness
Yagub, A.; Farhat, H.; Kondaraju, S.; Singh, T.
2015-11-01
Superhydrophobic surface characteristics are important in many industrial applications, ranging from the textile to the military. It was observed that surfaces fabricated with nano/micro roughness can manipulate the droplet contact angle, thus providing an opportunity to control the droplet wetting characteristics. The Shan and Chen (SC) lattice Boltzmann model (LBM) is a good numerical tool, which holds strong potentials to qualify for simulating droplets wettability. This is due to its realistic nature of droplet contact angle (CA) prediction on flat smooth surfaces. But SC-LBM was not able to replicate the CA on rough surfaces because it lacks a real representation of the physics at work under these conditions. By using a correction factor to influence the interfacial tension within the asperities, the physical forces acting on the droplet at its contact lines were mimicked. This approach allowed the model to replicate some experimentally confirmed Wenzel and Cassie wetting cases. Regular roughness structures with different spacing were used to validate the study using the classical Wenzel and Cassie equations. The present work highlights the strength and weakness of the SC model and attempts to qualitatively conform it to the fundamental physics, which causes a change in the droplet apparent contact angle, when placed on nano/micro structured surfaces.
Lattice Boltzmann model for high-order nonlinear partial differential equations
Chai, Zhenhua; He, Nanzhong; Guo, Zhaoli; Shi, Baochang
2018-01-01
In this paper, a general lattice Boltzmann (LB) model is proposed for the high-order nonlinear partial differential equation with the form ∂tϕ +∑k=1mαk∂xkΠk(ϕ ) =0 (1 ≤k ≤m ≤6 ), αk are constant coefficients, Πk(ϕ ) are some known differential functions of ϕ . As some special cases of the high-order nonlinear partial differential equation, the classical (m)KdV equation, KdV-Burgers equation, K (n ,n ) -Burgers equation, Kuramoto-Sivashinsky equation, and Kawahara equation can be solved by the present LB model. Compared to the available LB models, the most distinct characteristic of the present model is to introduce some suitable auxiliary moments such that the correct moments of equilibrium distribution function can be achieved. In addition, we also conducted a detailed Chapman-Enskog analysis, and found that the high-order nonlinear partial differential equation can be correctly recovered from the proposed LB model. Finally, a large number of simulations are performed, and it is found that the numerical results agree with the analytical solutions, and usually the present model is also more accurate than the existing LB models [H. Lai and C. Ma, Sci. China Ser. G 52, 1053 (2009), 10.1007/s11433-009-0149-3; H. Lai and C. Ma, Phys. A (Amsterdam) 388, 1405 (2009), 10.1016/j.physa.2009.01.005] for high-order nonlinear partial differential equations.
Simulations of Bingham plastic flows with the multiple-relaxation-time lattice Boltzmann model
Chen, SongGui; Sun, QiCheng; Jin, Feng; Liu, JianGuo
2014-03-01
Fresh cement mortar is a type of workable paste, which can be well approximated as a Bingham plastic and whose flow behavior is of major concern in engineering. In this paper, Papanastasiou's model for Bingham fluids is solved by using the multiplerelaxation-time lattice Boltzmann model (MRT-LB). Analysis of the stress growth exponent m in Bingham fluid flow simulations shows that Papanastasiou's model provides a good approximation of realistic Bingham plastics for values of m > 108. For lower values of m, Papanastasiou's model is valid for fluids between Bingham and Newtonian fluids. The MRT-LB model is validated by two benchmark problems: 2D steady Poiseuille flows and lid-driven cavity flows. Comparing the numerical results of the velocity distributions with corresponding analytical solutions shows that the MRT-LB model is appropriate for studying Bingham fluids while also providing better numerical stability. We further apply the MRT-LB model to simulate flow through a sudden expansion channel and the flow surrounding a round particle. Besides the rich flow structures obtained in this work, the dynamics fluid force on the round particle is calculated. Results show that both the Reynolds number Re and the Bingham number Bn affect the drag coefficients C D , and a drag coefficient with Re and Bn being taken into account is proposed. The relationship of Bn and the ratio of unyielded zone thickness to particle diameter is also analyzed. Finally, the Bingham fluid flowing around a set of randomly dispersed particles is simulated to obtain the apparent viscosity and velocity fields. These results help simulation of fresh concrete flowing in porous media.
Lattice Boltzmann model for high-order nonlinear partial differential equations.
Chai, Zhenhua; He, Nanzhong; Guo, Zhaoli; Shi, Baochang
2018-01-01
In this paper, a general lattice Boltzmann (LB) model is proposed for the high-order nonlinear partial differential equation with the form ∂_{t}ϕ+∑_{k=1}^{m}α_{k}∂_{x}^{k}Π_{k}(ϕ)=0 (1≤k≤m≤6), α_{k} are constant coefficients, Π_{k}(ϕ) are some known differential functions of ϕ. As some special cases of the high-order nonlinear partial differential equation, the classical (m)KdV equation, KdV-Burgers equation, K(n,n)-Burgers equation, Kuramoto-Sivashinsky equation, and Kawahara equation can be solved by the present LB model. Compared to the available LB models, the most distinct characteristic of the present model is to introduce some suitable auxiliary moments such that the correct moments of equilibrium distribution function can be achieved. In addition, we also conducted a detailed Chapman-Enskog analysis, and found that the high-order nonlinear partial differential equation can be correctly recovered from the proposed LB model. Finally, a large number of simulations are performed, and it is found that the numerical results agree with the analytical solutions, and usually the present model is also more accurate than the existing LB models [H. Lai and C. Ma, Sci. China Ser. G 52, 1053 (2009)1672-179910.1007/s11433-009-0149-3; H. Lai and C. Ma, Phys. A (Amsterdam) 388, 1405 (2009)PHYADX0378-437110.1016/j.physa.2009.01.005] for high-order nonlinear partial differential equations.
Energy Technology Data Exchange (ETDEWEB)
Molaeimanesh, Gholam Reza; Akbari, Mohammad Hadi [Shiraz University, Shiraz (Iran, Islamic Republic of)
2015-03-15
A pore-scale model based on the lattice Boltzmann method (LBM) is proposed for the cathode electrode of a PEM fuel cell with heterogeneous and anisotropic porous gas diffusion layer (GDL) and interdigitated flow field. An active approach is implemented to model multi-component transport in GDL, which leads to enhanced accuracy, especially at higher activation over-potentials. The core of the paper is the implementation of an electrochemical reaction with an active approach in a multi-component lattice Boltzmann model for the first time. After model validation, the capability of the presented model is demonstrated through a parametric study. Effects of activation over-potential, pressure differential between inlet and outlet gas channels, land width to channel width ratio, and channel width are investigated. The results show the significant influence of GDL microstructure on the oxygen distribution and current density profile.
Directory of Open Access Journals (Sweden)
Song Wenyu
2017-06-01
Full Text Available In the current study, a macroscopic lattice Boltzmann model for simulating the heat and moisture transport phenomenon in unsaturated porous media during the freezing process was proposed. The proposed model adopted percolation threshold to reproduce the extra resistance in frozen fringe during the freezing process. The freezing process in Kanagawa sandy loam soil was demonstrated by the proposed model. The numerical result showed good agreement with the experimental result. The proposed model also offered higher computational efficiency and better agreement with the experimental result than the existing numerical models. Lattice Boltzmann method is suitable for simulating complex heat and mass transfer process in porous media at macroscopic scale under proper dimensionless criterion, which makes it a potentially powerful tool for engineering application.
DEFF Research Database (Denmark)
Mahshid, Rasoul; Hansen, Hans Nørgaard; Loft Højbjerre, Klaus
2016-01-01
in injection molding tools and lattice structures. This research examines the effect of cellular lattice structures on the strength of workpieces additively manufactured from ultra high-strength steel powder. Two commercial SLM machines are used to fabricate cellular samples based on four architectures— solid...... with experimental data and it is shown that they agree well. The results from this research show that using lattice structures significantly reduces the strength of material with respect to solid samples while indicating no serious increase of strength compared to hollow structures. In combination with an analysis...
Two-state random walk model of lattice diffusion - 1. Self-correlation function
International Nuclear Information System (INIS)
Balakrishnan, V.; Venkataraman, G.
1981-01-01
Diffusion with interruptions (arising from localized oscillations, or traps, or mixing between jump diffusion and fluid-like diffusion, etc.) is a very general phenomenon. Its manifestations range from superionic conductance to the behaviour of hydrogen in metals. Based on a continuous-time random walk approach, we present a comprehensive two-state random walk model for the diffusion of a particle on a lattice, incorporating arbitrary holding-time distributions for both localized residence at the sites and inter-site flights, and also the correct first-waiting-time distributions. A synthesis is thus achieved of the two extremes of jump diffusion (zero flight time) and fluid-like diffusion (zero residence time). Various earlier models emerge as special cases of our theory. Among the noteworthy results obtained are: closed-form solutions (in d dimensions, and with arbitrary directional bias) for temporarily uncorrelated jump diffusion and for the fluid diffusion counterpart; a compact, general formula for the mean square displacement; the effects of a continuous spectrum of time scales in the holding-time distributions, etc. The dynamic mobility and the structure factor for 'oscillatory diffusion' are taken up in part 2. (author)
Pravinraj, T.; Patrikar, Rajendra
2017-07-01
Partial wetting surfaces and its influence on the droplet movement of micro and nano scale being contemplated for many useful applications. The dynamics of the droplet usually analyzed with a multiphase lattice Boltzmann method (LBM). In this paper, the influence of partial wetting surface on the dynamics of droplet is systematically analyzed for various cases. Splitting of droplets due to chemical gradient of the surface is studied and analyses of splitting time for various widths of the strips for different Weber numbers are computed. With the proposed model one can tune the splitting volume and time by carefully choosing a strip width and droplet position. The droplet spreading on chemically heterogeneous surfaces shows that the spreading can be controlled not only by parameters of Weber number but also by tuning strip width ratio. The transportation of the droplet from hydrophobic surface to hydrophilic surface due to chemical gradient is simulated and analyzed using our hybrid thermodynamic-image processing technique. The results prove that with the progress of time the surface free energy decreases with increase in spreading area. Finally, the transportation of a droplet on microstructure gradient is demonstrated. The model explains the temporal behaviour of droplet during the spreading, recoiling and translation along with tracking of contact angle hysteresis phenomenon.
Active and passive transport of cargo in a corrugated channel: A lattice model study
Dey, Supravat; Ching, Kevin; Das, Moumita
2018-04-01
Inside cells, cargos such as vesicles and organelles are transported by molecular motors to their correct locations via active motion on cytoskeletal tracks and passive, Brownian diffusion. During the transportation of cargos, motor-cargo complexes (MCCs) navigate the confining and crowded environment of the cytoskeletal network and other macromolecules. Motivated by this, we study a minimal two-state model of motor-driven cargo transport in confinement and predict transport properties that can be tested in experiments. We assume that the motion of the MCC is directly affected by the entropic barrier due to confinement if it is in the passive, unbound state but not in the active, bound state where it moves with a constant bound velocity. We construct a lattice model based on a Fokker Planck description of the two-state system, study it using a kinetic Monte Carlo method and compare our numerical results with analytical expressions for a mean field limit. We find that the effect of confinement strongly depends on the bound velocity and the binding kinetics of the MCC. Confinement effectively reduces the effective diffusivity and average velocity, except when it results in an enhanced average binding rate and thereby leads to a larger average velocity than when unconfined.
Energy Technology Data Exchange (ETDEWEB)
Tran, Thanh Thuy; Nguyen, Phuong H., E-mail: phuong.nguyen@ibpc.fr; Derreumaux, Philippe, E-mail: philippe.derreumaux@ibpc.fr [Laboratoire de Biochimie Théorique, UPR 9080, CNRS, Université Denis Diderot, Sorbonne Paris Cité IBPC, 13 rue Pierre et Marie Curie, 75005 Paris (France)
2016-05-28
Coarse-grained protein lattice models approximate atomistic details and keep the essential interactions. They are, therefore, suitable for capturing generic features of protein folding and amyloid formation at low computational cost. As our aim is to study the critical nucleus sizes of two experimentally well-characterized peptide fragments Aβ{sub 16−22} and Aβ{sub 37−42} of the full length Aβ{sub 1−42} Alzheimer’s peptide, it is important that simulations with the lattice model reproduce all-atom simulations. In this study, we present a comprehensive force field parameterization based on the OPEP (Optimized Potential for Efficient protein structure Prediction) force field for an on-lattice protein model, which incorporates explicitly the formation of hydrogen bonds and directions of side-chains. Our bottom-up approach starts with the determination of the best lattice force parameters for the Aβ{sub 16−22} dimer by fitting its equilibrium parallel and anti-parallel β-sheet populations to all-atom simulation results. Surprisingly, the calibrated force field is transferable to the trimer of Aβ{sub 16−22} and the dimer and trimer of Aβ{sub 37−42}. Encouraged by this finding, we characterized the free energy landscapes of the two decamers. The dominant structure of the Aβ{sub 16−22} decamer matches the microcrystal structure. Pushing the simulations for aggregates between 4-mer and 12-mer suggests a nucleus size for fibril formation of 10 chains. In contrast, the Aβ{sub 37−42} decamer is largely disordered with mixed by parallel and antiparallel chains, suggesting that the nucleus size is >10 peptides. Our refined force field coupled to this on-lattice model should provide useful insights into the critical nucleation number associated with neurodegenerative diseases.
Malpetti, Daniele; Roscilde, Tommaso
2017-02-01
The mean-field approximation is at the heart of our understanding of complex systems, despite its fundamental limitation of completely neglecting correlations between the elementary constituents. In a recent work [Phys. Rev. Lett. 117, 130401 (2016), 10.1103/PhysRevLett.117.130401], we have shown that in quantum many-body systems at finite temperature, two-point correlations can be formally separated into a thermal part and a quantum part and that quantum correlations are generically found to decay exponentially at finite temperature, with a characteristic, temperature-dependent quantum coherence length. The existence of these two different forms of correlation in quantum many-body systems suggests the possibility of formulating an approximation, which affects quantum correlations only, without preventing the correct description of classical fluctuations at all length scales. Focusing on lattice boson and quantum Ising models, we make use of the path-integral formulation of quantum statistical mechanics to introduce such an approximation, which we dub quantum mean-field (QMF) approach, and which can be readily generalized to a cluster form (cluster QMF or cQMF). The cQMF approximation reduces to cluster mean-field theory at T =0 , while at any finite temperature it produces a family of systematically improved, semi-classical approximations to the quantum statistical mechanics of the lattice theory at hand. Contrary to standard MF approximations, the correct nature of thermal critical phenomena is captured by any cluster size. In the two exemplary cases of the two-dimensional quantum Ising model and of two-dimensional quantum rotors, we study systematically the convergence of the cQMF approximation towards the exact result, and show that the convergence is typically linear or sublinear in the boundary-to-bulk ratio of the clusters as T →0 , while it becomes faster than linear as T grows. These results pave the way towards the development of semiclassical numerical
Qin, Feifei; Mazloomi Moqaddam, Ali; Kang, Qinjun; Derome, Dominique; Carmeliet, Jan
2018-03-01
An entropic multiple-relaxation-time lattice Boltzmann approach is coupled to a multirange Shan-Chen pseudopotential model to study the two-phase flow. Compared with previous multiple-relaxation-time multiphase models, this model is stable and accurate for the simulation of a two-phase flow in a much wider range of viscosity and surface tension at a high liquid-vapor density ratio. A stationary droplet surrounded by equilibrium vapor is first simulated to validate this model using the coexistence curve and Laplace's law. Then, two series of droplet impact behavior, on a liquid film and a flat surface, are simulated in comparison with theoretical or experimental results. Droplet impact on a liquid film is simulated for different Reynolds numbers at high Weber numbers. With the increase of the Sommerfeld parameter, onset of splashing is observed and multiple secondary droplets occur. The droplet spreading ratio agrees well with the square root of time law and is found to be independent of Reynolds number. Moreover, shapes of simulated droplets impacting hydrophilic and superhydrophobic flat surfaces show good agreement with experimental observations through the entire dynamic process. The maximum spreading ratio of a droplet impacting the superhydrophobic flat surface is studied for a large range of Weber numbers. Results show that the rescaled maximum spreading ratios are in good agreement with a universal scaling law. This series of simulations demonstrates that the proposed model accurately captures the complex fluid-fluid and fluid-solid interfacial physical processes for a wide range of Reynolds and Weber numbers at high density ratios.
Directory of Open Access Journals (Sweden)
Hui-Jun Guo
2014-09-01
Full Text Available Polytype stability is very important for high quality SiC single crystal growth. However, the growth conditions for the 4H, 6H and 15R polytypes are similar, and the mechanism of polytype stability is not clear. The kinetics aspects, such as surface-step nucleation, are important. The kinetic Monte Carlo method is a common tool to study surface kinetics in crystal growth. However, the present lattice models for kinetic Monte Carlo simulations cannot solve the problem of the competitive growth of two or more lattice structures. In this study, a competitive lattice model was developed for kinetic Monte Carlo simulation of the competition growth of the 4H and 6H polytypes of SiC. The site positions are fixed at the perfect crystal lattice positions without any adjustment of the site positions. Surface steps on seeds and large ratios of diffusion/deposition have positive effects on the 4H polytype stability. The 3D polytype distribution in a physical vapor transport method grown SiC ingot showed that the facet preserved the 4H polytype even if the 6H polytype dominated the growth surface. The theoretical and experimental results of polytype growth in SiC suggest that retaining the step growth mode is an important factor to maintain a stable single 4H polytype during SiC growth.
Petoussi-Henss, Nina; Becker, Janine; Greiter, Matthias; Schlattl, Helmut; Zankl, Maria; Hoeschen, Christoph
2014-03-01
In radiography there is generally a conflict between the best image quality and the lowest possible patient dose. A proven method of dosimetry is the simulation of radiation transport in virtual human models (i.e. phantoms). However, while the resolution of these voxel models is adequate for most dosimetric purposes, they cannot provide the required organ fine structures necessary for the assessment of the imaging quality. The aim of this work is to develop hybrid/dual-lattice voxel models (called also phantoms) as well as simulation methods by which patient dose and image quality for typical radiographic procedures can be determined. The results will provide a basis to investigate by means of simulations the relationships between patient dose and image quality for various imaging parameters and develop methods for their optimization. A hybrid model, based on NURBS (Non Linear Uniform Rational B-Spline) and PM (Polygon Mesh) surfaces, was constructed from an existing voxel model of a female patient. The organs of the hybrid model can be then scaled and deformed in a non-uniform way i.e. organ by organ; they can be, thus, adapted to patient characteristics without losing their anatomical realism. Furthermore, the left lobe of the lung was substituted by a high resolution lung voxel model, resulting in a dual-lattice geometry model. "Dual lattice" means in this context the combination of voxel models with different resolution. Monte Carlo simulations of radiographic imaging were performed with the code EGS4nrc, modified such as to perform dual lattice transport. Results are presented for a thorax examination.
Energy Technology Data Exchange (ETDEWEB)
Boyd, J [Cardiovascular Research Group Physics, University of New England, Armidale, NSW 2351 (Australia); Buick, J M [Department of Mechanical and Design Engineering, University of Portsmouth, Anglesea Building, Anglesea Road, Portsmouth PO1 3DJ (United Kingdom)
2008-10-21
Numerical modelling is a powerful tool in the investigation of human blood flow and arterial diseases such as atherosclerosis. It is known that near wall velocity and shear are important in the pathogenesis and progression of atherosclerosis. In this paper results for a simulation of blood flow in a three-dimensional carotid artery geometry using the lattice Boltzmann method are presented. The velocity fields in the body of the fluid are analysed at six times of interest during a physiologically accurate velocity waveform. It is found that the three-dimensional model agrees well with previous literature results for carotid artery flow. Regions of low near wall velocity and circulatory flow are observed near the outer wall of the bifurcation and in the lower regions of the external carotid artery, which are regions that are typically prone to atherosclerosis.
International Nuclear Information System (INIS)
Boyd, J; Buick, J M
2008-01-01
Numerical modelling is a powerful tool in the investigation of human blood flow and arterial diseases such as atherosclerosis. It is known that near wall velocity and shear are important in the pathogenesis and progression of atherosclerosis. In this paper results for a simulation of blood flow in a three-dimensional carotid artery geometry using the lattice Boltzmann method are presented. The velocity fields in the body of the fluid are analysed at six times of interest during a physiologically accurate velocity waveform. It is found that the three-dimensional model agrees well with previous literature results for carotid artery flow. Regions of low near wall velocity and circulatory flow are observed near the outer wall of the bifurcation and in the lower regions of the external carotid artery, which are regions that are typically prone to atherosclerosis.
Z flux-line lattices and self-dual equations in the standard model
International Nuclear Information System (INIS)
Bimonte, G.; Lozano, G.
1994-04-01
We derive gauge covariant self-dual equations for the SU(2) x U(1) y theory of electroweak interactions and show that they admit solutions describing a periodic lattice of Z-strings. (author). 14 refs
Energy Technology Data Exchange (ETDEWEB)
Pravinraj, T., E-mail: pravinraj1711@gmail.com; Patrikar, Rajendra
2017-07-01
Highlights: • A LBM model on partial wetting surface for droplet dynamics is presented by introducing a simple initial partial wetting boundary condition in SC model. • With our approach one can tune the splitting volume and time by carefully choosing strip width and position. • It is shown that the droplet spreading on chemically heterogeneous surfaces can be controlled not only by Weber number but also by tuning strip width ratio. • The directional transportation of a droplet due to chemical wetting gradient is simulated and analyzed using hybrid thermodynamic-image processing technique. • Microstructure surface and its influence on the directional wetting based transportation of droplet are demonstrated. - Abstract: Partial wetting surfaces and its influence on the droplet movement of micro and nano scale being contemplated for many useful applications. The dynamics of the droplet usually analyzed with a multiphase lattice Boltzmann method (LBM). In this paper, the influence of partial wetting surface on the dynamics of droplet is systematically analyzed for various cases. Splitting of droplets due to chemical gradient of the surface is studied and analyses of splitting time for various widths of the strips for different Weber numbers are computed. With the proposed model one can tune the splitting volume and time by carefully choosing a strip width and droplet position. The droplet spreading on chemically heterogeneous surfaces shows that the spreading can be controlled not only by parameters of Weber number but also by tuning strip width ratio. The transportation of the droplet from hydrophobic surface to hydrophilic surface due to chemical gradient is simulated and analyzed using our hybrid thermodynamic-image processing technique. The results prove that with the progress of time the surface free energy decreases with increase in spreading area. Finally, the transportation of a droplet on microstructure gradient is demonstrated. The model explains
Random lattice structures. Modelling, manufacture and FEA of their mechanical response
Maliaris, G.; Sarafis, I. T.; Lazaridis, T.; Varoutoglou, A.; Tsakataras, G.
2016-11-01
The implementation of lightweight structures in various applications, especially in Aerospace/ Automotive industries and Orthopaedics, has become a necessity due to their exceptional mechanical properties with respect to reduced weight. In this work we present a Voronoi tessellation based algorithm, which has been developed for modelling stochastic lattice structures. With the proposed algorithm, is possible to generate CAD geometry with controllable structural parameters, such as porosity, cell number and strut thickness. The digital structures were transformed into physical objects through the combination of 3D printing technics and investment casting. This process was applied to check the mechanical behaviour of generated digital models. Until now, the only way to materialize such structures into physical objects, was feasible through 3D printing methods such as Selective Laser Sintering/ Melting (SLS/ SLM). Investment casting possesses numerous advantages against SLS or SLA, with the major one being the material variety. On the other hand, several trials are required in order to calibrate the process parameters to have successful castings, which is the major drawback of investment casting. The manufactured specimens were subjected to compression tests, where their mechanical response was registered in the form of compressive load - displacement curves. Also, a finite element model was developed, using the specimens’ CAD data and compression test parameters. The FE assisted calculation of specimen plastic deformation is identical with the one of the physical object, which validates the conclusions drawn from the simulation results. As it was observed, strut contact is initiated when specimen deformation is approximately 5mm. Although FE calculated compressive force follows the same trend for the first 3mm of compression, then diverges because of the elasto-plastic FE model type definition and the occurred remeshing steps.
A hierarchical lattice spring model to simulate the mechanics of 2-D materials-based composites
Directory of Open Access Journals (Sweden)
Lucas eBrely
2015-07-01
Full Text Available In the field of engineering materials, strength and toughness are typically two mutually exclusive properties. Structural biological materials such as bone, tendon or dentin have resolved this conflict and show unprecedented damage tolerance, toughness and strength levels. The common feature of these materials is their hierarchical heterogeneous structure, which contributes to increased energy dissipation before failure occurring at different scale levels. These structural properties are the key to exceptional bioinspired material mechanical properties, in particular for nanocomposites. Here, we develop a numerical model in order to simulate the mechanisms involved in damage progression and energy dissipation at different size scales in nano- and macro-composites, which depend both on the heterogeneity of the material and on the type of hierarchical structure. Both these aspects have been incorporated into a 2-dimensional model based on a Lattice Spring Model, accounting for geometrical nonlinearities and including statistically-based fracture phenomena. The model has been validated by comparing numerical results to continuum and fracture mechanics results as well as finite elements simulations, and then employed to study how structural aspects impact on hierarchical composite material properties. Results obtained with the numerical code highlight the dependence of stress distributions on matrix properties and reinforcement dispersion, geometry and properties, and how failure of sacrificial elements is directly involved in the damage tolerance of the material. Thanks to the rapidly developing field of nanocomposite manufacture, it is already possible to artificially create materials with multi-scale hierarchical reinforcements. The developed code could be a valuable support in the design and optimization of these advanced materials, drawing inspiration and going beyond biological materials with exceptional mechanical properties.
Three-dimensional stochastic model of actin–myosin binding in the sarcomere lattice
Energy Technology Data Exchange (ETDEWEB)
Mijailovich, Srboljub M.; Kayser-Herold, Oliver; Stojanovic, Boban; Nedic, Djordje; Irving, Thomas C.; Geeves, MA (Harvard); (IIT); (U. Kent); (Kragujevac)
2016-11-18
The effect of molecule tethering in three-dimensional (3-D) space on bimolecular binding kinetics is rarely addressed and only occasionally incorporated into models of cell motility. The simplest system that can quantitatively determine this effect is the 3-D sarcomere lattice of the striated muscle, where tethered myosin in thick filaments can only bind to a relatively small number of available sites on the actin filament, positioned within a limited range of thermal movement of the myosin head. Here we implement spatially explicit actomyosin interactions into the multiscale Monte Carlo platform MUSICO, specifically defining how geometrical constraints on tethered myosins can modulate state transition rates in the actomyosin cycle. The simulations provide the distribution of myosin bound to sites on actin, ensure conservation of the number of interacting myosins and actin monomers, and most importantly, the departure in behavior of tethered myosin molecules from unconstrained myosin interactions with actin. In addition, MUSICO determines the number of cross-bridges in each actomyosin cycle state, the force and number of attached cross-bridges per myosin filament, the range of cross-bridge forces and accounts for energy consumption. At the macroscopic scale, MUSICO simulations show large differences in predicted force-velocity curves and in the response during early force recovery phase after a step change in length comparing to the two simplest mass action kinetic models. The origin of these differences is rooted in the different fluxes of myosin binding and corresponding instantaneous cross-bridge distributions and quantitatively reflects a major flaw of the mathematical description in all mass action kinetic models. Consequently, this new approach shows that accurate recapitulation of experimental data requires significantly different binding rates, number of actomyosin states, and cross-bridge elasticity than typically used in mass action kinetic models to
International Nuclear Information System (INIS)
Biddle, J.; Das Sarma, S.
2010-01-01
Localization properties of noninteracting quantum particles in one-dimensional incommensurate lattices are investigated with an exponential short-range hopping that is beyond the minimal nearest-neighbor tight-binding model. Energy dependent mobility edges are analytically predicted in this model and verified with numerical calculations. The results are then mapped to the continuum Schroedinger equation, and an approximate analytical expression for the localization phase diagram and the energy dependent mobility edges in the ground band is obtained.
Non-equilibrium relaxation in a stochastic lattice Lotka-Volterra model
Chen, Sheng; Täuber, Uwe C.
2016-04-01
We employ Monte Carlo simulations to study a stochastic Lotka-Volterra model on a two-dimensional square lattice with periodic boundary conditions. If the (local) prey carrying capacity is finite, there exists an extinction threshold for the predator population that separates a stable active two-species coexistence phase from an inactive state wherein only prey survive. Holding all other rates fixed, we investigate the non-equilibrium relaxation of the predator density in the vicinity of the critical predation rate. As expected, we observe critical slowing-down, i.e., a power law dependence of the relaxation time on the predation rate, and algebraic decay of the predator density at the extinction critical point. The numerically determined critical exponents are in accord with the established values of the directed percolation universality class. Following a sudden predation rate change to its critical value, one finds critical aging for the predator density autocorrelation function that is also governed by universal scaling exponents. This aging scaling signature of the active-to-absorbing state phase transition emerges at significantly earlier times than the stationary critical power laws, and could thus serve as an advanced indicator of the (predator) population’s proximity to its extinction threshold.
Permeability measurements and modeling of topology-optimized metallic 3-D woven lattices
International Nuclear Information System (INIS)
Zhao, Longyu; Ha, Seunghyun; Sharp, Keith W.; Geltmacher, Andrew B.; Fonda, Richard W.; Kinsey, Alex H.; Zhang, Yong; Ryan, Stephen M.; Erdeniz, Dinc; Dunand, David C.; Hemker, Kevin J.; Guest, James K.; Weihs, Timothy P.
2014-01-01
Topology optimization was combined with a 3-D weaving technique to design and fabricate structures with optimized combinations of fluid permeability and mechanical stiffness. Two different microarchitected structures are considered: one is a “standard” weave in which all wires were included, while the other is termed an “optimized” weave as specific wires were removed to maximize the permeability of the resulting porous materials with only a limited reduction in stiffness. Permeability was measured and predicted for both structures that were 3-D woven with either Cu or Ni–20Cr wires. The as-woven wires in the Cu lattices were bonded at contact points using solder or braze while the Ni–20Cr wires were bonded at contact points using pack aluminization. Permeability was measured under laminar flow conditions in all three normal directions for unbonded and bonded samples and in the optimized structure it was found to increase between 200% and 600%, depending on direction, over the standard structures. Permeability was also predicted using finite-element modeling with as-fabricated wires positions that were identified with optical microscopy or X-ray tomography; the measurements and predictions show good agreement. Lastly, the normalized permeability values significantly exceed those found for stochastic, metallic foams and other periodic structures with a material volume fraction of over 30%
International Nuclear Information System (INIS)
Zhang Qing-Yu; Zhang You-Fa; Zhu Ming-Fang; Sun Dong-Ke
2016-01-01
In the present study, the process of droplet condensation on superhydrophobic nanoarrays is simulated using a multi-component multi-phase lattice Boltzmann model. The results indicate that three typical nucleation modes of condensate droplets are produced by changing the geometrical parameters of nanoarrays. Droplets nucleated at the top (top-nucleation mode), or in the upside interpillar space of nanoarrays (side-nucleation mode), generate the non-wetting Cassie state, whereas the ones nucleated at the bottom corners between the nanoarrays (bottom-nucleation mode) present the wetting Wenzel state. Time evolutions of droplet pressures at the upside and downside of the liquid phase are analyzed to understand the wetting behaviors of the droplets condensed from different nucleation modes. The phenomena of droplet condensation on nanoarrays patterned with different hydrophilic and hydrophobic regions are simulated, indicating that the nucleation mode of condensate droplets can also be manipulated by modifying the local intrinsic wettability of nanoarray surface. The simulation results are compared well with the experimental observations reported in the literature. (paper)
The square lattice Ising model on the rectangle II: finite-size scaling limit
Hucht, Alfred
2017-06-01
Based on the results published recently (Hucht 2017 J. Phys. A: Math. Theor. 50 065201), the universal finite-size contributions to the free energy of the square lattice Ising model on the L× M rectangle, with open boundary conditions in both directions, are calculated exactly in the finite-size scaling limit L, M\\to∞ , T\\to Tc , with fixed temperature scaling variable x\\propto(T/Tc-1)M and fixed aspect ratio ρ\\propto L/M . We derive exponentially fast converging series for the related Casimir potential and Casimir force scaling functions. At the critical point T=Tc we confirm predictions from conformal field theory (Cardy and Peschel 1988 Nucl. Phys. B 300 377, Kleban and Vassileva 1991 J. Phys. A: Math. Gen. 24 3407). The presence of corners and the related corner free energy has dramatic impact on the Casimir scaling functions and leads to a logarithmic divergence of the Casimir potential scaling function at criticality.
High order Fuchsian equations for the square lattice Ising model: χ-tilde(5)
International Nuclear Information System (INIS)
Bostan, A; Boukraa, S; Guttmann, A J; Jensen, I; Hassani, S; Zenine, N; Maillard, J-M
2009-01-01
We consider the Fuchsian linear differential equation obtained (modulo a prime) for χ-tilde (5) , the five-particle contribution to the susceptibility of the square lattice Ising model. We show that one can understand the factorization of the corresponding linear differential operator from calculations using just a single prime. A particular linear combination of χ-tilde (1) and χ-tilde (3) can be removed from χ-tilde (5) and the resulting series is annihilated by a high order globally nilpotent linear ODE. The corresponding (minimal order) linear differential operator, of order 29, splits into factors of small orders. A fifth-order linear differential operator occurs as the left-most factor of the 'depleted' differential operator and it is shown to be equivalent to the symmetric fourth power of L E , the linear differential operator corresponding to the elliptic integral E. This result generalizes what we have found for the lower order terms χ-tilde (3) and χ-tilde (4) . We conjecture that a linear differential operator equivalent to a symmetric (n - 1) th power of L E occurs as a left-most factor in the minimal order linear differential operators for all χ-tilde (n) 's
Approximate critical surface of the bond-mixed square-lattice Ising model
International Nuclear Information System (INIS)
Levy, S.V.F.; Tsallis, C.; Curado, E.M.F.
1979-09-01
The critical surface of the quenched bond-mixed square-lattice spin-1/2 first-neighbour-interaction ferromagnetic Ising model (with exchange interactions J 1 and J 2 ) has been investigated. Through renormalization group and heuristical procedures, a very accurate (error inferior to 3x10 -4 in the variables t sub(i) = th (J sub(i)/k sub(b)T)) approximate numerical proposal for all points of this surface is presented. This proposal simultaneously satisfies all the available exact results concerning the surface, namely P sub(c) = 1/2, t sub(c) = √2 - 1, both limiting slopes in these points, and t 2 = (1-t 1 )/(1+t 1 ) for p = 1/2. Furthemore an analytic approximation (namely (1 - p) 1n(1 + t 1 ) + p 1n(1 + t 2 ) =(1/2)1n 2) is also proposed. In what concerns the available exact results, it only fails in reproducing one of the two limiting slopes, where there is an error of 1% in the derivative: these facts result in an estimated error less than 10 -3 (in the t-variables) for any points in the surface. (Author) [pt
Lattice Boltzmann model for thermal free surface flows with liquid-solid phase transition
International Nuclear Information System (INIS)
Attar, Elham; Koerner, Carolin
2011-01-01
Purpose: The main objective of this work is to develop an algorithm to use the Lattice Boltzmann method for solving free surface thermal flow problems with solid/liquid phase changes. Approach: A multi-distribution function model is applied to simulate hydrodynamic flow and the coupled thermal diffusion-convection problem. Findings: The free surface problem, i.e. the reconstruction of the missing distribution functions at the interface, can be solved by applying a physical transparent momentum and heat flux based methodology. The developed method is subsequently applied to some test cases in order to assess its computational potentials. Practical implications: Many industrial processes involve problems where non-isothermal motion and simultaneous solidification of fluids with free surface is important. Examples are all castings processes and especially foaming processes which are characterized by a huge and strongly changing surface. Value: A reconstruction algorithm to treat a thermal hydrodynamic problem with free surfaces is presented which is physically transparent and easy to implement.
A 3D Lattice Modelling Study of Drying Shrinkage Damage in Concrete Repair Systems
Directory of Open Access Journals (Sweden)
Mladena Luković
2016-07-01
Full Text Available Differential shrinkage between repair material and concrete substrate is considered to be the main cause of premature failure of repair systems. The magnitude of induced stresses depends on many factors, for example the degree of restraint, moisture gradients caused by curing and drying conditions, type of repair material, etc. Numerical simulations combined with experimental observations can be of great use when determining the influence of these parameters on the performance of repair systems. In this work, a lattice type model was used to simulate first the moisture transport inside a repair system and then the resulting damage as a function of time. 3D simulations were performed, and damage patterns were qualitatively verified with experimental results and cracking tendencies in different brittle and ductile materials. The influence of substrate surface preparation, bond strength between the two materials, and thickness of the repair material were investigated. Benefits of using a specially tailored fibre reinforced material, namely strain hardening cementitious composite (SHCC, for controlling the damage development due to drying shrinkage in concrete repairs was also examined.
Novel and Efficient Methods for Calculating Pressure in Polymer Lattice Models
Zhang, Pengfei; Wang, Qiang
2014-03-01
Pressure calculation in polymer lattice models is an important but nontrivial subject. The three existing methods - thermodynamic integration, repulsive wall, and sedimentation equilibrium methods - all have their limitations and cannot be used to accurately calculate the pressure at all polymer volume fractions φ. Here we propose two novel methods. In the first method, we combine Monte Carlo simulation in an expanded grand-canonical ensemble with the Wang-Landau - Optimized Ensemble (WL-OE) simulation to calculate the pressure as a function of polymer volume fraction, which is very efficient at low to intermediate φ and exhibits negligible finite-size effects. In the second method, we introduce a repulsive plane with bridging bonds, which is similar to the repulsive wall method but eliminates its confinement effects, and estimate the two-dimensional density of states (in terms of the number of bridging bonds and the contact number) using the 1/ t version of Wang-Landau algorithm. This works well at all φ, especially at high φ where all the methods involving chain insertion trial moves fail.
Modulational instability and discrete breathers in a nonlinear helicoidal lattice model
Ding, Jinmin; Wu, Tianle; Chang, Xia; Tang, Bing
2018-06-01
We investigate the problem on the discrete modulation instability of plane waves and discrete breather modes in a nonlinear helicoidal lattice model, which is described by a discrete nonlinear Schrödinger equation with the first-, second-, and third-neighbor coupling. By means of the linear stability analysis, we present an analytical expression of the instability growth rate and identify the regions of modulational instability of plane waves. It is shown that the introduction of the third-neighbor coupling will affect the shape of the areas of modulational instability significantly. Based on the results obtained by the modulational instability analysis, we predict the existence conditions for the stationary breather modes. Otherwise, by making use of the semidiscrete multiple-scale method, we obtain analytical solutions of discrete breather modes and analyze their properties for different types of nonlinearities. Our results show that the discrete breathers obtained are stable for a long time only when the system exhibits the repulsive nonlinearity. In addition, it is found that the existence of the stable bright discrete breather closely relates to the presence of the third-neighbor coupling.
Sohrabi, Salman; Liu, Yaling
2018-03-01
Pseudopotential lattice Boltzmann methods (LBMs) can simulate a phase transition in high-density ratio multiphase flow systems. If coupled with thermal LBMs through equation of state, they can be used to study instantaneous phase transition phenomena with a high-temperature gradient where only one set of formulations in an LBM system can handle liquid, vapor, phase transition, and heat transport. However, at lower temperatures an unrealistic spurious current at the interface introduces instability and limits its application in real flow system. In this study, we proposed new modifications to the LBM system to minimize a spurious current which enables us to study nucleation dynamic at room temperature. To demonstrate the capabilities of this approach, the thermal ejection process is modeled as one example of a complex flow system. In an inkjet printer, a thermal pulse instantly heats up the liquid in a microfluidic chamber and nucleates bubble vapor providing the pressure pulse necessary to eject droplets at high speed. Our modified method can present a more realistic model of the explosive vaporization process since it can also capture a high-temperature/density gradient at nucleation region. Thermal inkjet technology has been successfully applied for printing cells, but cells are susceptible to mechanical damage or death as they squeeze out of the nozzle head. To study cell deformation, a spring network model, representing cells, is connected to the LBM through the immersed boundary method. Looking into strain and stress distribution of a cell membrane at its most deformed state, it is found that a high stretching rate effectively increases the rupture tension. In other words, membrane deformation energy is released through creation of multiple smaller nanopores rather than big pores. Overall, concurrently simulating multiphase flow, phase transition, heat transfer, and cell deformation in one unified LB platform, we are able to provide a better insight into the
Sohrabi, Salman; Liu, Yaling
2018-03-01
Pseudopotential lattice Boltzmann methods (LBMs) can simulate a phase transition in high-density ratio multiphase flow systems. If coupled with thermal LBMs through equation of state, they can be used to study instantaneous phase transition phenomena with a high-temperature gradient where only one set of formulations in an LBM system can handle liquid, vapor, phase transition, and heat transport. However, at lower temperatures an unrealistic spurious current at the interface introduces instability and limits its application in real flow system. In this study, we proposed new modifications to the LBM system to minimize a spurious current which enables us to study nucleation dynamic at room temperature. To demonstrate the capabilities of this approach, the thermal ejection process is modeled as one example of a complex flow system. In an inkjet printer, a thermal pulse instantly heats up the liquid in a microfluidic chamber and nucleates bubble vapor providing the pressure pulse necessary to eject droplets at high speed. Our modified method can present a more realistic model of the explosive vaporization process since it can also capture a high-temperature/density gradient at nucleation region. Thermal inkjet technology has been successfully applied for printing cells, but cells are susceptible to mechanical damage or death as they squeeze out of the nozzle head. To study cell deformation, a spring network model, representing cells, is connected to the LBM through the immersed boundary method. Looking into strain and stress distribution of a cell membrane at its most deformed state, it is found that a high stretching rate effectively increases the rupture tension. In other words, membrane deformation energy is released through creation of multiple smaller nanopores rather than big pores. Overall, concurrently simulating multiphase flow, phase transition, heat transfer, and cell deformation in one unified LB platform, we are able to provide a better insight into the
Makeev, Alexei G; Kurkina, Elena S; Kevrekidis, Ioannis G
2012-06-01
Kinetic Monte Carlo simulations are used to study the stochastic two-species Lotka-Volterra model on a square lattice. For certain values of the model parameters, the system constitutes an excitable medium: travelling pulses and rotating spiral waves can be excited. Stable solitary pulses travel with constant (modulo stochastic fluctuations) shape and speed along a periodic lattice. The spiral waves observed persist sometimes for hundreds of rotations, but they are ultimately unstable and break-up (because of fluctuations and interactions between neighboring fronts) giving rise to complex dynamic behavior in which numerous small spiral waves rotate and interact with each other. It is interesting that travelling pulses and spiral waves can be exhibited by the model even for completely immobile species, due to the non-local reaction kinetics.
The Higgs boson resonance from a chiral Higgs-Yukawa model on the lattice
Energy Technology Data Exchange (ETDEWEB)
Kallarackal, Jim
2011-04-28
Despite the fact that the standard model of particle physics has been confirmed in many high energy experiments, the existence of the Higgs boson is not assured. The Higgs boson is a central part of the electroweak theory and is crucial to generate masses for fermions and the weak gauge bosons. The goal of this work is to set limits on the mass and the decay width of the Higgs boson. The basis to compute the physical quantities is the path integral which is here evaluated by means of Monte Carlo simulations thus allowing for fully non perturbative calculations. A polynomial hybrid Monte Carlo algorithm is used to incorporate dynamical fermions. The chiral symmetry of the electroweak model is incorporated by using the Neuberger overlap operator. Here, the standard model is considered in the limit of a Higgs-Yukawa sector which does not contain the weak gauge bosons and only a degenerate doublet of top- and bottom quarks are incorporated. Results from lattice perturbation theory up to one loop of the Higgs boson propagator are compared with those obtained from Monte Carlo simulations at three different values of the Yukawa coupling. At all values of the investigated couplings, the perturbative results agree very well with the Monte Carlo data. A main focus of this work is the investigation of the resonance parameters of the Higgs boson. The resonance width and the resonance mass are investigated at weak and at large quartic couplings. The parameters of the model are chosen such that the Higgs boson can decay into any even number of Goldstone bosons. Thus, the Higgs boson does not appear as an asymptotic stable state but as a resonance. In all considered cases the Higgs boson resonance width lies below 10% of the resonance mass. The obtained resonance mass is compared with the mass obtained from the Higgs boson propagator. The results agree perfectly at all values of the quartic coupling considered. Finally, the effect of a heavy fourth generation of fermions on the
The Higgs boson resonance from a chiral Higgs-Yukawa model on the lattice
International Nuclear Information System (INIS)
Kallarackal, Jim
2011-01-01
Despite the fact that the standard model of particle physics has been confirmed in many high energy experiments, the existence of the Higgs boson is not assured. The Higgs boson is a central part of the electroweak theory and is crucial to generate masses for fermions and the weak gauge bosons. The goal of this work is to set limits on the mass and the decay width of the Higgs boson. The basis to compute the physical quantities is the path integral which is here evaluated by means of Monte Carlo simulations thus allowing for fully non perturbative calculations. A polynomial hybrid Monte Carlo algorithm is used to incorporate dynamical fermions. The chiral symmetry of the electroweak model is incorporated by using the Neuberger overlap operator. Here, the standard model is considered in the limit of a Higgs-Yukawa sector which does not contain the weak gauge bosons and only a degenerate doublet of top- and bottom quarks are incorporated. Results from lattice perturbation theory up to one loop of the Higgs boson propagator are compared with those obtained from Monte Carlo simulations at three different values of the Yukawa coupling. At all values of the investigated couplings, the perturbative results agree very well with the Monte Carlo data. A main focus of this work is the investigation of the resonance parameters of the Higgs boson. The resonance width and the resonance mass are investigated at weak and at large quartic couplings. The parameters of the model are chosen such that the Higgs boson can decay into any even number of Goldstone bosons. Thus, the Higgs boson does not appear as an asymptotic stable state but as a resonance. In all considered cases the Higgs boson resonance width lies below 10% of the resonance mass. The obtained resonance mass is compared with the mass obtained from the Higgs boson propagator. The results agree perfectly at all values of the quartic coupling considered. Finally, the effect of a heavy fourth generation of fermions on the
Toward lattice fractional vector calculus
Tarasov, Vasily E.
2014-09-01
An analog of fractional vector calculus for physical lattice models is suggested. We use an approach based on the models of three-dimensional lattices with long-range inter-particle interactions. The lattice analogs of fractional partial derivatives are represented by kernels of lattice long-range interactions, where the Fourier series transformations of these kernels have a power-law form with respect to wave vector components. In the continuum limit, these lattice partial derivatives give derivatives of non-integer order with respect to coordinates. In the three-dimensional description of the non-local continuum, the fractional differential operators have the form of fractional partial derivatives of the Riesz type. As examples of the applications of the suggested lattice fractional vector calculus, we give lattice models with long-range interactions for the fractional Maxwell equations of non-local continuous media and for the fractional generalization of the Mindlin and Aifantis continuum models of gradient elasticity.
International Nuclear Information System (INIS)
Chadderton, L.T.; Johnson, E.; Wohlenberg, T.
1976-01-01
Void lattices in metals apparently owe their stability to elastically anisotropic interactions. An ordered array of voids on the anion sublattice in fluorite does not fit so neatly into this scheme of things. Crowdions may play a part in the formation of the void lattice, and stability may derive from other sources. (Auth.)
International Nuclear Information System (INIS)
Randjbar-Daemi, S.
1995-12-01
The so-called doubling problem in the lattice description of fermions led to a proof that under certain circumstances chiral gauge theories cannot be defined on the lattice. This is called the no-go theorem. It implies that if Γ/sub/A is defined on a lattice then its infrared limit, which should correspond to the quantum description of the classical action for the slowly varying fields on lattice scale, is inevitably a vector like theory. In particular, if not circumvented, the no-go theorem implies that there is no lattice formulation of the Standard Weinberg-Salam theory or SU(5) GUT, even though the fermions belong to anomaly-free representations of the gauge group. This talk aims to explain one possible attempt at bypassing the no-go theorem. 20 refs
Energy Technology Data Exchange (ETDEWEB)
Randjbar-Daemi, S
1995-12-01
The so-called doubling problem in the lattice description of fermions led to a proof that under certain circumstances chiral gauge theories cannot be defined on the lattice. This is called the no-go theorem. It implies that if {Gamma}/sub/A is defined on a lattice then its infrared limit, which should correspond to the quantum description of the classical action for the slowly varying fields on lattice scale, is inevitably a vector like theory. In particular, if not circumvented, the no-go theorem implies that there is no lattice formulation of the Standard Weinberg-Salam theory or SU(5) GUT, even though the fermions belong to anomaly-free representations of the gauge group. This talk aims to explain one possible attempt at bypassing the no-go theorem. 20 refs.
Lattice Boltzmann flow simulations with applications of reduced order modeling techniques
Brown, Donald
2014-01-01
With the recent interest in shale gas, an understanding of the flow mechanisms at the pore scale and beyond is necessary, which has attracted a lot of interest from both industry and academia. One of the suggested algorithms to help understand flow in such reservoirs is the Lattice Boltzmann Method (LBM). The primary advantage of LBM is its ability to approximate complicated geometries with simple algorithmic modificatoins. In this work, we use LBM to simulate the flow in a porous medium. More specifically, we use LBM to simulate a Brinkman type flow. The Brinkman law allows us to integrate fast free-flow and slow-flow porous regions. However, due to the many scales involved and complex heterogeneities of the rock microstructure, the simulation times can be long, even with the speed advantage of using an explicit time stepping method. The problem is two-fold, the computational grid must be able to resolve all scales and the calculation requires a steady state solution implying a large number of timesteps. To help reduce the computational complexity and total simulation times, we use model reduction techniques to reduce the dimension of the system. In this approach, we are able to describe the dynamics of the flow by using a lower dimensional subspace. In this work, we utilize the Proper Orthogonal Decomposition (POD) technique, to compute the dominant modes of the flow and project the solution onto them (a lower dimensional subspace) to arrive at an approximation of the full system at a lowered computational cost. We present a few proof-of-concept examples of the flow field and the corresponding reduced model flow field.
Atomistic modelling study of lanthanide incorporation in the crystal lattice of an apatite
International Nuclear Information System (INIS)
Louis-Achille, V.
1999-01-01
Studies of natural and synthetic apatites allow to propose such crystals as matrix for nuclear waste storage. The neodymium substituted britholite, Ca 9 Nd(PO 4 ) 5 (SiO 4 )F 2 . is a model for the trivalent actinide storage Neodymium can be substituted in two types of sites. The aim of this thesis is to compare the chemical nature of this two sites in fluoro-apatite Ca 9 (PO 4 ) 6 F 2 and then in britholite, using ab initio atomistic modeling. Two approaches are used: one considers the infinite crystals and the second considers clusters. The calculations of the electronic structure for both were performed using Kohn and Sham density functional theory in the local approximation. For solids, pseudopotentials were used, and wave functions are expanded in plane waves. For clusters, a frozen core approximation was used, and the wave functions are expanded in a linear combination of Slater type atomic orbitals. The pseudopotential is semi-relativistic for neodymium, and the Hamiltonian is scalar relativistic for the clusters. The validation of the solid approach is performed using two test cases: YPO 4 and ScPO 4 . Two numerical tools were developed to compute electronic deformation density map, and calculate partial density of stases. A full optimisation of the lattice parameters with a relaxation of the atomic coordinates leads to correct structural and thermodynamic properties for the fluoro-apatite, compared to experience. The electronic deformation density maps do not show any significant differences. between the two calcium sites. but Mulliken analysis on the solid and on the clusters point out the more ionic behavior of the calcium in site 2. A neodymium substituted britholite is then studied. Neodymium location only induces local modifications in; the crystalline structure and few changes in the formation enthalpy. The electronic study points out an increase of the covalent character the bonding involving neodymium compared with the one related to calcium
International Nuclear Information System (INIS)
Gong, Longyan; Feng, Yan; Ding, Yougen
2017-01-01
Highlights: • Quasiperiodic lattice models with next-nearest-neighbor hopping are studied. • Shannon information entropies are used to reflect state localization properties. • Phase diagrams are obtained for the inverse bronze and golden means, respectively. • Our studies present a more complete picture than existing works. - Abstract: We explore the reduced relative Shannon information entropies SR for a quasiperiodic lattice model with nearest- and next-nearest-neighbor hopping, where an irrational number is in the mathematical expression of incommensurate on-site potentials. Based on SR, we respectively unveil the phase diagrams for two irrationalities, i.e., the inverse bronze mean and the inverse golden mean. The corresponding phase diagrams include regions of purely localized phase, purely delocalized phase, pure critical phase, and regions with mobility edges. The boundaries of different regions depend on the values of irrational number. These studies present a more complete picture than existing works.
International Nuclear Information System (INIS)
Haymaker, Richard W.; Matsuki, Takayuki
2007-01-01
We address the problem of determining the type I, type II or borderline dual superconductor behavior in maximal Abelian gauge SU(2) through the study of the dual Abrikosov vortex. We find that significant electric currents in the simulation data call into question the use of the dual Ginzburg-Landau Higgs model in interpreting the data. Further, two definitions of the penetration depth parameter take two different values. The splitting of this parameter into two is intricately connected to the existence of electric currents. It is important in our approach that we employ definitions of flux and electric and magnetic currents that respect Maxwell equations exactly for lattice averages independent of lattice spacings. Applied to specific Wilson loop sizes, our conclusions differ from those that use the dual GLH model
Energy Technology Data Exchange (ETDEWEB)
Gong, Longyan, E-mail: lygong@njupt.edu.cn [Information Physics Research Center and Department of Applied Physics, Nanjing University of Posts and Telecommunications, Nanjing, 210003 (China); Institute of Signal Processing and Transmission, Nanjing University of Posts and Telecommunications, Nanjing, 210003 (China); National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Feng, Yan; Ding, Yougen [Information Physics Research Center and Department of Applied Physics, Nanjing University of Posts and Telecommunications, Nanjing, 210003 (China); Institute of Signal Processing and Transmission, Nanjing University of Posts and Telecommunications, Nanjing, 210003 (China)
2017-02-12
Highlights: • Quasiperiodic lattice models with next-nearest-neighbor hopping are studied. • Shannon information entropies are used to reflect state localization properties. • Phase diagrams are obtained for the inverse bronze and golden means, respectively. • Our studies present a more complete picture than existing works. - Abstract: We explore the reduced relative Shannon information entropies SR for a quasiperiodic lattice model with nearest- and next-nearest-neighbor hopping, where an irrational number is in the mathematical expression of incommensurate on-site potentials. Based on SR, we respectively unveil the phase diagrams for two irrationalities, i.e., the inverse bronze mean and the inverse golden mean. The corresponding phase diagrams include regions of purely localized phase, purely delocalized phase, pure critical phase, and regions with mobility edges. The boundaries of different regions depend on the values of irrational number. These studies present a more complete picture than existing works.
Qin, Shunda; Ge, Hongxia; Cheng, Rongjun
2018-02-01
In this paper, a new lattice hydrodynamic model is proposed by taking delay feedback and flux change rate effect into account in a single lane. The linear stability condition of the new model is derived by control theory. By using the nonlinear analysis method, the mKDV equation near the critical point is deduced to describe the traffic congestion. Numerical simulations are carried out to demonstrate the advantage of the new model in suppressing traffic jam with the consideration of flux change rate effect in delay feedback model.
International Nuclear Information System (INIS)
Yamaji, Youhei; Misawa, Takahiro; Yoshimi, Kazuyoshi; Kawamura, Mitsuaki; Kawashima, Naoki; Todo, Synge
2017-01-01
HΦ is a program package based on the Lanczos-type method applicable to a broad range of quantum lattice models. HΦ has a flexible and simple-to-use interface, and runs efficiently on massively parallel computers. Unlike most existing packages, HΦ supports finite-temperature calculations. In this article, we apply HΦ to typical strongly correlated electron systems in proximity to quantum spin liquids. (author)
Chu, Weiqi; Li, Xiantao
2018-01-01
We present some estimates for the memory kernel function in the generalized Langevin equation, derived using the Mori-Zwanzig formalism from a one-dimensional lattice model, in which the particles interactions are through nearest and second nearest neighbors. The kernel function can be explicitly expressed in a matrix form. The analysis focuses on the decay properties, both spatially and temporally, revealing a power-law behavior in both cases. The dependence on the level of coarse-graining is also studied.
Dual lattice representations for O(N and CP(N−1 models with a chemical potential
Directory of Open Access Journals (Sweden)
Falk Bruckmann
2015-10-01
Full Text Available We derive dual representations for O(N and CP(N−1 models on the lattice. In terms of the dual variables the partition sums have only real and positive contributions also at finite chemical potential. Thus the complex action problem of the conventional formulation is overcome and using the dual variables Monte Carlo simulations are possible at arbitrary chemical potential.
DEFF Research Database (Denmark)
Henriksen, Jonas Rosager; Sabra, Mads Christian; Mouritsen, Ole G.
2000-01-01
The nonequilibrium, steady-state phase transitions and the structure of the different phases of a two-dimensional system with two thermodynamic temperatures are studied via a simple lattice-gas model with mobile active impurities ("hot/cold spots'') whose activity is controlled by an external drive...... on the temperatures, microstructured phases of both lamellar and droplet symmetry arise, described by a length scale that is determined by the characteristic temperature controlling the diffusive motion of the active impurities....
International Nuclear Information System (INIS)
Zhan-Hai, Dong
2009-01-01
In order to look for the 120° order phase of triangular lattice Heisenberg antiferromagnet with long range couplings, the Hamiltonian is diagonalized with the Bogoliubov transformation within linear spin-wave approximation. It is found that when the long range spin couplings are taken into account, the transformation is valid only for certain regions in the spin coupling parameter space. These regions just correspond to the 120° (or Néel) ordered phase, which is very different from square lattice in terms of shape, size and topological property
Field Modeling, Symplectic Tracking, and Spin Decoherence for EDM and Muon $g\\textrm{-}2$ Lattices
Energy Technology Data Exchange (ETDEWEB)
Valetov, Eremey Vladimirovich [Michigan State U.
2017-01-01
While the first particle accelerators were electrostatic machines, and several electrostatic storage rings were subsequently commissioned and operated, electrostatic storage rings pose a number of challenges. Unlike motion in the magnetic field, where particle energy remains constant, particle energy generally changes in electrostatic elements. Conservation of energy in an electrostatic element is, in practice, only approximate, and it requires careful and accurate design, manufacturing, installation, and operational use. Electrostatic deflectors require relatively high electrostatic fields, tend to introduce nonlinear aberrations of all orders, and are more challenging to manufacture than homogeneous magnetic dipoles. Accordingly, magnetic storage rings are overwhelmingly prevalent. The search for electric dipole moments (EDMs) of fundamental particles is of key importance in the study of C and CP violations and their sources. C and CP violations are part of the Sakharov conditions that explain the matter–antimatter asymmetry in the universe. Determining the source of CP violations would provide valuable empirical insight for beyond-Standard-Model physics. EDMs of fundamental particles have not to this date been experimentally observed. The search for fundamental particle EDMs has narrowed the target search region; however, an EDM signal is yet to be discovered. In 2008, Brookhaven National Laboratory (BNL) had proposed the frozen spin (FS) concept for the search of a deuteron EDM. The FS concept envisions launching deuterons through a storage ring with combined electrostatic and magnetic fields. The electrostatic and magnetic fields are in a proportion that would, without an EDM, freeze the deuteron’s spin along its momentum as the deuteron moves around the lattice. The radial electrostatic field would result in a torque on the spin vector, proportional to a deuteron EDM, rotating the spin vector out of the midplane.
Study of deformation of droplet in external force field by using liquid-gas model of lattice-gas
International Nuclear Information System (INIS)
Ebihara, Ken-ichi; Watanabe, Tadashi
2000-10-01
The deformation of the droplet by the external force which is assumed to be gravity is studied by using the liquid-gas model of lattice-gas. Two types of liquid-gas models, one is the minimal model and the other is the maximal model, which are distinguished from each other by the added long-range interactions are used for the simulation of the droplet deformation. The difference of the droplet deformation between the maximal model and the minimal model was observed. While the droplet of the minimal model elongates in the direction of the external force, the droplet of the maximal model elongates in the perpendicular direction to the external force. Therefore the droplet deformation in the external force field of the maximal model is more similar to the droplet deformation which is observed in experiments than that of the minimal model. (author)
Ran, Shi-Ju
2016-05-01
In this work, a simple and fundamental numeric scheme dubbed as ab initio optimization principle (AOP) is proposed for the ground states of translational invariant strongly correlated quantum lattice models. The idea is to transform a nondeterministic-polynomial-hard ground-state simulation with infinite degrees of freedom into a single optimization problem of a local function with finite number of physical and ancillary degrees of freedom. This work contributes mainly in the following aspects: (1) AOP provides a simple and efficient scheme to simulate the ground state by solving a local optimization problem. Its solution contains two kinds of boundary states, one of which play the role of the entanglement bath that mimics the interactions between a supercell and the infinite environment, and the other gives the ground state in a tensor network (TN) form. (2) In the sense of TN, a novel decomposition named as tensor ring decomposition (TRD) is proposed to implement AOP. Instead of following the contraction-truncation scheme used by many existing TN-based algorithms, TRD solves the contraction of a uniform TN in an opposite way by encoding the contraction in a set of self-consistent equations that automatically reconstruct the whole TN, making the simulation simple and unified; (3) AOP inherits and develops the ideas of different well-established methods, including the density matrix renormalization group (DMRG), infinite time-evolving block decimation (iTEBD), network contractor dynamics, density matrix embedding theory, etc., providing a unified perspective that is previously missing in this fields. (4) AOP as well as TRD give novel implications to existing TN-based algorithms: A modified iTEBD is suggested and the two-dimensional (2D) AOP is argued to be an intrinsic 2D extension of DMRG that is based on infinite projected entangled pair state. This paper is focused on one-dimensional quantum models to present AOP. The benchmark is given on a transverse Ising
International Nuclear Information System (INIS)
Boyd, J; Buick, J; Cosgrove, J A; Stansell, P
2005-01-01
The lattice Boltzmann model is used to observe changes in the velocity flow and shear stress in a carotid artery model during a simulated stenosis growth. Near wall shear stress in the unstenosed artery is found to agree with literature values. The model also shows regions of low velocity, rotational flow and low near wall shear stress along parts of the walls of the carotid artery that have been identified as being prone to atherosclerosis. These regions persist during the simulated stenosis growth, suggesting that atherosclerotic plaque build-up creates regions of flow with properties that favour atherosclerotic progression
International Nuclear Information System (INIS)
Dunne, Lawrence J; Manos, George
2015-01-01
Here we present a statistical mechanical lattice model which is exactly solvable using a matrix method and allows treatment of adsorption induced gate opening structural transformations of metal-organic frameworks which are nanoporous materials with exceptional adsorption properties. Modelling of these structural changes presents a serious theoretical challenge when the solid and gas species are treated in an even handed way. This exactly solvable model complements other simulation based approaches. The methodology presented here highlights the competition between the potential for adsorption and the energy required for structural transition as a driving force for the features in the adsorption isotherms. (paper)
A lattice-gas model of the ion current across the solid interface: fast-ion conductor - intercalate
International Nuclear Information System (INIS)
Nachev, I.; Balkanski, M.
1994-12-01
The transport of Lithium ions across the material interface: fast-ion conducting glass - intercalate is simulated by a non-trivial lattice-gas model. The model takes explicitly into account the influence of the Coulomb correlations, the site-blocking effect and the boundary conditions on the ion kinetics. Potential device applications of the model are pointed out by computing the current density of Lithium ions for material parameters of the real interface: doped ternary borate glass - Indium Selenide, which constitute the electrolyte and the cathode, respectively, of a thin-film microbattery with improved performance. (author). 10 refs, 4 figs
International Nuclear Information System (INIS)
Gerhold, Philipp; Jansen, Karl
2009-12-01
We study a lattice Higgs-Yukawa model emulating the same Higgs-fermion coupling structure as in the Higgs sector of the electroweak Standard Model, in particular, obeying a Ginsparg- Wilson version of the underlying SU(2) L x U(1) Y symmetry, being a global symmetry here due to the neglection of gauge fields in this model. In this paper we present our results on the cutoffdependent upper Higgs boson mass bound at several selected values of the cutoff parameter Λ. (orig.)
Montessori, A; Falcucci, G; Prestininzi, P; La Rocca, M; Succi, S
2014-05-01
We investigate the accuracy and performance of the regularized version of the single-relaxation-time lattice Boltzmann equation for the case of two- and three-dimensional lid-driven cavities. The regularized version is shown to provide a significant gain in stability over the standard single-relaxation time, at a moderate computational overhead.
Exact solution of the Ising model in a fully frustrated two-dimensional lattice
International Nuclear Information System (INIS)
Silva, N.R. da; Medeiros e Silva Filho, J.
1983-01-01
A straightforward extension of the Onsager method allows us to solve exactly the Ising problem in a fully frustated square lattice in the absence of external magnetic field. It is shown there is no singularity in the thermodynamic functions for non-zero temperature. (Author) [pt
Criticality of the anisotropic quantum Heisenberg model on a simple cubic lattice
International Nuclear Information System (INIS)
Mariz, A.M.; Santos, R.M.Z. dos; Tsallis, C.; Santos, R.R. dos.
1984-01-01
Within a Real Space Renormalization group framework, the criticality (phase diagram, and critical thermal and crossover exponents) of the spin 1/2 - anisotropic quantum Heisenberg ferromagnet on a simple cubic lattice is studied. The results obtained are in satisfactory agreement with known results whenever available. (Author) [pt
Criticality of the anisotropic quantum Heisenberg model on a simple cubic lattice
International Nuclear Information System (INIS)
Mariz, A.M.; Tsallis, C.; Santos, R.M.Z. dos; Santos, Raimundo R. dos.
1984-11-01
Within a Real Space Renormalization Group Framework, the criticality (phase diagram, and critical thermal and crossover exponents) of the spin 1/2 - anisotropic quantum Heisenberg ferromagnet on a simple cubic lattice is studied. The results obtained are in antisfactory agreement with known results whenever available. (Author) [pt
International Nuclear Information System (INIS)
O’Carroll, Michael
2012-01-01
We consider the interaction of particles in weakly correlated lattice quantum field theories. In the imaginary time functional integral formulation of these theories there is a relative coordinate lattice Schroedinger operator H which approximately describes the interaction of these particles. Scalar and vector spin, QCD and Gross-Neveu models are included in these theories. In the weakly correlated regime H=H o +W where H o =−γΔ l , 0 l is the d-dimensional lattice Laplacian: γ=β, the inverse temperature for spin systems and γ=κ 3 where κ is the hopping parameter for QCD. W is a self-adjoint potential operator which may have non-local contributions but obeys the bound ‖W(x, y)‖⩽cexp ( −a(‖x‖+‖y‖)), a large: exp−a=β/β o (1/2) (κ/κ o ) for spin (QCD) models. H o , W, and H act in l 2 (Z d ), d⩾ 1. The spectrum of H below zero is known to be discrete and we obtain bounds on the number of states below zero. This number depends on the short range properties of W, i.e., the long range tail does not increase the number of states.
Nguyen, Nhan; Ting, Eric; Nguyen, Daniel; Dao, Tung; Trinh, Khanh
2013-01-01
This paper presents a coupled vortex-lattice flight dynamic model with an aeroelastic finite-element model to predict dynamic characteristics of a flexible wing transport aircraft. The aircraft model is based on NASA Generic Transport Model (GTM) with representative mass and stiffness properties to achieve a wing tip deflection about twice that of a conventional transport aircraft (10% versus 5%). This flexible wing transport aircraft is referred to as an Elastically Shaped Aircraft Concept (ESAC) which is equipped with a Variable Camber Continuous Trailing Edge Flap (VCCTEF) system for active wing shaping control for drag reduction. A vortex-lattice aerodynamic model of the ESAC is developed and is coupled with an aeroelastic finite-element model via an automated geometry modeler. This coupled model is used to compute static and dynamic aeroelastic solutions. The deflection information from the finite-element model and the vortex-lattice model is used to compute unsteady contributions to the aerodynamic force and moment coefficients. A coupled aeroelastic-longitudinal flight dynamic model is developed by coupling the finite-element model with the rigid-body flight dynamic model of the GTM.
International Nuclear Information System (INIS)
Smith, L.
1975-01-01
An analysis is given of a number of variants of the basic lattice of the planned ISABELLE storage rings. The variants were formed by removing cells from the normal part of the lattice and juggling the lengths of magnets, cells, and insertions in order to maintain a rational relation of circumference to that of the AGS and approximately the same dispersion. Special insertions, correction windings, and the working line with nonlinear resonances are discussed
International Nuclear Information System (INIS)
Dowell, F.
1983-01-01
Two average-environment simple cubic lattice models: a refined model and a simple model, both having site-site (segmental) pair Lennard-Jones (LJ) interactions: for molecules composed of rigid cores having semiflexible tails are presented. The calculated values of the following properties at the nematic-isotropic transition for rigid rods of varying length are compared with relevant experimental data for PAA (p-azoxyanisole, or 4,4'-dimethoxyazoxybenzene): temperature, core orientational order parameter, nematic density and volume, relative density change, and relative entropy change. The temperature change as a function of volume change at constant order parameter is also discussed. In general, both LJ models give considerably better quantitative agreement with experiment, especially for the temperature and the relative density change, than do the earlier lattice models with hard repulsions, with or without constant segmental pair interaction energies. In most aspects, these LJ models give good quantitative agreement with experiment. These LJ models elucidate the importance of realistic intermolecular potentials, especially the role of soft repulsions, in describing an order-disorder transition between two condensed phases
International Nuclear Information System (INIS)
Heys, D.W.; Stump, D.R.
1987-01-01
Variational calculations are described that use multi-parameter trial wave functions for the U(1) lattice gauge theory in two space dimensions, and for the XY model. The trial functions are constructed as the exponential of a linear combination of states from the strong-coupling basis of the model, with the coefficients treated as variational parameters. The expectation of the hamiltonian is computed by the Monte Carlo method, using a reweighting technique to evaluate expectation values in finite patches of the parameter space. The trial function for the U(1) gauge theory involves six variational parameters, and its weak-coupling behaviour is in reasonable agreement with theoretical expectations. (orig.)
International Nuclear Information System (INIS)
Masago, Akira; Suzuki, Naoshi
2001-01-01
By a group theoretical procedure we derive the possible spontaneously broken-symmetry states for the two-fold degenerate Hubbard model on a two-dimensional triangular lattice. For ordering wave vectors corresponding to the points Γ and K in the first BZ we find 22 states which include 16 collinear and six non-collinear states. The collinear states include the usual SDW and CDW states which appear also in the single-band Hubbard model. The non-collinear states include exotic ordering states of orbitals and spins as well as the triangular arrangement of spins
Experimental mathematics on the magnetic susceptibility of the square lattice Ising model
Energy Technology Data Exchange (ETDEWEB)
Boukraa, S [LPTHIRM and Departement d' Aeronautique, Universite de Blida (Algeria); Guttmann, A J; Jensen, I [ARC Centre of Excellence for Mathematics and Statistics of Complex Systems, Department of Mathematics and Statistics, University of Melbourne, Victoria 3010 (Australia); Hassani, S; Zenine, N [Centre de Recherche Nucleaire d' Alger, 2 Bd. Frantz Fanon, BP 399, 16000 Alger (Algeria); Maillard, J-M [LPTMC, Universite de Paris, Tour 24, 4eme etage, case 121, 4 Place Jussieu, 75252 Paris Cedex 05 (France); Nickel, B [Department of Physics, University of Guelph, Guelph, Ontario N1G 2W1 (Canada)], E-mail: boukraa@mail.univ-blida.dz, E-mail: tonyg@ms.unimelb.edu.au, E-mail: I.Jensen@ms.unimelb.edu.au, E-mail: maillard@lptmc.jussieu.fr, E-mail: maillard@lptl.jussieu.fr, E-mail: njzenine@yahoo.com
2008-11-14
We calculate very long low- and high-temperature series for the susceptibility {chi} of the square lattice Ising model as well as very long series for the five-particle contribution {chi}{sup (5)} and six-particle contribution {chi}{sup (6)}. These calculations have been made possible by the use of highly optimized polynomial time modular algorithms and a total of more than 150 000 CPU hours on computer clusters. The series for {chi} (low- and high-temperature regimes), {chi}{sup (5)} and {chi}{sup (6)} are now extended to 2000 terms. In addition, for {chi}{sup (5)}, 10 000 terms of the series are calculated modulo a single prime, and have been used to find the linear ODE satisfied by {chi}{sup (5)} modulo a prime. A diff-Pade analysis of the 2000 terms series for {chi}{sup (5)} and {chi}{sup (6)} confirms to a very high degree of confidence previous conjectures about the location and strength of the singularities of the n-particle components of the susceptibility, up to a small set of 'additional' singularities. The exponents at all the singularities of the Fuchsian linear ODE of {chi}{sup (5)} and the (as yet unknown) ODE of {chi}{sup (6)} are given: they are all rational numbers. We find the presence of singularities at w = 1/2 for the linear ODE of {chi}{sup (5)}, and w{sup 2} = 1/8 for the ODE of {chi}{sup (6)}, which are not singularities of the 'physical' {chi}{sup (5)} and {chi}{sup (6)}, that is to say the series solutions of the ODE's which are analytic at w = 0. Furthermore, analysis of the long series for {chi}{sup (5)} (and {chi}{sup (6)}) combined with the corresponding long series for the full susceptibility {chi} yields previously conjectured singularities in some {chi}{sup (n)}, n {>=} 7. The exponents at all these singularities are also seen to be rational numbers. We also present a mechanism of resummation of the logarithmic singularities of the {chi}{sup (n)} leading to the known power-law critical behaviour occurring in
International Nuclear Information System (INIS)
Kulikowska, T.
1999-01-01
The present lecture has a main goal to show how the transport lattice calculations are realised in a standard computer code. This is illustrated on the example of the WIMSD code, belonging to the most popular tools for reactor calculations. Most of the approaches discussed here can be easily modified to any other lattice code. The description of the code assumes the basic knowledge of reactor lattice, on the level given in the lecture on 'Reactor lattice transport calculations'. For more advanced explanation of the WIMSD code the reader is directed to the detailed descriptions of the code cited in References. The discussion of the methods and models included in the code is followed by the generally used homogenisation procedure and several numerical examples of discrepancies in calculated multiplication factors based on different sources of library data. (author)
International Nuclear Information System (INIS)
Kulikowska, T.
2001-01-01
The description of reactor lattice codes is carried out on the example of the WIMSD-5B code. The WIMS code in its various version is the most recognised lattice code. It is used in all parts of the world for calculations of research and power reactors. The version WIMSD-5B is distributed free of charge by NEA Data Bank. The description of its main features given in the present lecture follows the aspects defined previously for lattice calculations in the lecture on Reactor Lattice Transport Calculations. The spatial models are described, and the approach to the energy treatment is given. Finally the specific algorithm applied in fuel depletion calculations is outlined. (author)
International Nuclear Information System (INIS)
Mihai, C.
1998-01-01
The present work performed in our department is related to development of safety assessment programme for the National Repository for Radioactive Waste - Baita, Bihor. The rate of radionuclide release in the proximity of National Repository for Radioactive Waste - Baita, Bihor was minimized by taking into account the multibarrier principle. This implies the uses of a complex system of natural and engineered barriers which should neutralize the main processes of radionuclide migration. In the first component of the system mentioned above, cement lattice, the migration of incorporated radionuclides takes place mainly by diffusion process. The diffusion equation is given for the particular case of cylindrical shape of the container, from which the ratio between the released fraction and the initial quantity of radionuclides is obtained. We studied the process of diffusion in three different materials (the radionuclides used were 65 Zn, 51 Cr, 82 Br). The results obtained allowed a pertinent selection of the material for improvement of retardation factors of cement lattice. (author)
Coherent state approach for the Φ6-lattice model and phase transitions
International Nuclear Information System (INIS)
Aguero-Granados, M.A.; Makhan'kov, V.G.
1991-01-01
Phase transitions in the lattice version of the Φ 6 -field theory are studied. The generalized coherent states approach to is used. In such a way the roles of kinks and bubbles in phase transitions have been reexamined. It is shown via a numerical analysis that first and second order phase transitions appear due to the behaviour of kinks and bubbles excitations. 12 refs.; 10 figs
Prats, J. M.; Lopez-Aguilar, F.
1996-01-01
Using unitary transformations, we express the Kondo lattice Hamiltonian in terms of fermionic operators that annihilate the ground state of the interacting system and that represent the best possible approximations to the actual charged excitations. In this way, we obtain an effective Hamiltonian which, for small couplings, consists in a kinetic term for conduction electrons and holes, an RKKY-like term, and a renormalized Kondo interaction. The physical picture of the system implied by this ...
From Kondo model and strong coupling lattice QCD to the Isgur-Wise function
International Nuclear Information System (INIS)
Patel, Apoorva
1995-01-01
Isgur-Wise functions parametrise the leading behaviour of weak decay form factors of mesons and baryons containing a single heavy quark. The form factors for the quark mass operator are calculated in strong coupling lattice QCD, and Isgur-Wise functions extracted from them. Based on renormalisation group invariance of the operators involved, it is argued that the Isgur-Wise functions would be the same in the weak coupling continuum theory. (author)
Second order phase transition in two dimensional sine-Gordon field theory - lattice model
International Nuclear Information System (INIS)
Babu Joseph, K.; Kuriakose, V.C.
1978-01-01
Two dimensional sine-Gordon (SG) field theory on a lattice is studied using the single-site basis variational method of Drell and others. The nature of the phase transition associated with the spontaneous symmetry breakdown in a SG field system is clarified to be of second order. A generalisation is offered for a SG-type field theory in two dimensions with a potential of the form [cossup(n)((square root of lambda)/m)phi-1].(author)
A new lattice model of traffic flow with the consideration of the driver's forecast effects
Energy Technology Data Exchange (ETDEWEB)
Peng, G.H., E-mail: pengguanghan@yahoo.com.cn [College of Physics and Electronic Science, Hunan University of Arts and Science, Changde 415000 (China); Cai, X.H.; Liu, C.Q.; Cao, B.F. [College of Physics and Electronic Science, Hunan University of Arts and Science, Changde 415000 (China)
2011-05-30
In this Letter, a new lattice model is presented with the consideration of the driver's forecast effects (DFE). The linear stability condition of the extended model is obtained by using the linear stability theory. The analytical results show that the new model can improve the stability of traffic flow by considering DFE. The modified KdV equation near the critical point is derived to describe the traffic jam by nonlinear analysis. Numerical simulation also shows that the new model can improve the stability of traffic flow by adjusting the driver's forecast intensity parameter, which is consistent with the theoretical analysis. -- Highlights: → A new driver's forecast lattice model of traffic flow has been presented. → The driver's forecast effects on the stability of traffic flow have been explored. → The modified KdV equation near the critical point is derived to describe the traffic jam by nonlinear analysis. → The analytical and numerical results show that the driver's forecast effect can improve the stability of traffic flow.
International Nuclear Information System (INIS)
Catterall, Simon
2013-01-01
Discretization of supersymmetric theories is an old problem in lattice field theory. It has resisted solution until quite recently when new ideas drawn from orbifold constructions and topological field theory have been brought to bear on the question. The result has been the creation of a new class of lattice gauge theory in which the lattice action is invariant under one or more supersymmetries. The resultant theories are local and free of doublers and in the case of Yang-Mills theories also possess exact gauge invariance. In principle they form the basis for a truly non-perturbative definition of the continuum supersymmetric field theory. In this talk these ideas are reviewed with particular emphasis being placed on N = 4 super Yang-Mills theory.
Aryanpour, K.; Pickett, W. E.; Scalettar, R. T.
2006-01-01
We employ dynamical mean field theory (DMFT) with a Quantum Monte Carlo (QMC) atomic solver to investigate the finite temperature Mott transition in the Hubbard model with the nearest neighbor hopping on a triangular lattice at half-filling. We estimate the value of the critical interaction to be $U_c=12.0 \\pm 0.5$ in units of the hopping amplitude $t$ through the evolution of the magnetic moment, spectral function, internal energy and specific heat as the interaction $U$ and temperature $T$ ...
Energy Technology Data Exchange (ETDEWEB)
Deviren, Bayram [Institute of Science, Erciyes University, Kayseri 38039 (Turkey); Canko, Osman [Department of Physics, Erciyes University, Kayseri 38039 (Turkey); Keskin, Mustafa [Department of Physics, Erciyes University, Kayseri 38039 (Turkey)], E-mail: keskin@erciyes.edu.tr
2008-09-15
The Ising model with three alternative layers on the honeycomb and square lattices is studied by using the effective-field theory with correlations. We consider that the nearest-neighbor spins of each layer are coupled ferromagnetically and the adjacent spins of the nearest-neighbor layers are coupled either ferromagnetically or anti-ferromagnetically depending on the sign of the bilinear exchange interactions. We investigate the thermal variations of the magnetizations and present the phase diagrams. The phase diagrams contain the paramagnetic, ferromagnetic and anti-ferromagnetic phases, and the system also exhibits a tricritical behavior.
International Nuclear Information System (INIS)
Deviren, Bayram; Canko, Osman; Keskin, Mustafa
2008-01-01
The Ising model with three alternative layers on the honeycomb and square lattices is studied by using the effective-field theory with correlations. We consider that the nearest-neighbor spins of each layer are coupled ferromagnetically and the adjacent spins of the nearest-neighbor layers are coupled either ferromagnetically or anti-ferromagnetically depending on the sign of the bilinear exchange interactions. We investigate the thermal variations of the magnetizations and present the phase diagrams. The phase diagrams contain the paramagnetic, ferromagnetic and anti-ferromagnetic phases, and the system also exhibits a tricritical behavior
Göschl, Daniel
2018-03-01
We discuss simulation strategies for the massless lattice Schwinger model with a topological term and finite chemical potential. The simulation is done in a dual representation where the complex action problem is solved and the partition function is a sum over fermion loops, fermion dimers and plaquette-occupation numbers. We explore strategies to update the fermion loops coupled to the gauge degrees of freedom and check our results with conventional simulations (without topological term and at zero chemical potential), as well as with exact summation on small volumes. Some physical implications of the results are discussed.
International Nuclear Information System (INIS)
Huang, W C; Huo, L; Tian, G; Qian, H R; Gao, X S; Qin, M H; Liu, J-M
2012-01-01
The magnetization behaviors and spin configurations of the classical Ising model on a Shastry-Sutherland lattice are investigated using Monte Carlo simulations, in order to understand the fascinating magnetization plateaus observed in TmB 4 and other rare-earth tetraborides. The simulations reproduce the 1/2 magnetization plateau by taking into account the dipole-dipole interaction. In addition, a narrow 2/3 magnetization step at low temperature is predicted in our simulation. The multi-step magnetization can be understood as the consequence of the competitions among the spin-exchange interaction, the dipole-dipole interaction, and the static magnetic energy.
Pradhan, Aniruddhe; Akhavan, Rayhaneh
2017-11-01
Effect of collision model, subgrid-scale model and grid resolution in Large Eddy Simulation (LES) of wall-bounded turbulent flows with the Lattice Boltzmann Method (LBM) is investigated in turbulent channel flow. The Single Relaxation Time (SRT) collision model is found to be more accurate than Multi-Relaxation Time (MRT) collision model in well-resolved LES. Accurate LES requires grid resolutions of Δ+ LBM requires either grid-embedding in the near-wall region, with grid resolutions comparable to DNS, or a wall model. Results of LES with grid-embedding and wall models will be discussed.
Lattice models for large-scale simulations of coherent wave scattering
Wang, Shumin; Teixeira, Fernando L.
2004-01-01
Lattice approximations for partial differential equations describing physical phenomena are commonly used for the numerical simulation of many problems otherwise intractable by pure analytical approaches. The discretization inevitably leads to many of the original symmetries to be broken or modified. In the case of Maxwell’s equations for example, invariance and isotropy of the speed of light in vacuum is invariably lost because of the so-called grid dispersion. Since it is a cumulative effect, grid dispersion is particularly harmful for the accuracy of results of large-scale simulations of scattering problems. Grid dispersion is usually combated by either increasing the lattice resolution or by employing higher-order schemes with larger stencils for the space and time derivatives. Both alternatives lead to increased computational cost to simulate a problem of a given physical size. Here, we introduce a general approach to develop lattice approximations with reduced grid dispersion error for a given stencil (and hence at no additional computational cost). The present approach is based on first obtaining stencil coefficients in the Fourier domain that minimize the maximum grid dispersion error for wave propagation at all directions (minimax sense). The resulting coefficients are then expanded into a Taylor series in terms of the frequency variable and incorporated into time-domain (update) equations after an inverse Fourier transformation. Maximally flat (Butterworth) or Chebyshev filters are subsequently used to minimize the wave speed variations for a given frequency range of interest. The use of such filters also allows for the adjustment of the grid dispersion characteristics so as to minimize not only the local dispersion error but also the accumulated phase error in a frequency range of interest.
Vortex lattice modelling of winglets on wind turbine blades. 3. ed.
Energy Technology Data Exchange (ETDEWEB)
Doessing, M.
2007-08-15
The power production of wind turbines can be increased by the use of winglets without increasing the swept area. This makes them suitable for sites with restrictions in rotor diameter and in wind farms. The present project aims at understanding how winglets influences the flow and the aerodynamic forces on wind turbine blades. A free wake vortex lattice code and a fast design algorithm for a horizontal axis wind turbine under steady conditions has been developed. 2 winglet designs are treated in detail. (au)
Hale, Lucas M.; Trautt, Zachary T.; Becker, Chandler A.
2018-07-01
Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations.
Directory of Open Access Journals (Sweden)
Orly Noivirt-Brik
2009-12-01
Full Text Available Two different strategies for stabilizing proteins are (i positive design in which the native state is stabilized and (ii negative design in which competing non-native conformations are destabilized. Here, the circumstances under which one strategy might be favored over the other are explored in the case of lattice models of proteins and then generalized and discussed with regard to real proteins. The balance between positive and negative design of proteins is found to be determined by their average "contact-frequency", a property that corresponds to the fraction of states in the conformational ensemble of the sequence in which a pair of residues is in contact. Lattice model proteins with a high average contact-frequency are found to use negative design more than model proteins with a low average contact-frequency. A mathematical derivation of this result indicates that it is general and likely to hold also for real proteins. Comparison of the results of correlated mutation analysis for real proteins with typical contact-frequencies to those of proteins likely to have high contact-frequencies (such as disordered proteins and proteins that are dependent on chaperonins for their folding indicates that the latter tend to have stronger interactions between residues that are not in contact in their native conformation. Hence, our work indicates that negative design is employed when insufficient stabilization is achieved via positive design owing to high contact-frequencies.
Directory of Open Access Journals (Sweden)
A. R. Rahmati
2016-12-01
Full Text Available Because of its kinetic nature and computational advantages, the Lattice Boltzmann method (LBM has been well accepted as a useful tool to simulate micro-scale flows. The slip boundary model plays a crucial role in the accuracy of solutions for micro-channel flow simulations. The most used slip boundary condition is the Maxwell slip model. The results of Maxwell slip model are affected by the accommodation coefficient significantly, but there is not an explicitly relationship between properties at wall and accommodation coefficient. In the present wok, Langmuir slip model is used beside LBM to simulate micro-channel and micro-orifice flows. Slip velocity and nonlinear pressure drop profiles are presented as two major effects in such flows. The results are in good agreement with existing results in the literature.
Energy Technology Data Exchange (ETDEWEB)
Briggs, D.
2003-07-07
The authors have developed 6-dimensional phase-space code that tracks macroparticles for the study of coherent bunch instabilities and related feedback systems. The model is based on power-series maps to represent the lattice, and allows for straightforward inclusion of effects such as amplitude dependent tune shift, chromaticity, synchrotron oscillations, and synchrotron radiation. It simulates long range wake fields such as resistive-wall effects as well as the higher order modes in cavities. The model has served to study the dynamics relevant to the transverse feedback system currently being commissioned for the Advanced Light Source (ALS). Current work integrates earlier versions into a modular system that includes models for transverse and longitudinal feedback systems. It is designed to provide a modular approach to the dynamics and diagnostics, allowing a user to modify the model of a storage ring at run-time without recompilation.
Phenomenology Using Lattice QCD
Gupta, R.
2005-08-01
This talk provides a brief summary of the status of lattice QCD calculations of the light quark masses and the kaon bag parameter BK. Precise estimates of these four fundamental parameters of the standard model, i.e., mu, md, ms and the CP violating parameter η, help constrain grand unified models and could provide a window to new physics.
Ting, Eric; Nguyen, Nhan; Trinh, Khanh
2014-01-01
This paper presents a static aeroelastic model and longitudinal trim model for the analysis of a flexible wing transport aircraft. The static aeroelastic model is built using a structural model based on finite-element modeling and coupled to an aerodynamic model that uses vortex-lattice solution. An automatic geometry generation tool is used to close the loop between the structural and aerodynamic models. The aeroelastic model is extended for the development of a three degree-of-freedom longitudinal trim model for an aircraft with flexible wings. The resulting flexible aircraft longitudinal trim model is used to simultaneously compute the static aeroelastic shape for the aircraft model and the longitudinal state inputs to maintain an aircraft trim state. The framework is applied to an aircraft model based on the NASA Generic Transport Model (GTM) with wing structures allowed to flexibly deformed referred to as the Elastically Shaped Aircraft Concept (ESAC). The ESAC wing mass and stiffness properties are based on a baseline "stiff" values representative of current generation transport aircraft.
Hegedűs, Árpád
2018-03-01
In this paper, using the light-cone lattice regularization, we compute the finite volume expectation values of the composite operator \\overline{Ψ}Ψ between pure fermion states in the Massive Thirring Model. In the light-cone regularized picture, this expectation value is related to 2-point functions of lattice spin operators being located at neighboring sites of the lattice. The operator \\overline{Ψ}Ψ is proportional to the trace of the stress-energy tensor. This is why the continuum finite volume expectation values can be computed also from the set of non-linear integral equations (NLIE) governing the finite volume spectrum of the theory. Our results for the expectation values coming from the computation of lattice correlators agree with those of the NLIE computations. Previous conjectures for the LeClair-Mussardo-type series representation of the expectation values are also checked.
MacNab, Ying C
2016-08-01
This paper concerns with multivariate conditional autoregressive models defined by linear combination of independent or correlated underlying spatial processes. Known as linear models of coregionalization, the method offers a systematic and unified approach for formulating multivariate extensions to a broad range of univariate conditional autoregressive models. The resulting multivariate spatial models represent classes of coregionalized multivariate conditional autoregressive models that enable flexible modelling of multivariate spatial interactions, yielding coregionalization models with symmetric or asymmetric cross-covariances of different spatial variation and smoothness. In the context of multivariate disease mapping, for example, they facilitate borrowing strength both over space and cross variables, allowing for more flexible multivariate spatial smoothing. Specifically, we present a broadened coregionalization framework to include order-dependent, order-free, and order-robust multivariate models; a new class of order-free coregionalized multivariate conditional autoregressives is introduced. We tackle computational challenges and present solutions that are integral for Bayesian analysis of these models. We also discuss two ways of computing deviance information criterion for comparison among competing hierarchical models with or without unidentifiable prior parameters. The models and related methodology are developed in the broad context of modelling multivariate data on spatial lattice and illustrated in the context of multivariate disease mapping. The coregionalization framework and related methods also present a general approach for building spatially structured cross-covariance functions for multivariate geostatistics. © The Author(s) 2016.