Molecular dynamics and Monte Carlo calculations in statistical mechanics
International Nuclear Information System (INIS)
Wood, W.W.; Erpenbeck, J.J.
1976-01-01
Monte Carlo and molecular dynamics calculations on statistical mechanical systems is reviewed giving some of the more significant recent developments. It is noted that the term molecular dynamics refers to the time-averaging technique for hard-core and square-well interactions and for continuous force-law interactions. Ergodic questions, methodology, quantum mechanical, Lorentz, and one-dimensional, hard-core, and square and triangular-well systems, short-range soft potentials, and other systems are included. 268 references
Equilibrium statistical mechanics
Mayer, J E
1968-01-01
The International Encyclopedia of Physical Chemistry and Chemical Physics, Volume 1: Equilibrium Statistical Mechanics covers the fundamental principles and the development of theoretical aspects of equilibrium statistical mechanics. Statistical mechanical is the study of the connection between the macroscopic behavior of bulk matter and the microscopic properties of its constituent atoms and molecules. This book contains eight chapters, and begins with a presentation of the master equation used for the calculation of the fundamental thermodynamic functions. The succeeding chapters highlight t
Davidson, Norman
2003-01-01
Clear and readable, this fine text assists students in achieving a grasp of the techniques and limitations of statistical mechanics. The treatment follows a logical progression from elementary to advanced theories, with careful attention to detail and mathematical development, and is sufficiently rigorous for introductory or intermediate graduate courses.Beginning with a study of the statistical mechanics of ideal gases and other systems of non-interacting particles, the text develops the theory in detail and applies it to the study of chemical equilibrium and the calculation of the thermody
Schwabl, Franz
2006-01-01
The completely revised new edition of the classical book on Statistical Mechanics covers the basic concepts of equilibrium and non-equilibrium statistical physics. In addition to a deductive approach to equilibrium statistics and thermodynamics based on a single hypothesis - the form of the microcanonical density matrix - this book treats the most important elements of non-equilibrium phenomena. Intermediate calculations are presented in complete detail. Problems at the end of each chapter help students to consolidate their understanding of the material. Beyond the fundamentals, this text demonstrates the breadth of the field and its great variety of applications. Modern areas such as renormalization group theory, percolation, stochastic equations of motion and their applications to critical dynamics, kinetic theories, as well as fundamental considerations of irreversibility, are discussed. The text will be useful for advanced students of physics and other natural sciences; a basic knowledge of quantum mechan...
Wave Mechanics or Wave Statistical Mechanics
International Nuclear Information System (INIS)
Qian Shangwu; Xu Laizi
2007-01-01
By comparison between equations of motion of geometrical optics and that of classical statistical mechanics, this paper finds that there should be an analogy between geometrical optics and classical statistical mechanics instead of geometrical mechanics and classical mechanics. Furthermore, by comparison between the classical limit of quantum mechanics and classical statistical mechanics, it finds that classical limit of quantum mechanics is classical statistical mechanics not classical mechanics, hence it demonstrates that quantum mechanics is a natural generalization of classical statistical mechanics instead of classical mechanics. Thence quantum mechanics in its true appearance is a wave statistical mechanics instead of a wave mechanics.
Statistical mechanics and field theory
International Nuclear Information System (INIS)
Samuel, S.A.
1979-05-01
Field theory methods are applied to statistical mechanics. Statistical systems are related to fermionic-like field theories through a path integral representation. Considered are the Ising model, the free-fermion model, and close-packed dimer problems on various lattices. Graphical calculational techniques are developed. They are powerful and yield a simple procedure to compute the vacuum expectation value of an arbitrary product of Ising spin variables. From a field theorist's point of view, this is the simplest most logical derivation of the Ising model partition function and correlation functions. This work promises to open a new area of physics research when the methods are used to approximate unsolved problems. By the above methods a new model named the 128 pseudo-free vertex model is solved. Statistical mechanics intuition is applied to field theories. It is shown that certain relativistic field theories are equivalent to classical interacting gases. Using this analogy many results are obtained, particularly for the Sine-Gordon field theory. Quark confinement is considered. Although not a proof of confinement, a logical, esthetic, and simple picture is presented of how confinement works. A key ingredient is the insight gained by using an analog statistical system consisting of a gas of macromolecules. This analogy allows the computation of Wilson loops in the presence of topological vortices and when symmetry breakdown occurs in the topological quantum number. Topological symmetry breakdown calculations are placed on approximately the same level of rigor as instanton calculations. The picture of confinement that emerges is similar to the dual Meissner type advocated by Mandelstam. Before topological symmetry breakdown, QCD has monopoles bound linearly together by three topological strings. Topological symmetry breakdown corresponds to a new phase where these monopoles are liberated. It is these liberated monopoles that confine quarks. 64 references
Statistical calculation of hot channel factors
International Nuclear Information System (INIS)
Farhadi, K.
2007-01-01
It is a conventional practice in the design of nuclear reactors to introduce hot channel factors to allow for spatial variations of power generation and flow distribution. Consequently, it is not enough to be able to calculate the nominal temperature distributions of fuel element, cladding, coolant, and central fuel. Indeed, one must be able to calculate the probability that the imposed temperature or heat flux limits in the entire core is not exceeded. In this paper, statistical methods are used to calculate hot channel factors for a particular case of a heterogeneous, Material Testing Reactor (MTR) and compare the results obtained from different statistical methods. It is shown that among the statistical methods available, the semi-statistical method is the most reliable one
Statistical-mechanical entropy by the thin-layer method
International Nuclear Information System (INIS)
Feng, He; Kim, Sung Won
2003-01-01
G. Hooft first studied the statistical-mechanical entropy of a scalar field in a Schwarzschild black hole background by the brick-wall method and hinted that the statistical-mechanical entropy is the statistical origin of the Bekenstein-Hawking entropy of the black hole. However, according to our viewpoint, the statistical-mechanical entropy is only a quantum correction to the Bekenstein-Hawking entropy of the black-hole. The brick-wall method based on thermal equilibrium at a large scale cannot be applied to the cases out of equilibrium such as a nonstationary black hole. The statistical-mechanical entropy of a scalar field in a nonstationary black hole background is calculated by the thin-layer method. The condition of local equilibrium near the horizon of the black hole is used as a working postulate and is maintained for a black hole which evaporates slowly enough and whose mass is far greater than the Planck mass. The statistical-mechanical entropy is also proportional to the area of the black hole horizon. The difference from the stationary black hole is that the result relies on a time-dependent cutoff
Quantum field theory and statistical mechanics
International Nuclear Information System (INIS)
Jegerlehner, F.
1975-01-01
At first a heuristic understanding is given how the relation between quantum field theory and statistical mechanics near phase transitions comes about. A long range scale invariant theory is constructed, critical indices are calculated and the relations among them are proved, field theoretical Kadanoff-scale transformations are formulated and scaling corrections calculated. A precise meaning to many of Kadanoffs considerations and a model matching Wegners phenomenological scheme is given. It is shown, that soft parametrization is most transparent for the discussion of scaling behaviour. (BJ) [de
Equilibrium statistical mechanics
Jackson, E Atlee
2000-01-01
Ideal as an elementary introduction to equilibrium statistical mechanics, this volume covers both classical and quantum methodology for open and closed systems. Introductory chapters familiarize readers with probability and microscopic models of systems, while additional chapters describe the general derivation of the fundamental statistical mechanics relationships. The final chapter contains 16 sections, each dealing with a different application, ordered according to complexity, from classical through degenerate quantum statistical mechanics. Key features include an elementary introduction t
A statistical mechanical approach to restricted integer partition functions
Zhou, Chi-Chun; Dai, Wu-Sheng
2018-05-01
The main aim of this paper is twofold: (1) suggesting a statistical mechanical approach to the calculation of the generating function of restricted integer partition functions which count the number of partitions—a way of writing an integer as a sum of other integers under certain restrictions. In this approach, the generating function of restricted integer partition functions is constructed from the canonical partition functions of various quantum gases. (2) Introducing a new type of restricted integer partition functions corresponding to general statistics which is a generalization of Gentile statistics in statistical mechanics; many kinds of restricted integer partition functions are special cases of this restricted integer partition function. Moreover, with statistical mechanics as a bridge, we reveal a mathematical fact: the generating function of restricted integer partition function is just the symmetric function which is a class of functions being invariant under the action of permutation groups. Using this approach, we provide some expressions of restricted integer partition functions as examples.
International Nuclear Information System (INIS)
Dai, Wu-Sheng; Xie, Mi
2013-01-01
In this paper, we give a general discussion on the calculation of the statistical distribution from a given operator relation of creation, annihilation, and number operators. Our result shows that as long as the relation between the number operator and the creation and annihilation operators can be expressed as a † b=Λ(N) or N=Λ −1 (a † b), where N, a † , and b denote the number, creation, and annihilation operators, i.e., N is a function of quadratic product of the creation and annihilation operators, the corresponding statistical distribution is the Gentile distribution, a statistical distribution in which the maximum occupation number is an arbitrary integer. As examples, we discuss the statistical distributions corresponding to various operator relations. In particular, besides the Bose–Einstein and Fermi–Dirac cases, we discuss the statistical distributions for various schemes of intermediate statistics, especially various q-deformation schemes. Our result shows that the statistical distributions corresponding to various q-deformation schemes are various Gentile distributions with different maximum occupation numbers which are determined by the deformation parameter q. This result shows that the results given in much literature on the q-deformation distribution are inaccurate or incomplete. -- Highlights: ► A general discussion on calculating statistical distribution from relations of creation, annihilation, and number operators. ► A systemic study on the statistical distributions corresponding to various q-deformation schemes. ► Arguing that many results of q-deformation distributions in literature are inaccurate or incomplete
Statistical mechanics and Lorentz violation
International Nuclear Information System (INIS)
Colladay, Don; McDonald, Patrick
2004-01-01
The theory of statistical mechanics is studied in the presence of Lorentz-violating background fields. The analysis is performed using the Standard-Model Extension (SME) together with a Jaynesian formulation of statistical inference. Conventional laws of thermodynamics are obtained in the presence of a perturbed hamiltonian that contains the Lorentz-violating terms. As an example, properties of the nonrelativistic ideal gas are calculated in detail. To lowest order in Lorentz violation, the scalar thermodynamic variables are only corrected by a rotationally invariant combination of parameters that mimics a (frame dependent) effective mass. Spin-couplings can induce a temperature-independent polarization in the classical gas that is not present in the conventional case. Precision measurements in the residual expectation values of the magnetic moment of Fermi gases in the limit of high temperature may provide interesting limits on these parameters
Lectures on statistical mechanics
Bowler, M G
1982-01-01
Anyone dissatisfied with the almost ritual dullness of many 'standard' texts in statistical mechanics will be grateful for the lucid explanation and generally reassuring tone. Aimed at securing firm foundations for equilibrium statistical mechanics, topics of great subtlety are presented transparently and enthusiastically. Very little mathematical preparation is required beyond elementary calculus and prerequisites in physics are limited to some elementary classical thermodynamics. Suitable as a basis for a first course in statistical mechanics, the book is an ideal supplement to more convent
Jana, Madhusudan
2015-01-01
Statistical mechanics is self sufficient, written in a lucid manner, keeping in mind the exam system of the universities. Need of study this subject and its relation to Thermodynamics is discussed in detail. Starting from Liouville theorem gradually, the Statistical Mechanics is developed thoroughly. All three types of Statistical distribution functions are derived separately with their periphery of applications and limitations. Non-interacting ideal Bose gas and Fermi gas are discussed thoroughly. Properties of Liquid He-II and the corresponding models have been depicted. White dwarfs and condensed matter physics, transport phenomenon - thermal and electrical conductivity, Hall effect, Magneto resistance, viscosity, diffusion, etc. are discussed. Basic understanding of Ising model is given to explain the phase transition. The book ends with a detailed coverage to the method of ensembles (namely Microcanonical, canonical and grand canonical) and their applications. Various numerical and conceptual problems ar...
Statistical mechanics of nonequilibrium liquids
Evans, Denis J; Craig, D P; McWeeny, R
1990-01-01
Statistical Mechanics of Nonequilibrium Liquids deals with theoretical rheology. The book discusses nonlinear response of systems and outlines the statistical mechanical theory. In discussing the framework of nonequilibrium statistical mechanics, the book explains the derivation of a nonequilibrium analogue of the Gibbsian basis for equilibrium statistical mechanics. The book reviews the linear irreversible thermodynamics, the Liouville equation, and the Irving-Kirkwood procedure. The text then explains the Green-Kubo relations used in linear transport coefficients, the linear response theory,
Statistical mechanics of the majority game
International Nuclear Information System (INIS)
Kozlowski, P; Marsili, M
2003-01-01
The majority game, modelling a system of heterogeneous agents trying to behave in a similar way, is introduced and studied using methods of statistical mechanics. The stationary states of the game are given by the (local) minima of a particular Hopfield-like Hamiltonian. On the basis of replica symmetric calculations, we draw the phase diagram, which contains the analogue of a retrieval phase. The number of metastable states is estimated using the annealed approximation. The results are confronted with extensive numerical simulations
Statistical mechanics of superconductivity
Kita, Takafumi
2015-01-01
This book provides a theoretical, step-by-step comprehensive explanation of superconductivity for undergraduate and graduate students who have completed elementary courses on thermodynamics and quantum mechanics. To this end, it adopts the unique approach of starting with the statistical mechanics of quantum ideal gases and successively adding and clarifying elements and techniques indispensible for understanding it. They include the spin-statistics theorem, second quantization, density matrices, the Bloch–De Dominicis theorem, the variational principle in statistical mechanics, attractive interaction, and bound states. Ample examples of their usage are also provided in terms of topics from advanced statistical mechanics such as two-particle correlations of quantum ideal gases, derivation of the Hartree–Fock equations, and Landau’s Fermi-liquid theory, among others. With these preliminaries, the fundamental mean-field equations of superconductivity are derived with maximum mathematical clarity based on ...
International Nuclear Information System (INIS)
Tonchev, N.; Shumovskij, A.S.
1986-01-01
The history of investigations, conducted at the JINR in the field of statistical mechanics, beginning with the fundamental works by Bogolyubov N.N. on superconductivity microscopic theory is presented. Ideas, introduced in these works and methods developed in them, have largely determined the ways for developing statistical mechanics in the JINR and Hartree-Fock-Bogolyubov variational principle has become an important method of the modern nucleus theory. A brief review of the main achievements, connected with the development of statistical mechanics methods and their application in different fields of physical science is given
Statistical mechanics in a nutshell
Peliti, Luca
2011-01-01
Statistical mechanics is one of the most exciting areas of physics today, and it also has applications to subjects as diverse as economics, social behavior, algorithmic theory, and evolutionary biology. Statistical Mechanics in a Nutshell offers the most concise, self-contained introduction to this rapidly developing field. Requiring only a background in elementary calculus and elementary mechanics, this book starts with the basics, introduces the most important developments in classical statistical mechanics over the last thirty years, and guides readers to the very threshold of today
Einstein's statistical mechanics
Energy Technology Data Exchange (ETDEWEB)
Baracca, A; Rechtman S, R
1985-08-01
The foundation of equilibrium classical statistical mechanics were laid down in 1902 independently by Gibbs and Einstein. The latter's contribution, developed in three papers published between 1902 and 1904, is usually forgotten and when not, rapidly dismissed as equivalent to Gibb's. We review in detail Einstein's ideas on the foundations of statistical mechanics and show that they constitute the beginning of a research program that led Einstein to quantum theory. We also show how these ideas may be used as a starting point for an introductory course on the subject.
Einstein's statistical mechanics
International Nuclear Information System (INIS)
Baracca, A.; Rechtman S, R.
1985-01-01
The foundation of equilibrium classical statistical mechanics were laid down in 1902 independently by Gibbs and Einstein. The latter's contribution, developed in three papers published between 1902 and 1904, is usually forgotten and when not, rapidly dismissed as equivalent to Gibb's. We review in detail Einstein's ideas on the foundations of statistical mechanics and show that they constitute the beginning of a research program that led Einstein to quantum theory. We also show how these ideas may be used as a starting point for an introductory course on the subject. (author)
Realistic thermodynamic and statistical-mechanical measures for neural synchronization.
Kim, Sang-Yoon; Lim, Woochang
2014-04-15
Synchronized brain rhythms, associated with diverse cognitive functions, have been observed in electrical recordings of brain activity. Neural synchronization may be well described by using the population-averaged global potential VG in computational neuroscience. The time-averaged fluctuation of VG plays the role of a "thermodynamic" order parameter O used for describing the synchrony-asynchrony transition in neural systems. Population spike synchronization may be well visualized in the raster plot of neural spikes. The degree of neural synchronization seen in the raster plot is well measured in terms of a "statistical-mechanical" spike-based measure Ms introduced by considering the occupation and the pacing patterns of spikes. The global potential VG is also used to give a reference global cycle for the calculation of Ms. Hence, VG becomes an important collective quantity because it is associated with calculation of both O and Ms. However, it is practically difficult to directly get VG in real experiments. To overcome this difficulty, instead of VG, we employ the instantaneous population spike rate (IPSR) which can be obtained in experiments, and develop realistic thermodynamic and statistical-mechanical measures, based on IPSR, to make practical characterization of the neural synchronization in both computational and experimental neuroscience. Particularly, more accurate characterization of weak sparse spike synchronization can be achieved in terms of realistic statistical-mechanical IPSR-based measure, in comparison with the conventional measure based on VG. Copyright © 2014. Published by Elsevier B.V.
Quantum mechanics from classical statistics
International Nuclear Information System (INIS)
Wetterich, C.
2010-01-01
Quantum mechanics can emerge from classical statistics. A typical quantum system describes an isolated subsystem of a classical statistical ensemble with infinitely many classical states. The state of this subsystem can be characterized by only a few probabilistic observables. Their expectation values define a density matrix if they obey a 'purity constraint'. Then all the usual laws of quantum mechanics follow, including Heisenberg's uncertainty relation, entanglement and a violation of Bell's inequalities. No concepts beyond classical statistics are needed for quantum physics - the differences are only apparent and result from the particularities of those classical statistical systems which admit a quantum mechanical description. Born's rule for quantum mechanical probabilities follows from the probability concept for a classical statistical ensemble. In particular, we show how the non-commuting properties of quantum operators are associated to the use of conditional probabilities within the classical system, and how a unitary time evolution reflects the isolation of the subsystem. As an illustration, we discuss a classical statistical implementation of a quantum computer.
Statistical mechanics rigorous results
Ruelle, David
1999-01-01
This classic book marks the beginning of an era of vigorous mathematical progress in equilibrium statistical mechanics. Its treatment of the infinite system limit has not been superseded, and the discussion of thermodynamic functions and states remains basic for more recent work. The conceptual foundation provided by the Rigorous Results remains invaluable for the study of the spectacular developments of statistical mechanics in the second half of the 20th century.
Scheraga, H A; Paine, G H
1986-01-01
We are using a variety of theoretical and computational techniques to study protein structure, protein folding, and higher-order structures. Our earlier work involved treatments of liquid water and aqueous solutions of nonpolar and polar solutes, computations of the stabilities of the fundamental structures of proteins and their packing arrangements, conformations of small cyclic and open-chain peptides, structures of fibrous proteins (collagen), structures of homologous globular proteins, introduction of special procedures as constraints during energy minimization of globular proteins, and structures of enzyme-substrate complexes. Recently, we presented a new methodology for predicting polypeptide structure (described here); the method is based on the calculation of the probable and average conformation of a polypeptide chain by the application of equilibrium statistical mechanics in conjunction with an adaptive, importance sampling Monte Carlo algorithm. As a test, it was applied to Met-enkephalin.
Statistics of Monte Carlo methods used in radiation transport calculation
International Nuclear Information System (INIS)
Datta, D.
2009-01-01
Radiation transport calculation can be carried out by using either deterministic or statistical methods. Radiation transport calculation based on statistical methods is basic theme of the Monte Carlo methods. The aim of this lecture is to describe the fundamental statistics required to build the foundations of Monte Carlo technique for radiation transport calculation. Lecture note is organized in the following way. Section (1) will describe the introduction of Basic Monte Carlo and its classification towards the respective field. Section (2) will describe the random sampling methods, a key component of Monte Carlo radiation transport calculation, Section (3) will provide the statistical uncertainty of Monte Carlo estimates, Section (4) will describe in brief the importance of variance reduction techniques while sampling particles such as photon, or neutron in the process of radiation transport
Statistical mechanics of the interacting Yang-Mills instanton gas
International Nuclear Information System (INIS)
Ilgenfritz, E.-M.; Mueller-Preussker, M.
1980-01-01
Within the framework of the dilute gas approximation the instanton gas with dipole-like interaction is studied, including hard-core repulsion necessarily implied by the consistency of this approximation. A new, selfconsistent scheme is obtained of instanton calculations provided by a cooperative suppression of large instantons instead of the usual ad hoc infrared cut-off. Diluteness is better under control by a single, regularization prescription independent parameter. Functional methods known from statistical mechanics are used to treat the hard-core and dipole interactions simultaneously. The permeability of the instanton gas is calculated and used to discuss the Gell-Mann-Low β-function in the intermediate coupling range. The results are confronted with recent lattice calculations
International Nuclear Information System (INIS)
Shiino, Masatoshi; Yamana, Michiko
2004-01-01
We study the statistical mechanical aspects of stochastic analog neural network models for associative memory with correlation type learning. We take three approaches to derive the set of the order parameter equations for investigating statistical properties of retrieval states: the self-consistent signal-to-noise analysis (SCSNA), the Thouless-Anderson-Palmer (TAP) equation, and the replica symmetric calculation. On the basis of the cavity method the SCSNA can be generalized to deal with stochastic networks. We establish the close connection between the TAP equation and the SCSNA to elucidate the relationship between the Onsager reaction term of the TAP equation and the output proportional term of the SCSNA that appear in the expressions for the local fields
International Nuclear Information System (INIS)
Tadaki, Kohtaro
2010-01-01
The statistical mechanical interpretation of algorithmic information theory (AIT, for short) was introduced and developed by our former works [K. Tadaki, Local Proceedings of CiE 2008, pp. 425-434, 2008] and [K. Tadaki, Proceedings of LFCS'09, Springer's LNCS, vol. 5407, pp. 422-440, 2009], where we introduced the notion of thermodynamic quantities, such as partition function Z(T), free energy F(T), energy E(T), statistical mechanical entropy S(T), and specific heat C(T), into AIT. We then discovered that, in the interpretation, the temperature T equals to the partial randomness of the values of all these thermodynamic quantities, where the notion of partial randomness is a stronger representation of the compression rate by means of program-size complexity. Furthermore, we showed that this situation holds for the temperature T itself, which is one of the most typical thermodynamic quantities. Namely, we showed that, for each of the thermodynamic quantities Z(T), F(T), E(T), and S(T) above, the computability of its value at temperature T gives a sufficient condition for T is an element of (0,1) to satisfy the condition that the partial randomness of T equals to T. In this paper, based on a physical argument on the same level of mathematical strictness as normal statistical mechanics in physics, we develop a total statistical mechanical interpretation of AIT which actualizes a perfect correspondence to normal statistical mechanics. We do this by identifying a microcanonical ensemble in the framework of AIT. As a result, we clarify the statistical mechanical meaning of the thermodynamic quantities of AIT.
Quantum mechanics as applied mathematical statistics
International Nuclear Information System (INIS)
Skala, L.; Cizek, J.; Kapsa, V.
2011-01-01
Basic mathematical apparatus of quantum mechanics like the wave function, probability density, probability density current, coordinate and momentum operators, corresponding commutation relation, Schroedinger equation, kinetic energy, uncertainty relations and continuity equation is discussed from the point of view of mathematical statistics. It is shown that the basic structure of quantum mechanics can be understood as generalization of classical mechanics in which the statistical character of results of measurement of the coordinate and momentum is taken into account and the most important general properties of statistical theories are correctly respected.
Statistical mechanics principles and selected applications
Hill, Terrell L
1956-01-01
""Excellent … a welcome addition to the literature on the subject."" - ScienceBefore the publication of this standard, oft-cited book, there were few if any statistical-mechanics texts that incorporated reviews of both fundamental principles and recent developments in the field.In this volume, Professor Hill offers just such a dual presentation - a useful account of basic theory and of its applications, made accessible in a comprehensive format. The book opens with concise, unusually clear introductory chapters on classical statistical mechanics, quantum statistical mechanics and the relatio
The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics
Reuter, K.; Frenkel, D.; Scheffler, M.
2004-01-01
The turnover frequency of the catalytic oxidation of CO at RuO2(110) was calculated as a function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics of the gas-phase molecules, dissociation, adsorption, surface diffusion, surface chemical reactions,
Multiple-shock initiation via statistical crack mechanics
Energy Technology Data Exchange (ETDEWEB)
Dienes, J.K.; Kershner, J.D.
1998-12-31
Statistical Crack Mechanics (SCRAM) is a theoretical approach to the behavior of brittle materials that accounts for the behavior of an ensemble of microcracks, including their opening, shear, growth, and coalescence. Mechanical parameters are based on measured strain-softening behavior. In applications to explosive and propellant sensitivity it is assumed that closed cracks act as hot spots, and that the heating due to interfacial friction initiates reactions which are modeled as one-dimensional heat flow with an Arrhenius source term, and computed in a subscale grid. Post-ignition behavior of hot spots is treated with the burn model of Ward, Son and Brewster. Numerical calculations using SCRAM-HYDROX are compared with the multiple-shock experiments of Mulford et al. in which the particle velocity in PBX 9501 is measured with embedded wires, and reactions are initiated and quenched.
The scientifiv way of thinking in statistics, statistical physics and quantum mechanics
Săvoiu, Gheorghe
2008-01-01
This paper focuses on the way of thinking in both classical and modern Physics and Statistics, Statistical Mechanics or Statistical Physics and Quantum Mechanics. These different statistical ways of thinking and their specific methods have generated new fields for new activities and new scientific disciplines, like Econophysics (between Economics and Physics), Sociophysics (between Sociology and Physics), Mediaphysics (between all media and comunication sciences), etc. After describing some r...
The scientific way of thinking in statistics, statistical physics and quantum mechanics
Săvoiu, Gheorghe
2008-01-01
This paper focuses on the way of thinking in both classical and modern Physics and Statistics, Statistical Mechanics or Statistical Physics and Quantum Mechanics. These different statistical ways of thinking and their specific methods have generated new fields for new activities and new scientific disciplines, like Econophysics (between Economics and Physics), Sociophysics (between Sociology and Physics), Mediaphysics (between all media and comunication sciences), etc. After describing some r...
Statistical mechanics of anyons
International Nuclear Information System (INIS)
Arovas, D.P.
1985-01-01
We study the statistical mechanics of a two-dimensional gas of free anyons - particles which interpolate between Bose-Einstein and Fermi-Dirac character. Thermodynamic quantities are discussed in the low-density regime. In particular, the second virial coefficient is evaluated by two different methods and is found to exhibit a simple, periodic, but nonanalytic behavior as a function of the statistics determining parameter. (orig.)
Application of nonparametric statistic method for DNBR limit calculation
International Nuclear Information System (INIS)
Dong Bo; Kuang Bo; Zhu Xuenong
2013-01-01
Background: Nonparametric statistical method is a kind of statistical inference method not depending on a certain distribution; it calculates the tolerance limits under certain probability level and confidence through sampling methods. The DNBR margin is one important parameter of NPP design, which presents the safety level of NPP. Purpose and Methods: This paper uses nonparametric statistical method basing on Wilks formula and VIPER-01 subchannel analysis code to calculate the DNBR design limits (DL) of 300 MW NPP (Nuclear Power Plant) during the complete loss of flow accident, simultaneously compared with the DL of DNBR through means of ITDP to get certain DNBR margin. Results: The results indicate that this method can gain 2.96% DNBR margin more than that obtained by ITDP methodology. Conclusions: Because of the reduction of the conservation during analysis process, the nonparametric statistical method can provide greater DNBR margin and the increase of DNBR margin is benefited for the upgrading of core refuel scheme. (authors)
Modern Thermodynamics with Statistical Mechanics
Helrich, Carl S
2009-01-01
With the aim of presenting thermodynamics in as simple and as unified a form as possible, this textbook starts with an introduction to the first and second laws and then promptly addresses the complete set of the potentials in a subsequent chapter and as a central theme throughout. Before discussing modern laboratory measurements, the book shows that the fundamental quantities sought in the laboratory are those which are required for determining the potentials. Since the subjects of thermodynamics and statistical mechanics are a seamless whole, statistical mechanics is treated as integral part of the text. Other key topics such as irreversibility, the ideas of Ilya Prigogine, chemical reaction rates, equilibrium of heterogeneous systems, and transition-state theory serve to round out this modern treatment. An additional chapter covers quantum statistical mechanics due to active current research in Bose-Einstein condensation. End-of-chapter exercises, chapter summaries, and an appendix reviewing fundamental pr...
International Nuclear Information System (INIS)
Carew, John F.; Finch, Stephen J.; Lois, Lambros
2003-01-01
The calculated >1-MeV pressure vessel fluence is used to determine the fracture toughness and integrity of the reactor pressure vessel. It is therefore of the utmost importance to ensure that the fluence prediction is accurate and unbiased. In practice, this assurance is provided by comparing the predictions of the calculational methodology with an extensive set of accurate benchmarks. A benchmarking database is used to provide an estimate of the overall average measurement-to-calculation (M/C) bias in the calculations ( ). This average is used as an ad-hoc multiplicative adjustment to the calculations to correct for the observed calculational bias. However, this average only provides a well-defined and valid adjustment of the fluence if the M/C data are homogeneous; i.e., the data are statistically independent and there is no correlation between subsets of M/C data.Typically, the identification of correlations between the errors in the database M/C values is difficult because the correlation is of the same magnitude as the random errors in the M/C data and varies substantially over the database. In this paper, an evaluation of a reactor dosimetry benchmark database is performed to determine the statistical validity of the adjustment to the calculated pressure vessel fluence. Physical mechanisms that could potentially introduce a correlation between the subsets of M/C ratios are identified and included in a multiple regression analysis of the M/C data. Rigorous statistical criteria are used to evaluate the homogeneity of the M/C data and determine the validity of the adjustment.For the database evaluated, the M/C data are found to be strongly correlated with dosimeter response threshold energy and dosimeter location (e.g., cavity versus in-vessel). It is shown that because of the inhomogeneity in the M/C data, for this database, the benchmark data do not provide a valid basis for adjusting the pressure vessel fluence.The statistical criteria and methods employed in
Playing at Statistical Mechanics
Clark, Paul M.; And Others
1974-01-01
Discussed are the applications of counting techniques of a sorting game to distributions and concepts in statistical mechanics. Included are the following distributions: Fermi-Dirac, Bose-Einstein, and most probable. (RH)
Biological Applications of Hybrid Quantum Mechanics/Molecular Mechanics Calculation
Directory of Open Access Journals (Sweden)
Jiyoung Kang
2012-01-01
Full Text Available Since in most cases biological macromolecular systems including solvent water molecules are remarkably large, the computational costs of performing ab initio calculations for the entire structures are prohibitive. Accordingly, QM calculations that are jointed with MM calculations are crucial to evaluate the long-range electrostatic interactions, which significantly affect the electronic structures of biological macromolecules. A UNIX-shell-based interface program connecting the quantum mechanics (QMs and molecular mechanics (MMs calculation engines, GAMESS and AMBER, was developed in our lab. The system was applied to a metalloenzyme, azurin, and PU.1-DNA complex; thereby, the significance of the environmental effects on the electronic structures of the site of interest was elucidated. Subsequently, hybrid QM/MM molecular dynamics (MD simulation using the calculation system was employed for investigation of mechanisms of hydrolysis (editing reaction in leucyl-tRNA synthetase complexed with the misaminoacylated tRNALeu, and a novel mechanism of the enzymatic reaction was revealed. Thus, our interface program can play a critical role as a powerful tool for state-of-the-art sophisticated hybrid ab initio QM/MM MD simulations of large systems, such as biological macromolecules.
Statistical methods for including two-body forces in large system calculations
International Nuclear Information System (INIS)
Grimes, S.M.
1980-07-01
Large systems of interacting particles are often treated by assuming that the effect on any one particle of the remaining N-1 may be approximated by an average potential. This approach reduces the problem to that of finding the bound-state solutions for a particle in a potential; statistical mechanics is then used to obtain the properties of the many-body system. In some physical systems this approach may not be acceptable, because the two-body force component cannot be treated in this one-body limit. A technique for incorporating two-body forces in such calculations in a more realistic fashion is described. 1 figure
Semiclassical statistical mechanics
International Nuclear Information System (INIS)
Stratt, R.M.
1979-04-01
On the basis of an approach devised by Miller, a formalism is developed which allows the nonperturbative incorporation of quantum effects into equilibrium classical statistical mechanics. The resulting expressions bear a close similarity to classical phase space integrals and, therefore, are easily molded into forms suitable for examining a wide variety of problems. As a demonstration of this, three such problems are briefly considered: the simple harmonic oscillator, the vibrational state distribution of HCl, and the density-independent radial distribution function of He 4 . A more detailed study is then made of two more general applications involving the statistical mechanics of nonanalytic potentials and of fluids. The former, which is a particularly difficult problem for perturbative schemes, is treated with only limited success by restricting phase space and by adding an effective potential. The problem of fluids, however, is readily found to yield to a semiclassical pairwise interaction approximation, which in turn permits any classical many-body model to be expressed in a convenient form. The remainder of the discussion concentrates on some ramifications of having a phase space version of quantum mechanics. To test the breadth of the formulation, the task of constructing quantal ensemble averages of phase space functions is undertaken, and in the process several limitations of the formalism are revealed. A rather different approach is also pursued. The concept of quantum mechanical ergodicity is examined through the use of numerically evaluated eigenstates of the Barbanis potential, and the existence of this quantal ergodicity - normally associated with classical phase space - is verified. 21 figures, 4 tables
Evaluation of mechanical properties of steel wire ropes by statistical methods
Directory of Open Access Journals (Sweden)
Boroška Ján
1999-12-01
Full Text Available The contribution deals with the evaluation of mechanical properties of steel wire ropes using statistical methods from the viewpoint of the quality of single wires as well as the internal construction of the wire ropes. The evaluation is based on the loading capacity calculated from the strength, number of folds and torsions. For the better ilustration, a box plot has been constructed.
Emergence of quantum mechanics from classical statistics
International Nuclear Information System (INIS)
Wetterich, C
2009-01-01
The conceptual setting of quantum mechanics is subject to an ongoing debate from its beginnings until now. The consequences of the apparent differences between quantum statistics and classical statistics range from the philosophical interpretations to practical issues as quantum computing. In this note we demonstrate how quantum mechanics can emerge from classical statistical systems. We discuss conditions and circumstances for this to happen. Quantum systems describe isolated subsystems of classical statistical systems with infinitely many states. While infinitely many classical observables 'measure' properties of the subsystem and its environment, the state of the subsystem can be characterized by the expectation values of only a few probabilistic observables. They define a density matrix, and all the usual laws of quantum mechanics follow. No concepts beyond classical statistics are needed for quantum physics - the differences are only apparent and result from the particularities of those classical statistical systems which admit a quantum mechanical description. In particular, we show how the non-commuting properties of quantum operators are associated to the use of conditional probabilities within the classical system, and how a unitary time evolution reflects the isolation of the subsystem.
Analogies between classical statistical mechanics and quantum mechanics
International Nuclear Information System (INIS)
Uehara, M.
1986-01-01
Some analogies between nonequilibrium classical statistical mechanics and quantum mechanics, at the level of the Liouville equation and at the kinetic level, are commented on. A theorem, related to the Vlasov equation applied to a plasma, is proved. The theorem presents an analogy with Ehrenfest's theorem of quantum mechanics. An analogy between the plasma kinetic theory and Bohm's quantum theory with 'hidden variables' is also shown. (Author) [pt
Statistical approach for calculating opacities of high-Z plasmas
International Nuclear Information System (INIS)
Nishikawa, Takeshi; Nakamura, Shinji; Takabe, Hideaki; Mima, Kunioki
1992-01-01
For simulating the X-ray radiation from laser produced high-Z plasma, an appropriate atomic modeling is necessary. Based on the average ion model, we have used a rather simple atomic model for opacity calculation in a hydrodynamic code and obtained a fairly good agreement with the experiment on the X-ray spectra from the laser-produced plasmas. We have investigated the accuracy of the atomic model used in the hydrodynamic code. It is found that transition energies of 4p-4d, 4d-4f, 4p-5d, 4d-5f and 4f-5g, which are important in laser produced high-Z plasma, can be given within an error of 15 % compared to the values by the Hartree-Fock-Slater (HFS) calculation and their oscillator strengths obtained by HFS calculation vary by a factor two according to the difference of charge state. We also propose a statistical method to carry out detail configuration accounting for electronic state by use of the population of bound electrons calculated with the average ion model. The statistical method is relatively simple and provides much improvement in calculating spectral opacities of line radiation, when we use the average ion model to determine electronic state. (author)
The large deviation approach to statistical mechanics
International Nuclear Information System (INIS)
Touchette, Hugo
2009-01-01
The theory of large deviations is concerned with the exponential decay of probabilities of large fluctuations in random systems. These probabilities are important in many fields of study, including statistics, finance, and engineering, as they often yield valuable information about the large fluctuations of a random system around its most probable state or trajectory. In the context of equilibrium statistical mechanics, the theory of large deviations provides exponential-order estimates of probabilities that refine and generalize Einstein's theory of fluctuations. This review explores this and other connections between large deviation theory and statistical mechanics, in an effort to show that the mathematical language of statistical mechanics is the language of large deviation theory. The first part of the review presents the basics of large deviation theory, and works out many of its classical applications related to sums of random variables and Markov processes. The second part goes through many problems and results of statistical mechanics, and shows how these can be formulated and derived within the context of large deviation theory. The problems and results treated cover a wide range of physical systems, including equilibrium many-particle systems, noise-perturbed dynamics, nonequilibrium systems, as well as multifractals, disordered systems, and chaotic systems. This review also covers many fundamental aspects of statistical mechanics, such as the derivation of variational principles characterizing equilibrium and nonequilibrium states, the breaking of the Legendre transform for nonconcave entropies, and the characterization of nonequilibrium fluctuations through fluctuation relations.
The large deviation approach to statistical mechanics
Touchette, Hugo
2009-07-01
The theory of large deviations is concerned with the exponential decay of probabilities of large fluctuations in random systems. These probabilities are important in many fields of study, including statistics, finance, and engineering, as they often yield valuable information about the large fluctuations of a random system around its most probable state or trajectory. In the context of equilibrium statistical mechanics, the theory of large deviations provides exponential-order estimates of probabilities that refine and generalize Einstein’s theory of fluctuations. This review explores this and other connections between large deviation theory and statistical mechanics, in an effort to show that the mathematical language of statistical mechanics is the language of large deviation theory. The first part of the review presents the basics of large deviation theory, and works out many of its classical applications related to sums of random variables and Markov processes. The second part goes through many problems and results of statistical mechanics, and shows how these can be formulated and derived within the context of large deviation theory. The problems and results treated cover a wide range of physical systems, including equilibrium many-particle systems, noise-perturbed dynamics, nonequilibrium systems, as well as multifractals, disordered systems, and chaotic systems. This review also covers many fundamental aspects of statistical mechanics, such as the derivation of variational principles characterizing equilibrium and nonequilibrium states, the breaking of the Legendre transform for nonconcave entropies, and the characterization of nonequilibrium fluctuations through fluctuation relations.
Statistic method of research reactors maximum permissible power calculation
International Nuclear Information System (INIS)
Grosheva, N.A.; Kirsanov, G.A.; Konoplev, K.A.; Chmshkyan, D.V.
1998-01-01
The technique for calculating maximum permissible power of a research reactor at which the probability of the thermal-process accident does not exceed the specified value, is presented. The statistical method is used for the calculations. It is regarded that the determining function related to the reactor safety is the known function of the reactor power and many statistically independent values which list includes the reactor process parameters, geometrical characteristics of the reactor core and fuel elements, as well as random factors connected with the reactor specific features. Heat flux density or temperature is taken as a limiting factor. The program realization of the method discussed is briefly described. The results of calculating the PIK reactor margin coefficients for different probabilities of the thermal-process accident are considered as an example. It is shown that the probability of an accident with fuel element melting in hot zone is lower than 10 -8 1 per year for the reactor rated power [ru
International Nuclear Information System (INIS)
Seeliger, D.
1993-01-01
This contribution contains a brief presentation and comparison of the different Statistical Multistep Approaches, presently available for practical nuclear data calculations. (author). 46 refs, 5 figs
QUANTUM MECHANICS WITHOUT STATISTICAL POSTULATES
International Nuclear Information System (INIS)
Geiger, G.
2000-01-01
The Bohmian formulation of quantum mechanics describes the measurement process in an intuitive way without a reduction postulate. Due to the chaotic motion of the hidden classical particle all statistical features of quantum mechanics during a sequence of repeated measurements can be derived in the framework of a deterministic single system theory
Introduction to conformal invariance in statistical mechanics and to random surface models
International Nuclear Information System (INIS)
David, F.
1995-01-01
In the first part of these lectures I give a brief and somewhat superficial introduction to the techniques of conformal invariance and to a few applications in statistical mechanics in two dimensions. My purpose is to introduce the basic ideas and some standard results for the students who are not familiar with the theory, and to introduce concepts and tools which will be useful for the other lecturers, rather than to give a complete and up to date review of the subject. In the second part I discuss several problems in the statistical mechanics of two dimensional random surfaces and membranes. As an introduction, I present some basic facts about the statistical mechanics of one-dimensional objects and polymers, which are classical examples of objects with critical properties. Then I emphasize the special role of curvature energy and of the elastic energy associated with the internal structure of membranes, and the corresponding models of random surfaces. Finally, I discuss the specific problem of self-avoiding tethered surfaces, whose critical properties are still poorly understood, and for which the applicability of some basic techniques of field theory, such as renormalization group calculations, has been understood only recently. (orig.)
To the problem of the statistical basis of evaluation of the mechanical safety factor
International Nuclear Information System (INIS)
Tsyganov, S.V.
2009-01-01
The methodology applied for the safety factor assessment of the WWER fuel cycles uses methods and terms of statistics. Value of the factor is calculated on the basis of estimation of probability to meet predefined limits. Such approach demands the special attention to the statistical properties of parameters of interest. Considering the mechanical constituents of the engineering factor it is assumed uncertainty factors of safety parameters are stochastic values. It characterized by probabilistic distributions that can be unknown. Traditionally in the safety factor assessment process the unknown parameters are estimated from the conservative points of view. This paper analyses how the refinement of the factors distribution parameters is important for the assessment of the mechanical safety factor. For the analysis the statistical approach is applied for modelling of different type of factor probabilistic distributions. It is shown the significant influence of the shape and parameters of distributions for some factors on the value of mechanical safety factor. (Authors)
To the problem of the statistical basis of evaluation of the mechanical safety factor
International Nuclear Information System (INIS)
Tsyganov, S.
2009-01-01
The methodology applied for the safety factor assessment of the VVER fuel cycles uses methods and terms of statistics. Value of the factor is calculated on the basis of estimation of probability to meet predefined limits. Such approach demands the special attention to the statistical properties of parameters of interest. Considering the mechanical constituents of the engineering factor it is assumed uncertainty factors of safety parameters are stochastic values. It characterized by probabilistic distributions that can be unknown. Traditionally in the safety factor assessment process the unknown parameters are estimated from the conservative points of view. This paper analyses how the refinement of the factors distribution parameters is important for the assessment of the mechanical safety factor. For the analysis the statistical approach is applied for modelling of different type of factor probabilistic distributions. It is shown the significant influence of the shape and parameters of distributions for some factors on the value of mechanical safety factor. (author)
Reason of method of density functional in classical and quantum statistical mechanisms
International Nuclear Information System (INIS)
Dinariev, O.Yu.
2000-01-01
Interaction between phenomenological description of a multi-component mixture on the basis of entropy functional with members, square in terms of component density gradients and temperature, on the one hand, and description in the framework of classical and quantum statistical mechanics, on the other hand, was investigated. Explicit expressions for the entropy functional in the classical and quantum theory were derived. Then a square approximation for the case of minor disturbances of uniform state was calculated. In the approximation the addends square in reference to the gradient were singlet out. It permits calculation of the relevant phenomenological coefficients from the leading principles [ru
Generalized bond percolation and statistical mechanics
International Nuclear Information System (INIS)
Tsallis, C.
1978-05-01
A generalization of traditional bond percolation is performed, in the sens that bonds have now the possibility of partially transmitting the information (a fact which leads to the concept of 'fidelity' of the bond), and also in the sens that, besides the normal tendency to equiprobability, the bonds are allowed to substantially change the information. Furthermore the fidelity is allowed, to become an aleatory variable, and the operational rules concerning the associated distribution laws are determined. Thermally quenched random bonds and the whole body of Statistical Mechanics become particular cases of this formalism, which is in general adapted to the treatment of all problems whose main characteristic is to preserve a part of the information through a long path or array (critical phenomena, regime changements, thermal random models, etc). Operationally it provides a quick method for the calculation of the equivalent probability of complex clusters within the traditional bond percolation problem [pt
Graphene Statistical Mechanics
Bowick, Mark; Kosmrlj, Andrej; Nelson, David; Sknepnek, Rastko
2015-03-01
Graphene provides an ideal system to test the statistical mechanics of thermally fluctuating elastic membranes. The high Young's modulus of graphene means that thermal fluctuations over even small length scales significantly stiffen the renormalized bending rigidity. We study the effect of thermal fluctuations on graphene ribbons of width W and length L, pinned at one end, via coarse-grained Molecular Dynamics simulations and compare with analytic predictions of the scaling of width-averaged root-mean-squared height fluctuations as a function of distance along the ribbon. Scaling collapse as a function of W and L also allows us to extract the scaling exponent eta governing the long-wavelength stiffening of the bending rigidity. A full understanding of the geometry-dependent mechanical properties of graphene, including arrays of cuts, may allow the design of a variety of modular elements with desired mechanical properties starting from pure graphene alone. Supported by NSF grant DMR-1435794
Statistical mechanics of neocortical interactions: Path-integral evolution of short-term memory
Ingber, Lester
1994-05-01
Previous papers in this series of statistical mechanics of neocortical interactions (SMNI) have detailed a development from the relatively microscopic scales of neurons up to the macroscopic scales as recorded by electroencephalography (EEG), requiring an intermediate mesocolumnar scale to be developed at the scale of minicolumns (~=102 neurons) and macrocolumns (~=105 neurons). Opportunity was taken to view SMNI as sets of statistical constraints, not necessarily describing specific synaptic or neuronal mechanisms, on neuronal interactions, on some aspects of short-term memory (STM), e.g., its capacity, stability, and duration. A recently developed c-language code, pathint, provides a non-Monte Carlo technique for calculating the dynamic evolution of arbitrary-dimension (subject to computer resources) nonlinear Lagrangians, such as derived for the two-variable SMNI problem. Here, pathint is used to explicitly detail the evolution of the SMNI constraints on STM.
International Nuclear Information System (INIS)
Oksengendler, B. L.; Turaeva, N. N.; Uralov, I.; Marasulov, M. B.
2012-01-01
The effect of multiple exciton generation is analyzed based on statistical physics, quantum mechanics, and synergetics. Statistical problems of the effect of multiple exciton generation (MEG) are broadened and take into account not only exciton generation, but also background excitation. The study of the role of surface states of quantum dots is based on the synergy of self-catalyzed electronic reactions. An analysis of the MEG mechanism is based on the idea of electronic shaking using the sudden perturbation method in quantum mechanics. All of the above-mentioned results are applied to the problem of calculating the limiting efficiency to transform solar energy into electric energy. (authors)
Energy Technology Data Exchange (ETDEWEB)
Ratcliff, Laura E. [Argonne Leadership Computing Facility, Argonne National Laboratory, Lemon IL USA; Mohr, Stephan [Department of Computer Applications in Science and Engineering, Barcelona Supercomputing Center (BSC-CNS), Barcelona Spain; Huhs, Georg [Department of Computer Applications in Science and Engineering, Barcelona Supercomputing Center (BSC-CNS), Barcelona Spain; Deutsch, Thierry [University Grenoble Alpes, INAC-MEM, Grenoble France; CEA, INAC-MEM, Grenoble France; Masella, Michel [Laboratoire de Biologie Structurale et Radiologie, Service de Bioénergétique, Biologie Structurale et Mécanisme, Institut de Biologie et de Technologie de Saclay, CEA Saclay, Gif-sur-Yvette Cedex France; Genovese, Luigi [University Grenoble Alpes, INAC-MEM, Grenoble France; CEA, INAC-MEM, Grenoble France
2016-11-07
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum-mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs and sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains.
Nonequilibrium statistical mechanics ensemble method
Eu, Byung Chan
1998-01-01
In this monograph, nonequilibrium statistical mechanics is developed by means of ensemble methods on the basis of the Boltzmann equation, the generic Boltzmann equations for classical and quantum dilute gases, and a generalised Boltzmann equation for dense simple fluids The theories are developed in forms parallel with the equilibrium Gibbs ensemble theory in a way fully consistent with the laws of thermodynamics The generalised hydrodynamics equations are the integral part of the theory and describe the evolution of macroscopic processes in accordance with the laws of thermodynamics of systems far removed from equilibrium Audience This book will be of interest to researchers in the fields of statistical mechanics, condensed matter physics, gas dynamics, fluid dynamics, rheology, irreversible thermodynamics and nonequilibrium phenomena
Introduction to quantum statistical mechanics
International Nuclear Information System (INIS)
Bogolyubov, N.N.; Bogolyubov, N.N.
1980-01-01
In a set of lectures, which has been delivered at the Physical Department of Moscow State University as a special course for students represented are some basic ideas of quantum statistical mechanics. Considered are in particular, the Liouville equations in classical and quantum mechanics, canonical distribution and thermodynamical functions, two-time correlation functions and Green's functions in the theory of thermal equilibrium
An introduction to thermodynamics and statistical mechanics
Saxena, A K
2016-01-01
An Introduction to Thermodynamics and Statistical Mechanics aims to serve as a text book for undergraduate hons.and postgraduate students of physics. The book covers First Law of Thermodynamics, Entropy and Second Law ofThermodynamics, Thermodynamic Relations, The Statistical Basis of Thermodynamics, Microcanonical Ensemble,Classical Statistical and Canonical Distribution, Grand Canonical Ensemble, Quantum Statistical Mechanics, PhaseTransitions, Fluctuations, Irreversible Processes and Transport Phenomena (Diffusion).SALIENT FEATURES:iC* Offers students a conceptual development of the subjectiC* Review questions at the end of chapters.NEW TO THE SECOND EDITIONiC* PVT SurfacesiC* Real Heat EnginesiC* Van der Waals Models (Qualitative Considerations)iC* Cluster ExpansioniC* Brownian Motion (Einstein's Theory)
Statistical mechanics of economics I
Energy Technology Data Exchange (ETDEWEB)
Kusmartsev, F.V., E-mail: F.Kusmartsev@lboro.ac.u [Department of Physics, Loughborough University, Leicestershire, LE11 3TU (United Kingdom)
2011-02-07
We show that statistical mechanics is useful in the description of financial crisis and economics. Taking a large amount of instant snapshots of a market over an interval of time we construct their ensembles and study their statistical interference. This results in a probability description of the market and gives capital, money, income, wealth and debt distributions, which in the most cases takes the form of the Bose-Einstein distribution. In addition, statistical mechanics provides the main market equations and laws which govern the correlations between the amount of money, debt, product, prices and number of retailers. We applied the found relations to a study of the evolution of the economics in USA between the years 1996 to 2008 and observe that over that time the income of a major population is well described by the Bose-Einstein distribution which parameters are different for each year. Each financial crisis corresponds to a peak in the absolute activity coefficient. The analysis correctly indicates the past crises and predicts the future one.
Statistical mechanics of economics I
International Nuclear Information System (INIS)
Kusmartsev, F.V.
2011-01-01
We show that statistical mechanics is useful in the description of financial crisis and economics. Taking a large amount of instant snapshots of a market over an interval of time we construct their ensembles and study their statistical interference. This results in a probability description of the market and gives capital, money, income, wealth and debt distributions, which in the most cases takes the form of the Bose-Einstein distribution. In addition, statistical mechanics provides the main market equations and laws which govern the correlations between the amount of money, debt, product, prices and number of retailers. We applied the found relations to a study of the evolution of the economics in USA between the years 1996 to 2008 and observe that over that time the income of a major population is well described by the Bose-Einstein distribution which parameters are different for each year. Each financial crisis corresponds to a peak in the absolute activity coefficient. The analysis correctly indicates the past crises and predicts the future one.
Molecular mechanics calculations on cobalt phthalocyanine dimers
Heuts, J.P.A.; Schipper, E.T.W.M.; Piet, P.; German, A.L.
1995-01-01
In order to obtain insight into the structure of cobalt phthalocyanine dimers, molecular mechanics calculations were performed on dimeric cobalt phthalocyanine species. Molecular mechanics calculations are first presented on monomeric cobalt(II) phthalocyanine. Using the Tripos force field for the
Feng, Sheng; Wang, Shengchu; Chen, Chia-Cheng; Lan, Lan
2011-01-21
In designing genome-wide association (GWA) studies it is important to calculate statistical power. General statistical power calculation procedures for quantitative measures often require information concerning summary statistics of distributions such as mean and variance. However, with genetic studies, the effect size of quantitative traits is traditionally expressed as heritability, a quantity defined as the amount of phenotypic variation in the population that can be ascribed to the genetic variants among individuals. Heritability is hard to transform into summary statistics. Therefore, general power calculation procedures cannot be used directly in GWA studies. The development of appropriate statistical methods and a user-friendly software package to address this problem would be welcomed. This paper presents GWAPower, a statistical software package of power calculation designed for GWA studies with quantitative traits, where genetic effect is defined as heritability. Based on several popular one-degree-of-freedom genetic models, this method avoids the need to specify the non-centrality parameter of the F-distribution under the alternative hypothesis. Therefore, it can use heritability information directly without approximation. In GWAPower, the power calculation can be easily adjusted for adding covariates and linkage disequilibrium information. An example is provided to illustrate GWAPower, followed by discussions. GWAPower is a user-friendly free software package for calculating statistical power based on heritability in GWA studies with quantitative traits. The software is freely available at: http://dl.dropbox.com/u/10502931/GWAPower.zip.
Annular tautomerism: experimental observations and quantum mechanics calculations
Cruz-Cabeza, Aurora J.; Schreyer, Adrian; Pitt, William R.
2010-06-01
The use of MP2 level quantum mechanical (QM) calculations on isolated heteroaromatic ring systems for the prediction of the tautomeric propensities of whole molecules in a crystalline environment was examined. A Polarisable Continuum Model was used in the calculations to account for environment effects on the tautomeric relative stabilities. The calculated relative energies of tautomers were compared to relative abundances within the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB). The work was focussed on 84 annular tautomeric forms of 34 common ring systems. Good agreement was found between the calculations and the experimental data even if the quantity of these data was limited in many cases. The QM results were compared to those produced by much faster semiempirical calculations. In a search for other sources of the useful experimental data, the relative numbers of known compounds in which prototropic positions were often substituted by heavy atoms were also analysed. A scheme which groups all annular tautomeric transformations into 10 classes was developed. The scheme was designed to encompass a comprehensive set of known and theoretically possible tautomeric ring systems generated as part of a previous study. General trends across analogous ring systems were detected as a result. The calculations and statistics collected on crystallographic data as well as the general trends observed should be useful for the better modelling of annular tautomerism in the applications such as computer-aided drug design, small molecule crystal structure prediction, the naming of compounds and the interpretation of protein—small molecule crystal structures.
Learning Predictive Statistics: Strategies and Brain Mechanisms.
Wang, Rui; Shen, Yuan; Tino, Peter; Welchman, Andrew E; Kourtzi, Zoe
2017-08-30
When immersed in a new environment, we are challenged to decipher initially incomprehensible streams of sensory information. However, quite rapidly, the brain finds structure and meaning in these incoming signals, helping us to predict and prepare ourselves for future actions. This skill relies on extracting the statistics of event streams in the environment that contain regularities of variable complexity from simple repetitive patterns to complex probabilistic combinations. Here, we test the brain mechanisms that mediate our ability to adapt to the environment's statistics and predict upcoming events. By combining behavioral training and multisession fMRI in human participants (male and female), we track the corticostriatal mechanisms that mediate learning of temporal sequences as they change in structure complexity. We show that learning of predictive structures relates to individual decision strategy; that is, selecting the most probable outcome in a given context (maximizing) versus matching the exact sequence statistics. These strategies engage distinct human brain regions: maximizing engages dorsolateral prefrontal, cingulate, sensory-motor regions, and basal ganglia (dorsal caudate, putamen), whereas matching engages occipitotemporal regions (including the hippocampus) and basal ganglia (ventral caudate). Our findings provide evidence for distinct corticostriatal mechanisms that facilitate our ability to extract behaviorally relevant statistics to make predictions. SIGNIFICANCE STATEMENT Making predictions about future events relies on interpreting streams of information that may initially appear incomprehensible. Past work has studied how humans identify repetitive patterns and associative pairings. However, the natural environment contains regularities that vary in complexity from simple repetition to complex probabilistic combinations. Here, we combine behavior and multisession fMRI to track the brain mechanisms that mediate our ability to adapt to
Statistical mechanics and applications in condensed matter
Di Castro, Carlo
2015-01-01
This innovative and modular textbook combines classical topics in thermodynamics, statistical mechanics and many-body theory with the latest developments in condensed matter physics research. Written by internationally renowned experts and logically structured to cater for undergraduate and postgraduate students and researchers, it covers the underlying theoretical principles and includes numerous problems and worked examples to put this knowledge into practice. Three main streams provide a framework for the book; beginning with thermodynamics and classical statistical mechanics, including mean field approximation, fluctuations and the renormalization group approach to critical phenomena. The authors then examine quantum statistical mechanics, covering key topics such as normal Fermi and Luttinger liquids, superfluidity and superconductivity. Finally, they explore classical and quantum kinetics, Anderson localization and quantum interference, and disordered Fermi liquids. Unique in providing a bridge between ...
Introduction to nonequilibrium statistical mechanics with quantum field theory
International Nuclear Information System (INIS)
Kita, Takafumi
2010-01-01
In this article, we present a concise and self-contained introduction to nonequilibrium statistical mechanics with quantum field theory by considering an ensemble of interacting identical bosons or fermions as an example. Readers are assumed to be familiar with the Matsubara formalism of equilibrium statistical mechanics such as Feynman diagrams, the proper self-energy, and Dyson's equation. The aims are threefold: (1) to explain the fundamentals of nonequilibrium quantum field theory as simple as possible on the basis of the knowledge of the equilibrium counterpart; (2) to elucidate the hierarchy in describing nonequilibrium systems from Dyson's equation on the Keldysh contour to the Navier-Stokes equation in fluid mechanics via quantum transport equations and the Boltzmann equation; (3) to derive an expression of nonequilibrium entropy that evolves with time. In stage (1), we introduce nonequilibrium Green's function and the self-energy uniquely on the round-trip Keldysh contour, thereby avoiding possible confusions that may arise from defining multiple Green's functions at the very beginning. We try to present the Feynman rules for the perturbation expansion as simple as possible. In particular, we focus on the self-consistent perturbation expansion with the Luttinger-Ward thermodynamic functional, i.e., Baym's Φ-derivable approximation, which has a crucial property for nonequilibrium systems of obeying various conservation laws automatically. We also show how the two-particle correlations can be calculated within the Φ-derivable approximation, i.e., an issue of how to handle the 'Bogoliubov-Born-Green-Kirkwood-Yvons (BBGKY) hierarchy'. Aim (2) is performed through successive reductions of relevant variables with the Wigner transformation, the gradient expansion based on the Groenewold-Moyal product, and Enskog's expansion from local equilibrium. This part may be helpful for convincing readers that nonequilibrium systems can be handled microscopically with
Statistical mechanics of solitons
International Nuclear Information System (INIS)
Bishop, A.
1980-01-01
The status of statistical mechanics theory (classical and quantum, statics and dynamics) is reviewed for 1-D soliton or solitary-wave-bearing systems. Primary attention is given to (i) perspective for existing results with evaluation and representative literature guide; (ii) motivation and status report for remaining problems; (iii) discussion of connections with other 1-D topics
International Nuclear Information System (INIS)
Kim, Kyu Tae; Kim, Oh Hwan
1999-01-01
A simplified statistical methodology is developed in order to both reduce over-conservatism of deterministic methodologies employed for PWR fuel rod internal pressure (RIP) calculation and simplify the complicated calculation procedure of the widely used statistical methodology which employs the response surface method and Monte Carlo simulation. The simplified statistical methodology employs the system moment method with a deterministic statistical methodology employs the system moment method with a deterministic approach in determining the maximum variance of RIP. The maximum RIP variance is determined with the square sum of each maximum value of a mean RIP value times a RIP sensitivity factor for all input variables considered. This approach makes this simplified statistical methodology much more efficient in the routine reload core design analysis since it eliminates the numerous calculations required for the power history-dependent RIP variance determination. This simplified statistical methodology is shown to be more conservative in generating RIP distribution than the widely used statistical methodology. Comparison of the significances of each input variable to RIP indicates that fission gas release model is the most significant input variable. (author). 11 refs., 6 figs., 2 tabs
Virial-statistic method for calculation of atom and molecule energies
International Nuclear Information System (INIS)
Borisov, Yu.A.
1977-01-01
A virial-statistical method has been applied to the calculation of the atomization energies of the following molecules: Mo(CO) 6 , Cr(CO) 6 , Fe(CO) 5 , MnH(CO) 5 , CoH(CO) 4 , Ni(CO) 4 . The principles of this method are briefly presented. Calculation results are given for the individual contributions to the atomization energies together with the calculated and experimental atomization energies (D). For the Mo(CO) 6 complex Dsub(calc) = 1759 and Dsub(exp) = 1763 kcal/mole. Calculated and experimental combination heat values for carbonyl complexes are presented. These values are shown to be adequately consistent [ru
Statistical ensembles in quantum mechanics
International Nuclear Information System (INIS)
Blokhintsev, D.
1976-01-01
The interpretation of quantum mechanics presented in this paper is based on the concept of quantum ensembles. This concept differs essentially from the canonical one by that the interference of the observer into the state of a microscopic system is of no greater importance than in any other field of physics. Owing to this fact, the laws established by quantum mechanics are not of less objective character than the laws governing classical statistical mechanics. The paradoxical nature of some statements of quantum mechanics which result from the interpretation of the wave functions as the observer's notebook greatly stimulated the development of the idea presented. (Auth.)
International Nuclear Information System (INIS)
Bertagnolli, H.
1978-01-01
For the case of special molecular models representing the acetonitrile molecule the expansion coefficients of the molecular par distribution function are calculated by use of pertubation theory. These results are used to get theoretical access to scattering intensities in the frame of several approximations. The first model describes the molecule by three hard spheres and uses a hard sphere liquid as reference. In the second cast the calculations are based on an anisotropic Lennard-Jones potential by application of a model of overlapping ellipsoids and by use of a Lennard-Jones liquid as a reference system. In the third model dipolar attractive forces are taken into account with an anisotropic hard-sphere liquid as a reference. In the third model dipolar attractive forces are taken into account with an anisotropic hard-sphere liquid as a reference. Finally all the calculations with different intermolecular potentials are compared with neutron scattering experiments. (orig.) 891 HK [de
Statistical Mechanics of Prion Diseases
International Nuclear Information System (INIS)
Slepoy, A.; Singh, R. R. P.; Pazmandi, F.; Kulkarni, R. V.; Cox, D. L.
2001-01-01
We present a two-dimensional, lattice based, protein-level statistical mechanical model for prion diseases (e.g., mad cow disease) with concomitant prion protein misfolding and aggregation. Our studies lead us to the hypothesis that the observed broad incubation time distribution in epidemiological data reflect fluctuation dominated growth seeded by a few nanometer scale aggregates, while much narrower incubation time distributions for innoculated lab animals arise from statistical self-averaging. We model ''species barriers'' to prion infection and assess a related treatment protocol
International Nuclear Information System (INIS)
Remler, E.A.
1977-01-01
A gauge-invariant version of the Wigner representation is used to relate relativistic mechanics, statistical mechanics, and quantum field theory in the context of the electrodynamics of scalar particles. A unified formulation of quantum field theory and statistical mechanics is developed which clarifies the physics interpretation of the single-particle Wigner function. A covariant form of Ehrenfest's theorem is derived. Classical electrodynamics is derived from quantum field theory after making a random-phase approximation. The validity of this approximation is discussed
Inclusion of temperature dependence of fission barriers in statistical model calculations
International Nuclear Information System (INIS)
Newton, J.O.; Popescu, D.G.; Leigh, J.R.
1990-08-01
The temperature dependence of fission barriers has been interpolated from the results of recent theoretical calculations and included in the statistical model code PACE2. It is shown that the inclusion of temperature dependence causes significant changes to the values of the statistical model parameters deduced from fits to experimental data. 21 refs., 2 figs
Zeno dynamics in quantum statistical mechanics
International Nuclear Information System (INIS)
Schmidt, Andreas U
2003-01-01
We study the quantum Zeno effect in quantum statistical mechanics within the operator algebraic framework. We formulate a condition for the appearance of the effect in W*-dynamical systems, in terms of the short-time behaviour of the dynamics. Examples of quantum spin systems show that this condition can be effectively applied to quantum statistical mechanical models. Furthermore, we derive an explicit form of the Zeno generator, and use it to construct Gibbs equilibrium states for the Zeno dynamics. As a concrete example, we consider the X-Y model, for which we show that a frequent measurement at a microscopic level, e.g. a single lattice site, can produce a macroscopic effect in changing the global equilibrium
Journey Through Statistical Mechanics
Yang, C. N.
2013-05-01
My first involvement with statistical mechanics and the many body problem was when I was a student at The National Southwest Associated University in Kunming during the war. At that time Professor Wang Zhu-Xi had just come back from Cambridge, England, where he was a student of Fowler, and his thesis was on phase transitions, a hot topic at that time, and still a very hot topic today...
International Nuclear Information System (INIS)
Dienes, J.K.
1993-01-01
Although it is possible to simulate the ground blast from a single explosive shot with a simple computer algorithm and appropriate constants, the most commonly used modelling methods do not account for major changes in geology or shot energy because mechanical features such as tectonic stresses, fault structure, microcracking, brittle-ductile transition, and water content are not represented in significant detail. An alternative approach for modelling called Statistical Crack Mechanics is presented in this paper. This method, developed in the seventies as a part of the oil shale program, accounts for crack opening, shear, growth, and coalescence. Numerous photographs and micrographs show that shocked materials tend to involve arrays of planar cracks. The approach described here provides a way to account for microstructure and give a representation of the physical behavior of a material at the microscopic level that can account for phenomena such as permeability, fragmentation, shear banding, and hot-spot formation in explosives
Statistical theory for calculating energy spectra of β-delayed neutrons
International Nuclear Information System (INIS)
Kawano, Toshihiko; Moeller, Peter; Wilson, William B.
2008-01-01
Theoretical β-delayed neutron spectra are calculated based on the Quasi-particle Random Phase Approximation (QRPA) and the Hauser-Feshbach statistical model. Neutron emissions from an excited daughter nucleus after β-decay to the granddaughter residual are more accurately calculated than previous evaluations, including all the microscopic nuclear structure information, such as a Gamow-Teller strength distribution and discrete states in the granddaughter. The calculated delayed-neutron spectra reasonably agree with those evaluations in the ENDF decay library, which are based on experimental data. The model was adopted to generate the delayed-neutron spectra for all 271 precursors. (authors)
Statistical mechanics of black holes
International Nuclear Information System (INIS)
Harms, B.; Leblanc, Y.
1992-01-01
We analyze the statistical mechanics of a gas of neutral and charged black holes. The microcanonical ensemble is the only possible approach to this system, and the equilibrium configuration is the one for which most of the energy is carried by a single black hole. Schwarzschild black holes are found to obey the statistical bootstrap condition. In all cases, the microcanonical temperature is identical to the Hawking temperature of the most massive black hole in the gas. U(1) charges in general break the bootstrap property. The problems of black-hole decay and of quantum coherence are also addressed
Is there a statistical mechanics of turbulence?
International Nuclear Information System (INIS)
Kraichnan, R.H.; Chen, S.Y.
1988-09-01
The statistical-mechanical treatment of turbulence is made questionable by strong nonlinearity and strong disequilibrium that result in the creation of ordered structures imbedded in disorder. Model systems are described which may provide some hope that a compact, yet faithful, statistical description of turbulence nevertheless is possible. Some essential dynamic features of the models are captured by low-order statistical approximations despite strongly non-Gaussian behavior. 31 refs., 5 figs
Statistical mechanics of multipartite entanglement
Facchi, P.; Florio, G.; Marzolino, U.; Parisi, G.; Pascazio, S.
2009-02-01
We characterize the multipartite entanglement of a system of n qubits in terms of the distribution function of the bipartite purity over all balanced bipartitions. We search for those (maximally multipartite entangled) states whose purity is minimum for all bipartitions and recast this optimization problem into a problem of statistical mechanics.
Statistical mechanics of multipartite entanglement
Energy Technology Data Exchange (ETDEWEB)
Facchi, P [Dipartimento di Matematica, Universita di Bari, I-70125 Bari (Italy); Florio, G; Pascazio, S [Istituto Nazionale di Fisica Nucleare, Sezione di Bari, I-70126 Bari (Italy); Marzolino, U [Dipartimento di Fisica Teorica, Universita di Trieste, Strada Costiera 11, 34014 Trieste (Italy); Parisi, G [Dipartimento di Fisica, Universita di Roma ' La Sapienza' , Piazzale Aldo Moro 2, 00185 Roma, Italy, Centre for Statistical Mechanics and Complexity (SMC), CNR-INFM, 00185 Roma (Italy)
2009-02-06
We characterize the multipartite entanglement of a system of n qubits in terms of the distribution function of the bipartite purity over all balanced bipartitions. We search for those (maximally multipartite entangled) states whose purity is minimum for all bipartitions and recast this optimization problem into a problem of statistical mechanics.
Statistical mechanics of multipartite entanglement
International Nuclear Information System (INIS)
Facchi, P; Florio, G; Pascazio, S; Marzolino, U; Parisi, G
2009-01-01
We characterize the multipartite entanglement of a system of n qubits in terms of the distribution function of the bipartite purity over all balanced bipartitions. We search for those (maximally multipartite entangled) states whose purity is minimum for all bipartitions and recast this optimization problem into a problem of statistical mechanics
Statistical mechanics in the context of special relativity.
Kaniadakis, G
2002-11-01
In Ref. [Physica A 296, 405 (2001)], starting from the one parameter deformation of the exponential function exp(kappa)(x)=(sqrt[1+kappa(2)x(2)]+kappax)(1/kappa), a statistical mechanics has been constructed which reduces to the ordinary Boltzmann-Gibbs statistical mechanics as the deformation parameter kappa approaches to zero. The distribution f=exp(kappa)(-beta E+betamu) obtained within this statistical mechanics shows a power law tail and depends on the nonspecified parameter beta, containing all the information about the temperature of the system. On the other hand, the entropic form S(kappa)= integral d(3)p(c(kappa) f(1+kappa)+c(-kappa) f(1-kappa)), which after maximization produces the distribution f and reduces to the standard Boltzmann-Shannon entropy S0 as kappa-->0, contains the coefficient c(kappa) whose expression involves, beside the Boltzmann constant, another nonspecified parameter alpha. In the present effort we show that S(kappa) is the unique existing entropy obtained by a continuous deformation of S0 and preserving unaltered its fundamental properties of concavity, additivity, and extensivity. These properties of S(kappa) permit to determine unequivocally the values of the above mentioned parameters beta and alpha. Subsequently, we explain the origin of the deformation mechanism introduced by kappa and show that this deformation emerges naturally within the Einstein special relativity. Furthermore, we extend the theory in order to treat statistical systems in a time dependent and relativistic context. Then, we show that it is possible to determine in a self consistent scheme within the special relativity the values of the free parameter kappa which results to depend on the light speed c and reduces to zero as c--> infinity recovering in this way the ordinary statistical mechanics and thermodynamics. The statistical mechanics here presented, does not contain free parameters, preserves unaltered the mathematical and epistemological structure of
Statistical mechanics of low-density parity-check codes
Energy Technology Data Exchange (ETDEWEB)
Kabashima, Yoshiyuki [Department of Computational Intelligence and Systems Science, Tokyo Institute of Technology, Yokohama 2268502 (Japan); Saad, David [Neural Computing Research Group, Aston University, Birmingham B4 7ET (United Kingdom)
2004-02-13
We review recent theoretical progress on the statistical mechanics of error correcting codes, focusing on low-density parity-check (LDPC) codes in general, and on Gallager and MacKay-Neal codes in particular. By exploiting the relation between LDPC codes and Ising spin systems with multi-spin interactions, one can carry out a statistical mechanics based analysis that determines the practical and theoretical limitations of various code constructions, corresponding to dynamical and thermodynamical transitions, respectively, as well as the behaviour of error-exponents averaged over the corresponding code ensemble as a function of channel noise. We also contrast the results obtained using methods of statistical mechanics with those derived in the information theory literature, and show how these methods can be generalized to include other channel types and related communication problems. (topical review)
Statistical mechanics of low-density parity-check codes
International Nuclear Information System (INIS)
Kabashima, Yoshiyuki; Saad, David
2004-01-01
We review recent theoretical progress on the statistical mechanics of error correcting codes, focusing on low-density parity-check (LDPC) codes in general, and on Gallager and MacKay-Neal codes in particular. By exploiting the relation between LDPC codes and Ising spin systems with multi-spin interactions, one can carry out a statistical mechanics based analysis that determines the practical and theoretical limitations of various code constructions, corresponding to dynamical and thermodynamical transitions, respectively, as well as the behaviour of error-exponents averaged over the corresponding code ensemble as a function of channel noise. We also contrast the results obtained using methods of statistical mechanics with those derived in the information theory literature, and show how these methods can be generalized to include other channel types and related communication problems. (topical review)
Generalized statistical mechanics approaches to earthquakes and tectonics
Papadakis, Giorgos; Michas, Georgios
2016-01-01
Despite the extreme complexity that characterizes the mechanism of the earthquake generation process, simple empirical scaling relations apply to the collective properties of earthquakes and faults in a variety of tectonic environments and scales. The physical characterization of those properties and the scaling relations that describe them attract a wide scientific interest and are incorporated in the probabilistic forecasting of seismicity in local, regional and planetary scales. Considerable progress has been made in the analysis of the statistical mechanics of earthquakes, which, based on the principle of entropy, can provide a physical rationale to the macroscopic properties frequently observed. The scale-invariant properties, the (multi) fractal structures and the long-range interactions that have been found to characterize fault and earthquake populations have recently led to the consideration of non-extensive statistical mechanics (NESM) as a consistent statistical mechanics framework for the description of seismicity. The consistency between NESM and observations has been demonstrated in a series of publications on seismicity, faulting, rock physics and other fields of geosciences. The aim of this review is to present in a concise manner the fundamental macroscopic properties of earthquakes and faulting and how these can be derived by using the notions of statistical mechanics and NESM, providing further insights into earthquake physics and fault growth processes. PMID:28119548
Quantum mechanics as a natural generalization of classical statistical mechanics
International Nuclear Information System (INIS)
Xu Laizi; Qian Shangwu
1994-01-01
By comparison between equations of motion of geometrical optics (GO) and that of classical statistical mechanics (CSM), it is found that there should be an analogy between GO and CSM instead of GO and classical mechanics (CM). Furthermore, by comparison between the classical limit (CL) of quantum mechanics (QM) and CSM, the authors find that CL of QM is CSM not CM, hence they demonstrated that QM is a natural generalization of CSM instead of CM
Propagation of statistical and nuclear data uncertainties in Monte Carlo burn-up calculations
International Nuclear Information System (INIS)
Garcia-Herranz, Nuria; Cabellos, Oscar; Sanz, Javier; Juan, Jesus; Kuijper, Jim C.
2008-01-01
Two methodologies to propagate the uncertainties on the nuclide inventory in combined Monte Carlo-spectrum and burn-up calculations are presented, based on sensitivity/uncertainty and random sampling techniques (uncertainty Monte Carlo method). Both enable the assessment of the impact of uncertainties in the nuclear data as well as uncertainties due to the statistical nature of the Monte Carlo neutron transport calculation. The methodologies are implemented in our MCNP-ACAB system, which combines the neutron transport code MCNP-4C and the inventory code ACAB. A high burn-up benchmark problem is used to test the MCNP-ACAB performance in inventory predictions, with no uncertainties. A good agreement is found with the results of other participants. This benchmark problem is also used to assess the impact of nuclear data uncertainties and statistical flux errors in high burn-up applications. A detailed calculation is performed to evaluate the effect of cross-section uncertainties in the inventory prediction, taking into account the temporal evolution of the neutron flux level and spectrum. Very large uncertainties are found at the unusually high burn-up of this exercise (800 MWd/kgHM). To compare the impact of the statistical errors in the calculated flux with respect to the cross uncertainties, a simplified problem is considered, taking a constant neutron flux level and spectrum. It is shown that, provided that the flux statistical deviations in the Monte Carlo transport calculation do not exceed a given value, the effect of the flux errors in the calculated isotopic inventory are negligible (even at very high burn-up) compared to the effect of the large cross-section uncertainties available at present in the data files
Propagation of statistical and nuclear data uncertainties in Monte Carlo burn-up calculations
Energy Technology Data Exchange (ETDEWEB)
Garcia-Herranz, Nuria [Departamento de Ingenieria Nuclear, Universidad Politecnica de Madrid, UPM (Spain)], E-mail: nuria@din.upm.es; Cabellos, Oscar [Departamento de Ingenieria Nuclear, Universidad Politecnica de Madrid, UPM (Spain); Sanz, Javier [Departamento de Ingenieria Energetica, Universidad Nacional de Educacion a Distancia, UNED (Spain); Juan, Jesus [Laboratorio de Estadistica, Universidad Politecnica de Madrid, UPM (Spain); Kuijper, Jim C. [NRG - Fuels, Actinides and Isotopes Group, Petten (Netherlands)
2008-04-15
Two methodologies to propagate the uncertainties on the nuclide inventory in combined Monte Carlo-spectrum and burn-up calculations are presented, based on sensitivity/uncertainty and random sampling techniques (uncertainty Monte Carlo method). Both enable the assessment of the impact of uncertainties in the nuclear data as well as uncertainties due to the statistical nature of the Monte Carlo neutron transport calculation. The methodologies are implemented in our MCNP-ACAB system, which combines the neutron transport code MCNP-4C and the inventory code ACAB. A high burn-up benchmark problem is used to test the MCNP-ACAB performance in inventory predictions, with no uncertainties. A good agreement is found with the results of other participants. This benchmark problem is also used to assess the impact of nuclear data uncertainties and statistical flux errors in high burn-up applications. A detailed calculation is performed to evaluate the effect of cross-section uncertainties in the inventory prediction, taking into account the temporal evolution of the neutron flux level and spectrum. Very large uncertainties are found at the unusually high burn-up of this exercise (800 MWd/kgHM). To compare the impact of the statistical errors in the calculated flux with respect to the cross uncertainties, a simplified problem is considered, taking a constant neutron flux level and spectrum. It is shown that, provided that the flux statistical deviations in the Monte Carlo transport calculation do not exceed a given value, the effect of the flux errors in the calculated isotopic inventory are negligible (even at very high burn-up) compared to the effect of the large cross-section uncertainties available at present in the data files.
He, Ping
2012-01-01
The long-standing puzzle surrounding the statistical mechanics of self-gravitating systems has not yet been solved successfully. We formulate a systematic theoretical framework of entropy-based statistical mechanics for spherically symmetric collisionless self-gravitating systems. We use an approach that is very different from that of the conventional statistical mechanics of short-range interaction systems. We demonstrate that the equilibrium states of self-gravitating systems consist of both mechanical and statistical equilibria, with the former characterized by a series of velocity-moment equations and the latter by statistical equilibrium equations, which should be derived from the entropy principle. The velocity-moment equations of all orders are derived from the steady-state collisionless Boltzmann equation. We point out that the ergodicity is invalid for the whole self-gravitating system, but it can be re-established locally. Based on the local ergodicity, using Fermi-Dirac-like statistics, with the non-degenerate condition and the spatial independence of the local microstates, we rederive the Boltzmann-Gibbs entropy. This is consistent with the validity of the collisionless Boltzmann equation, and should be the correct entropy form for collisionless self-gravitating systems. Apart from the usual constraints of mass and energy conservation, we demonstrate that the series of moment or virialization equations must be included as additional constraints on the entropy functional when performing the variational calculus; this is an extension to the original prescription by White & Narayan. Any possible velocity distribution can be produced by the statistical-mechanical approach that we have developed with the extended Boltzmann-Gibbs/White-Narayan statistics. Finally, we discuss the questions of negative specific heat and ensemble inequivalence for self-gravitating systems.
Thermalized solutions, statistical mechanics and turbulence
Indian Academy of Sciences (India)
2015-02-20
Feb 20, 2015 ... In this study, we examine the intriguing connection between turbulence and equilibrium statistical mechanics. There are several recent works which emphasize this connection. Thus in the last ... Current Issue : Vol. 90, Issue 6.
Annotations to quantum statistical mechanics
Kim, In-Gee
2018-01-01
This book is a rewritten and annotated version of Leo P. Kadanoff and Gordon Bayms lectures that were presented in the book Quantum Statistical Mechanics: Greens Function Methods in Equilibrium and Nonequilibrium Problems. The lectures were devoted to a discussion on the use of thermodynamic Greens functions in describing the properties of many-particle systems. The functions provided a method for discussing finite-temperature problems with no more conceptual difficulty than ground-state problems, and the method was equally applicable to boson and fermion systems and equilibrium and nonequilibrium problems. The lectures also explained nonequilibrium statistical physics in a systematic way and contained essential concepts on statistical physics in terms of Greens functions with sufficient and rigorous details. In-Gee Kim thoroughly studied the lectures during one of his research projects but found that the unspecialized method used to present them in the form of a book reduced their readability. He st...
Applying Statistical Mechanics to pixel detectors
International Nuclear Information System (INIS)
Pindo, Massimiliano
2002-01-01
Pixel detectors, being made of a large number of active cells of the same kind, can be considered as significant sets to which Statistical Mechanics variables and methods can be applied. By properly redefining well known statistical parameters in order to let them match the ones that actually characterize pixel detectors, an analysis of the way they work can be performed in a totally new perspective. A deeper understanding of pixel detectors is attained, helping in the evaluation and comparison of their intrinsic characteristics and performance
Projection operator techniques in nonequilibrium statistical mechanics
International Nuclear Information System (INIS)
Grabert, H.
1982-01-01
This book is an introduction to the application of the projection operator technique to the statistical mechanics of irreversible processes. After a general introduction to the projection operator technique and statistical thermodynamics the Fokker-Planck and the master equation approach are described together with the response theory. Then, as applications the damped harmonic oscillator, simple fluids, and the spin relaxation are considered. (HSI)
Limiting processes in non-equilibrium classical statistical mechanics
International Nuclear Information System (INIS)
Jancel, R.
1983-01-01
After a recall of the basic principles of the statistical mechanics, the results of ergodic theory, the transient at the thermodynamic limit and his link with the transport theory near the equilibrium are analyzed. The fundamental problems put by the description of non-equilibrium macroscopic systems are investigated and the kinetic methods are stated. The problems of the non-equilibrium statistical mechanics are analyzed: irreversibility and coarse-graining, macroscopic variables and kinetic description, autonomous reduced descriptions, limit processes, BBGKY hierarchy, limit theorems [fr
Multiparticle quantum mechanics obeying fractional statistics
International Nuclear Information System (INIS)
Wu, Y.
1984-01-01
We obtain the rule governing many-body wave functions for particles obeying fractional statistics in two (space) dimensions. It generalizes and continuously interpolates the usual symmetrization and antisymmetrization. Quantum mechanics of more than two particles is discussed and some new features are found
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...
Bayesian approach to inverse statistical mechanics
Habeck, Michael
2014-05-01
Inverse statistical mechanics aims to determine particle interactions from ensemble properties. This article looks at this inverse problem from a Bayesian perspective and discusses several statistical estimators to solve it. In addition, a sequential Monte Carlo algorithm is proposed that draws the interaction parameters from their posterior probability distribution. The posterior probability involves an intractable partition function that is estimated along with the interactions. The method is illustrated for inverse problems of varying complexity, including the estimation of a temperature, the inverse Ising problem, maximum entropy fitting, and the reconstruction of molecular interaction potentials.
Statistical mechanics of two-dimensional and geophysical flows
International Nuclear Information System (INIS)
Bouchet, Freddy; Venaille, Antoine
2012-01-01
The theoretical study of the self-organization of two-dimensional and geophysical turbulent flows is addressed based on statistical mechanics methods. This review is a self-contained presentation of classical and recent works on this subject; from the statistical mechanics basis of the theory up to applications to Jupiter’s troposphere and ocean vortices and jets. Emphasize has been placed on examples with available analytical treatment in order to favor better understanding of the physics and dynamics. After a brief presentation of the 2D Euler and quasi-geostrophic equations, the specificity of two-dimensional and geophysical turbulence is emphasized. The equilibrium microcanonical measure is built from the Liouville theorem. Important statistical mechanics concepts (large deviations and mean field approach) and thermodynamic concepts (ensemble inequivalence and negative heat capacity) are briefly explained and described. On this theoretical basis, we predict the output of the long time evolution of complex turbulent flows as statistical equilibria. This is applied to make quantitative models of two-dimensional turbulence, the Great Red Spot and other Jovian vortices, ocean jets like the Gulf-Stream, and ocean vortices. A detailed comparison between these statistical equilibria and real flow observations is provided. We also present recent results for non-equilibrium situations, for the studies of either the relaxation towards equilibrium or non-equilibrium steady states. In this last case, forces and dissipation are in a statistical balance; fluxes of conserved quantity characterize the system and microcanonical or other equilibrium measures no longer describe the system.
Nonextensive statistical mechanics and high energy physics
Directory of Open Access Journals (Sweden)
Tsallis Constantino
2014-04-01
Full Text Available The use of the celebrated Boltzmann-Gibbs entropy and statistical mechanics is justified for ergodic-like systems. In contrast, complex systems typically require more powerful theories. We will provide a brief introduction to nonadditive entropies (characterized by indices like q, which, in the q → 1 limit, recovers the standard Boltzmann-Gibbs entropy and associated nonextensive statistical mechanics. We then present somerecent applications to systems such as high-energy collisions, black holes and others. In addition to that, we clarify and illustrate the neat distinction that exists between Lévy distributions and q-exponential ones, a point which occasionally causes some confusion in the literature, very particularly in the LHC literature
Direct quantum mechanical calculation of the F + H{sub 2} {yields} HF + H thermal rate constant
Energy Technology Data Exchange (ETDEWEB)
Moix, Marc [Computer Simulation and Modeling (COSMO) Lab, Parc Cientific de Barcelona, Josep Samitier 5, 08028 Barcelona (Spain); Institut de Quimica Teorica i Computacional de la UB (IQTCUB), Universitat de Barcelona (Spain); Huarte-Larranaga, Fermin [Computer Simulation and Modeling (COSMO) Lab, Parc Cientific de Barcelona, Josep Samitier 5, 08028 Barcelona (Spain); Institut de Quimica Teorica i Computacional de la UB (IQTCUB), Universitat de Barcelona (Spain)], E-mail: fhuarte@pcb.ub.es
2008-07-03
Accurate full-dimensional quantum mechanical thermal rate constant values have been calculated for the F+H{sub 2}{yields}HF+H reaction on the Stark-Werner ab initio potential energy surface. These calculations are based on a flux correlation functions and employ a rigorous statistical sampling scheme to account for the overall rotation and the MCTDH scheme for the wave packet propagation. Our results shed some light on discrepancies on the thermal rate found for previous flux correlation based calculations with respect to accurate reactive scattering results. The resonance pattern of the all-J cumulative reaction probability is analyzed in terms of the partial wave contributions.
The Dirac equation in classical statistical mechanics
International Nuclear Information System (INIS)
Ord, G.N.
2002-01-01
The Dirac equation, usually obtained by 'quantizing' a classical stochastic model is here obtained directly within classical statistical mechanics. The special underlying space-time geometry of the random walk replaces the missing analytic continuation, making the model 'self-quantizing'. This provides a new context for the Dirac equation, distinct from its usual context in relativistic quantum mechanics
Renyi statistics in equilibrium statistical mechanics
International Nuclear Information System (INIS)
Parvan, A.S.; Biro, T.S.
2010-01-01
The Renyi statistics in the canonical and microcanonical ensembles is examined both in general and in particular for the ideal gas. In the microcanonical ensemble the Renyi statistics is equivalent to the Boltzmann-Gibbs statistics. By the exact analytical results for the ideal gas, it is shown that in the canonical ensemble, taking the thermodynamic limit, the Renyi statistics is also equivalent to the Boltzmann-Gibbs statistics. Furthermore it satisfies the requirements of the equilibrium thermodynamics, i.e. the thermodynamical potential of the statistical ensemble is a homogeneous function of first degree of its extensive variables of state. We conclude that the Renyi statistics arrives at the same thermodynamical relations, as those stemming from the Boltzmann-Gibbs statistics in this limit.
Cellular automata and statistical mechanical models
International Nuclear Information System (INIS)
Rujan, P.
1987-01-01
The authors elaborate on the analogy between the transfer matrix of usual lattice models and the master equation describing the time development of cellular automata. Transient and stationary properties of probabilistic automata are linked to surface and bulk properties, respectively, of restricted statistical mechanical systems. It is demonstrated that methods of statistical physics can be successfully used to describe the dynamic and the stationary behavior of such automata. Some exact results are derived, including duality transformations, exact mappings, disorder, and linear solutions. Many examples are worked out in detail to demonstrate how to use statistical physics in order to construct cellular automata with desired properties. This approach is considered to be a first step toward the design of fully parallel, probabilistic systems whose computational abilities rely on the cooperative behavior of their components
Some calculations of the failure statistics of coated fuel particles
International Nuclear Information System (INIS)
Martin, D.G.; Hobbs, J.E.
1977-03-01
Statistical variations of coated fuel particle parameters were considered in stress model calculations and the resulting particle failure fraction versus burn-up evaluated. Variations in the following parameters were considered simultaneously: kernel diameter and porosity, thickness of the buffer, seal, silicon carbide and inner and outer pyrocarbon layers, which were all assumed to be normally distributed, and the silicon carbide fracture stress which was assumed to follow a Weibull distribution. Two methods, based respectively on random sampling and convolution of the variations were employed and applied to particles manufactured by Dragon Project and RFL Springfields. Convolution calculations proved the more satisfactory. In the present calculations variations in the silicon carbide fracture stress caused the greatest spread in burn-up for a given change in failure fraction; kernel porosity is the next most important parameter. (author)
Mathematical methods in quantum and statistical mechanics
International Nuclear Information System (INIS)
Fishman, L.
1977-01-01
The mathematical structure and closed-form solutions pertaining to several physical problems in quantum and statistical mechanics are examined in some detail. The J-matrix method, introduced previously for s-wave scattering and based upon well-established Hilbert Space theory and related generalized integral transformation techniques, is extended to treat the lth partial wave kinetic energy and Coulomb Hamiltonians within the context of square integrable (L 2 ), Laguerre (Slater), and oscillator (Gaussian) basis sets. The theory of relaxation in statistical mechanics within the context of the theory of linear integro-differential equations of the Master Equation type and their corresponding Markov processes is examined. Several topics of a mathematical nature concerning various computational aspects of the L 2 approach to quantum scattering theory are discussed
Introductory statistical mechanics for electron storage rings
International Nuclear Information System (INIS)
Jowett, J.M.
1986-07-01
These lectures introduce the beam dynamics of electron-positron storage rings with particular emphasis on the effects due to synchrotron radiation. They differ from most other introductions in their systematic use of the physical principles and mathematical techniques of the non-equilibrium statistical mechanics of fluctuating dynamical systems. A self-contained exposition of the necessary topics from this field is included. Throughout the development, a Hamiltonian description of the effects of the externally applied fields is maintained in order to preserve the links with other lectures on beam dynamics and to show clearly the extent to which electron dynamics in non-Hamiltonian. The statistical mechanical framework is extended to a discussion of the conceptual foundations of the treatment of collective effects through the Vlasov equation
Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations
DEFF Research Database (Denmark)
Hemmingsen, Lars Bo Stegeager; Madsen, D.E.; Esbensen, A.L.
2004-01-01
of the (gg, gt and tg) rotamers of methyl alpha-D-glucopyranoside and methyl alpha-D-galactopyranoside are (0.13, 0.00, 0.15) and (0.64, 0.00, 0.77) kcal/mol. respectively. The results of the quantum mechanical calculations are compared with the results of calculations using the 20 second...... for monosaccharide carbohydrate benchmark systems. Selected results are: (i) The interaction energy of the alpha-D-alucopyranose-H2O heterodimer is estimated to be 4.9 kcal/mol, using a composite method including terms at highly correlated (CCSD(T)) level. Most molecular mechanics force fields are in error...
Statistical algebraic approach to quantum mechanics
International Nuclear Information System (INIS)
Slavnov, D.A.
2001-01-01
The scheme for plotting the quantum theory with application of the statistical algebraic approach is proposed. The noncommutative algebra elements (observed ones) and nonlinear functionals on this algebra (physical state) are used as the primary constituents. The latter ones are associated with the single-unit measurement results. Certain physical state groups are proposed to consider as quantum states of the standard quantum mechanics. It is shown that the mathematical apparatus of the standard quantum mechanics may be reproduced in such a scheme in full volume [ru
Nonextensive statistical mechanics of ionic solutions
International Nuclear Information System (INIS)
Varela, L.M.; Carrete, J.; Munoz-Sola, R.; Rodriguez, J.R.; Gallego, J.
2007-01-01
Classical mean-field Poisson-Boltzmann theory of ionic solutions is revisited in the theoretical framework of nonextensive Tsallis statistics. The nonextensive equivalent of Poisson-Boltzmann equation is formulated revisiting the statistical mechanics of liquids and the Debye-Hueckel framework is shown to be valid for highly diluted solutions even under circumstances where nonextensive thermostatistics must be applied. The lowest order corrections associated to nonadditive effects are identified for both symmetric and asymmetric electrolytes and the behavior of the average electrostatic potential in a homogeneous system is analytically and numerically analyzed for various values of the complexity measurement nonextensive parameter q
Statistical mechanics view of quantum chromodynamics: Lattice gauge theory
International Nuclear Information System (INIS)
Kogut, J.B.
1984-01-01
Recent developments in lattice gauge theory are discussed from a statistial mechanics viewpoint. The basic physics problems of quantum chromodynamics (QCD) are reviewed for an audience of critical phenomena theorists. The idea of local gauge symmetry and color, the connection between statistical mechanics and field theory, asymptotic freedom and the continuum limit of lattice gauge theories, and the order parameters (confinement and chiral symmetry) of QCD are reviewed. Then recent developments in the field are discussed. These include the proof of confinement in the lattice theory, numerical evidence for confinement in the continuum limit of lattice gauge theory, and perturbative improvement programs for lattice actions. Next, we turn to the new challenges facing the subject. These include the need for a better understanding of the lattice Dirac equation and recent progress in the development of numerical methods for fermions (the pseudofermion stochastic algorithm and the microcanonical, molecular dynamics equation of motion approach). Finally, some of the applications of lattice gauge theory to QCD spectrum calculations and the thermodynamics of QCD will be discussed and a few remarks concerning future directions of the field will be made
Generalized Statistical Mechanics at the Onset of Chaos
Directory of Open Access Journals (Sweden)
Alberto Robledo
2013-11-01
Full Text Available Transitions to chaos in archetypal low-dimensional nonlinear maps offer real and precise model systems in which to assess proposed generalizations of statistical mechanics. The known association of chaotic dynamics with the structure of Boltzmann–Gibbs (BG statistical mechanics has suggested the potential verification of these generalizations at the onset of chaos, when the only Lyapunov exponent vanishes and ergodic and mixing properties cease to hold. There are three well-known routes to chaos in these deterministic dissipative systems, period-doubling, quasi-periodicity and intermittency, which provide the setting in which to explore the limit of validity of the standard BG structure. It has been shown that there is a rich and intricate behavior for both the dynamics within and towards the attractors at the onset of chaos and that these two kinds of properties are linked via generalized statistical-mechanical expressions. Amongst the topics presented are: (i permanently growing sensitivity fluctuations and their infinite family of generalized Pesin identities; (ii the emergence of statistical-mechanical structures in the dynamics along the routes to chaos; (iii dynamical hierarchies with modular organization; and (iv limit distributions of sums of deterministic variables. The occurrence of generalized entropy properties in condensed-matter physical systems is illustrated by considering critical fluctuations, localization transition and glass formation. We complete our presentation with the description of the manifestations of the dynamics at the transitions to chaos in various kinds of complex systems, such as, frequency and size rank distributions and complex network images of time series. We discuss the results.
Ha, Vu Thi Thanh; Hung, Vu Van; Hanh, Pham Thi Minh; Tuyen, Nguyen Viet; Hai, Tran Thi; Hieu, Ho Khac
2018-03-01
The thermodynamic and mechanical properties of III-V zinc-blende AlP, InP semiconductors and their alloys have been studied in detail from statistical moment method taking into account the anharmonicity effects of the lattice vibrations. The nearest neighbor distance, thermal expansion coefficient, bulk moduli, specific heats at the constant volume and constant pressure of the zincblende AlP, InP and AlyIn1-yP alloys are calculated as functions of the temperature. The statistical moment method calculations are performed by using the many-body Stillinger-Weber potential. The concentration dependences of the thermodynamic quantities of zinc-blende AlyIn1-yP crystals have also been discussed and compared with those of the experimental results. Our results are reasonable agreement with earlier density functional theory calculations and can provide useful qualitative information for future experiments. The moment method then can be developed extensively for studying the atomistic structure and thermodynamic properties of nanoscale materials as well.
Statistical-mechanical formulation of Lyapunov exponents
International Nuclear Information System (INIS)
Tanase-Nicola, Sorin; Kurchan, Jorge
2003-01-01
We show how the Lyapunov exponents of a dynamic system can, in general, be expressed in terms of the free energy of a (non-Hermitian) quantum many-body problem. This puts their study as a problem of statistical mechanics, whose intuitive concepts and techniques of approximation can hence be borrowed
International Nuclear Information System (INIS)
Ichinose, Shoichi
2010-01-01
A geometric approach to general quantum statistical systems (including the harmonic oscillator) is presented. It is applied to Casimir energy and the dissipative system with friction. We regard the (N+1)-dimensional Euclidean coordinate system (X i ,τ) as the quantum statistical system of N quantum (statistical) variables (X τ ) and one Euclidean time variable (t). Introducing paths (lines or hypersurfaces) in this space (X τ ,t), we adopt the path-integral method to quantize the mechanical system. This is a new view of (statistical) quantization of the mechanical system. The system Hamiltonian appears as the area. We show quantization is realized by the minimal area principle in the present geometric approach. When we take a line as the path, the path-integral expressions of the free energy are shown to be the ordinary ones (such as N harmonic oscillators) or their simple variation. When we take a hyper-surface as the path, the system Hamiltonian is given by the area of the hyper-surface which is defined as a closed-string configuration in the bulk space. In this case, the system becomes a O(N) non-linear model. We show the recently-proposed 5 dimensional Casimir energy (ArXiv:0801.3064,0812.1263) is valid. We apply this approach to the visco-elastic system, and present a new method using the path-integral for the calculation of the dissipative properties.
(ajst) statistical mechanics model for orientational
African Journals Online (AJOL)
Science and Engineering Series Vol. 6, No. 2, pp. 94 - 101. STATISTICAL MECHANICS MODEL FOR ORIENTATIONAL. MOTION OF TWO-DIMENSIONAL RIGID ROTATOR. Malo, J.O. ... there is no translational motion and that they are well separated so .... constant and I is the moment of inertia of a linear rotator. Thus, the ...
Nomogram for sample size calculation on a straightforward basis for the kappa statistic.
Hong, Hyunsook; Choi, Yunhee; Hahn, Seokyung; Park, Sue Kyung; Park, Byung-Joo
2014-09-01
Kappa is a widely used measure of agreement. However, it may not be straightforward in some situation such as sample size calculation due to the kappa paradox: high agreement but low kappa. Hence, it seems reasonable in sample size calculation that the level of agreement under a certain marginal prevalence is considered in terms of a simple proportion of agreement rather than a kappa value. Therefore, sample size formulae and nomograms using a simple proportion of agreement rather than a kappa under certain marginal prevalences are proposed. A sample size formula was derived using the kappa statistic under the common correlation model and goodness-of-fit statistic. The nomogram for the sample size formula was developed using SAS 9.3. The sample size formulae using a simple proportion of agreement instead of a kappa statistic and nomograms to eliminate the inconvenience of using a mathematical formula were produced. A nomogram for sample size calculation with a simple proportion of agreement should be useful in the planning stages when the focus of interest is on testing the hypothesis of interobserver agreement involving two raters and nominal outcome measures. Copyright © 2014 Elsevier Inc. All rights reserved.
Statistical mechanics of complex networks
Rubi, Miguel; Diaz-Guilera, Albert
2003-01-01
Networks can provide a useful model and graphic image useful for the description of a wide variety of web-like structures in the physical and man-made realms, e.g. protein networks, food webs and the Internet. The contributions gathered in the present volume provide both an introduction to, and an overview of, the multifaceted phenomenology of complex networks. Statistical Mechanics of Complex Networks also provides a state-of-the-art picture of current theoretical methods and approaches.
Science Academies' Refresher Course in Statistical Mechanics
Indian Academy of Sciences (India)
2018-02-27
Feb 27, 2018 ... Post Graduate and Research Department of Physics. Bishop Moore ... The Course will cover the basic and advanced topics of Statistical. Mechanics ... Courses of good standing for promotion, vide notification. F3-1/2009 ...
Budiyono, Agung; Rohrlich, Daniel
2017-11-03
Where does quantum mechanics part ways with classical mechanics? How does quantum randomness differ fundamentally from classical randomness? We cannot fully explain how the theories differ until we can derive them within a single axiomatic framework, allowing an unambiguous account of how one theory is the limit of the other. Here we derive non-relativistic quantum mechanics and classical statistical mechanics within a common framework. The common axioms include conservation of average energy and conservation of probability current. But two axioms distinguish quantum mechanics from classical statistical mechanics: an "ontic extension" defines a nonseparable (global) random variable that generates physical correlations, and an "epistemic restriction" constrains allowed phase space distributions. The ontic extension and epistemic restriction, with strength on the order of Planck's constant, imply quantum entanglement and uncertainty relations. This framework suggests that the wave function is epistemic, yet it does not provide an ontic dynamics for individual systems.
Exactly soluble problems in statistical mechanics
International Nuclear Information System (INIS)
Yang, C.N.
1983-01-01
In the last few years, a number of two-dimensional classical and one-dimensional quantum mechanical problems in statistical mechanics have been exactly solved. Although these problems range over models of diverse physical interest, their solutions were obtained using very similar mathematical methods. In these lectures, the main points of the methods are discussed. In this introductory lecture, an overall survey of all these problems without going into the detailed method of solution is given. In later lectures, they shall concentrate on one particular problem: the delta function interaction in one dimension, and go into the details of that problem
Principles of classical statistical mechanics: A perspective from the notion of complementarity
International Nuclear Information System (INIS)
Velazquez Abad, Luisberis
2012-01-01
Quantum mechanics and classical statistical mechanics are two physical theories that share several analogies in their mathematical apparatus and physical foundations. In particular, classical statistical mechanics is hallmarked by the complementarity between two descriptions that are unified in thermodynamics: (i) the parametrization of the system macrostate in terms of mechanical macroscopic observablesI=(I i ), and (ii) the dynamical description that explains the evolution of a system towards the thermodynamic equilibrium. As expected, such a complementarity is related to the uncertainty relations of classical statistical mechanics ΔI i Δη i ≥k. Here, k is the Boltzmann constant, η i =∂S(I|θ)/∂I i are the restituting generalized forces derived from the entropy S(I|θ) of a closed system, which is found in an equilibrium situation driven by certain control parameters θ=(θ α ). These arguments constitute the central ingredients of a reformulation of classical statistical mechanics from the notion of complementarity. In this new framework, Einstein postulate of classical fluctuation theory dp(I|θ)∼exp[S(I|θ)/k]dI appears as the correspondence principle between classical statistical mechanics and thermodynamics in the limit k→0, while the existence of uncertainty relations can be associated with the non-commuting character of certain operators. - Highlights: ► There exists a direct analogy between quantum and classical statistical mechanics. ► Statistical form of Le Chatellier principle leads to the uncertainty principle. ► Einstein postulate is simply the correspondence principle. ► Complementary quantities are associated with non-commuting operators.
Statistical mechanics for a system with imperfections: pt. 1
International Nuclear Information System (INIS)
Choh, S.T.; Kahng, W.H.; Um, C.I.
1982-01-01
Statistical mechanics is extended to treat a system where parts of the Hamiltonian are randomly varying. As the starting point of the theory, the statistical correlation among energy levels is neglected, allowing use of the central limit theorem of the probability theory. (Author)
Broek, P.L.C. van den; Egmond, J. van; Rijn, C.M. van; Takens, F.; Coenen, A.M.L.; Booij, L.H.D.J.
2005-01-01
This study assessed the feasibility of online calculation of the correlation integral (C(r)) aiming to apply C(r)-derived statistics. For real-time application it is important to reduce calculation time. It is shown how our method works for EEG time series. Methods: To achieve online calculation of
Electromagnetic design calculation of the control rod drive mechanism
International Nuclear Information System (INIS)
Zhu Qirong; Zhu Jingchang
1991-01-01
Electromagnetic design calculation of the step-by-step magnetic jacking control rod drive mechanism includes magnetic field force calculation and design calculation of magnetomotive force for three electromagnetic iron and their coilds. The basic principle and method of electromagnetic design calculation had been expounded to take the lift magnet and lift coil for example
Introduction to quantum statistical mechanics
Bogolyubov, N N
2010-01-01
Introduction to Quantum Statistical Mechanics (Second Edition) may be used as an advanced textbook by graduate students, even ambitious undergraduates in physics. It is also suitable for non experts in physics who wish to have an overview of some of the classic and fundamental quantum models in the subject. The explanation in the book is detailed enough to capture the interest of the reader, and complete enough to provide the necessary background material needed to dwell further into the subject and explore the research literature.
Quantum mechanics and field theory with fractional spin and statistics
International Nuclear Information System (INIS)
Forte, S.
1992-01-01
Planar systems admit quantum states that are neither bosons nor fermions, i.e., whose angular momentum is neither integer nor half-integer. After a discussion of some examples of familiar models in which fractional spin may arise, the relevant (nonrelativistic) quantum mechanics is developed from first principles. The appropriate generalization of statistics is also discussed. Some physical effects of fractional spin and statistics are worked out explicitly. The group theory underlying relativistic models with fractional spin and statistics is then introduced and applied to relativistic particle mechanics and field theory. Field-theoretical models in 2+1 dimensions are presented which admit solitons that carry fractional statistics, and are discussed in a semiclassical approach, in the functional integral approach, and in the canonical approach. Finally, fundamental field theories whose Fock states carry fractional spin and statistics are discussed
An introduction to statistical mechanics and thermodynamics
Swendsen, Robert H
2012-01-01
This text presents the two complementary aspects of thermal physics as an integrated theory of the properties of matter. Conceptual understanding is promoted by thorough development of basic concepts. In contrast to many texts, statistical mechanics, including discussion of the required probability theory, is presented first. This provides a statistical foundation for the concept of entropy, which is central to thermal physics. A unique feature of the book is the development ofentropy based on Boltzmann's 1877 definition; this avoids contradictions or ad hoc corrections found in other texts. D
Statistical mechanics of violent relaxation
International Nuclear Information System (INIS)
Shu, F.H.
1978-01-01
We reexamine the foundations of Lynden-Bell's statistical mechanical discussion of violent relaxation in collisionless stellar systems. We argue that Lynden-Bell's formulation in terms of a continuum description introduces unnecessary complications, and we consider a more conventional formulation in terms of particles. We then find the exclusion principle discovered by Lynden-Bell to be quantitatively important only at phase densities where two-body encounters are no longer negligible. Since the edynamical basis for the exclusion principle vanishes in such cases anyway, Lynden-Bell statistics always reduces in practice to Maxwell-Boltzmann statistics when applied to stellar systems. Lynden-Bell also found the equilibrium distribution function generally to be a sum of Maxwellians with velocity dispersions dependent on the phase density at star formation. We show that this difficulty vanishes in the particulate description for an encounterless stellar system as long as stars of different masses are initially well mixed in phase space. Our methods also demonstrate the equivalence between Gibbs's formalism which uses the microcanonical ensemble and Boltzmann's formalism which uses a coarse-grained continuum description. In addition, we clarify the concept of irreversible behavior on a macroscopic scale for an encounterless stellar system. Finally, we comment on the use of unusual macroscopic constraints to simulate the effects of incomplete relaxation
The road to Maxwell's demon conceptual foundations of statistical mechanics
Hemmo, Meir
2012-01-01
Time asymmetric phenomena are successfully predicted by statistical mechanics. Yet the foundations of this theory are surprisingly shaky. Its explanation for the ease of mixing milk with coffee is incomplete, and even implies that un-mixing them should be just as easy. In this book the authors develop a new conceptual foundation for statistical mechanics that addresses this difficulty. Explaining the notions of macrostates, probability, measurement, memory, and the arrow of time in statistical mechanics, they reach the startling conclusion that Maxwell's Demon, the famous perpetuum mobile, is consistent with the fundamental physical laws. Mathematical treatments are avoided where possible, and instead the authors use novel diagrams to illustrate the text. This is a fascinating book for graduate students and researchers interested in the foundations and philosophy of physics.
Many-body problem in quantum mechanics and quantum statistical mechanics
International Nuclear Information System (INIS)
Lee, T.D.; Yang, C.N.
1983-01-01
This is a progress report on some work concerning the quantum mechanical calculation of the fugacity coefficients b/sub l/ (which correspond to the classical cluster integrals) of a Bose, a Fermi, and a Boltzmann gas at low temperatures. A binary collision expansion method is developed which allows for the systematic calculation of b/sub l/ as expansions in powers of a/λ, where a represents the parameters of the dimensions of length that characterize the low-energy two-body collision and λ is the thermal wavelength. To any power of (a/λ) the calculation of any specific b/sub l/ is reduced to a finite number of quadratures. The method, therefore, is the low-temperature counterpart of the high-temperature expansion of b/sub l/
Statistical mechanics of cellular automata
International Nuclear Information System (INIS)
Wolfram, S.
1983-01-01
Cellular automata are used as simple mathematical models to investigate self-organization in statistical mechanics. A detailed analysis is given of ''elementary'' cellular automata consisting of a sequence of sites with values 0 or 1 on a line, with each site evolving deterministically in discrete time steps according to p definite rules involving the values of its nearest neighbors. With simple initial configurations, the cellular automata either tend to homogeneous states, or generate self-similar patterns with fractal dimensions approx. =1.59 or approx. =1.69. With ''random'' initial configurations, the irreversible character of the cellular automaton evolution leads to several self-organization phenomena. Statistical properties of the structures generated are found to lie in two universality classes, independent of the details of the initial state or the cellular automaton rules. More complicated cellular automata are briefly considered, and connections with dynamical systems theory and the formal theory of computation are discussed
Statistical mechanics of systems of unbounded spins
Energy Technology Data Exchange (ETDEWEB)
Lebowitz, J L [Yeshiva Univ., New York (USA). Belfer Graduate School of Science; Presutti, E [L' Aquila Univ. (Italy). Istituto di Matematica
1976-11-01
We develop the statistical mechanics of unbounded n-component spin systems interacting via potentials which are superstable and strongly tempered. The uniqueness of the equilibrium state is then proven for one component ferromagnetic spins whose free energy is differentiable with respect to the magnetic field.
Fluctuations of physical values in statistical mechanics
International Nuclear Information System (INIS)
Zaripov, R.G.
1999-01-01
The new matrix inequalities for the boundary of measurement accuracy of physical values in the ensemble of quantum systems were obtained. The multidimensional thermodynamical parameter measurement is estimated. The matrix inequalities obtained are quantum analogs of the Cramer-Rao information inequalities in mathematical statistics. The quantity of information in quantum mechanical measurement, connected with the boundaries of jointly measurable values in one macroscopic experiment was determined. The lower boundary of the variance of estimation of multidimensional quantum mechanical parameter was found. (author)
Fundamental link between system theory and statistical mechanics
International Nuclear Information System (INIS)
Atmanspacher, H.; Scheingraber, H.
1987-01-01
A fundamental link between system theory and statistical mechanics has been found to be established by the Kolmogorov entropy. By this quantity the temporal evolution of dynamical systems can be classified into regular, chaotic, and stochastic processes. Since K represents a measure for the internal information creation rate of dynamical systems, it provides an approach to irreversibility. The formal relationship to statistical mechanics is derived by means of an operator formalism originally introduced by Prigogine. For a Liouville operator L and an information operator M tilde acting on a distribution in phase space, it is shown that i[L, M tilde] = KI (I = identity operator). As a first consequence of this equivalence, a relation is obtained between the chaotic correlation time of a system and Prigogine's concept of a finite duration of presence. Finally, the existence of chaos in quantum systems is discussed with respect to the existence of a quantum mechanical time operator
Infinite Random Graphs as Statistical Mechanical Models
DEFF Research Database (Denmark)
Durhuus, Bergfinnur Jøgvan; Napolitano, George Maria
2011-01-01
We discuss two examples of infinite random graphs obtained as limits of finite statistical mechanical systems: a model of two-dimensional dis-cretized quantum gravity defined in terms of causal triangulated surfaces, and the Ising model on generic random trees. For the former model we describe a ...
Statistical mechanics and the physics of fluids
Tosi, Mario
This volume collects the lecture notes of a course on statistical mechanics, held at Scuola Normale Superiore di Pisa for third-to-fifth year students in physics and chemistry. Three main themes are covered in the book. The first part gives a compact presentation of the foundations of statistical mechanics and their connections with thermodynamics. Applications to ideal gases of material particles and of excitation quanta are followed by a brief introduction to a real classical gas and to a weakly coupled classical plasma, and by a broad overview on the three states of matter.The second part is devoted to fluctuations around equilibrium and their correlations. Coverage of liquid structure and critical phenomena is followed by a discussion of irreversible processes as exemplified by diffusive motions and by the dynamics of density and heat fluctuations. Finally, the third part is an introduction to some advanced themes: supercooling and the glassy state, non-Newtonian fluids including polymers and liquid cryst...
On the statistical-mechanical meaning of the Bousso bound
International Nuclear Information System (INIS)
Pesci, Alessandro
2008-01-01
The Bousso entropy bound, in its generalized form, is investigated for the case of perfect fluids at local thermodynamic equilibrium and evidence is found that the bound is satisfied if and only if a certain local thermodynamic property holds, emerging when the attempt is made to apply the bound to thin layers of matter. This property consists of the existence of an ultimate lower limit l* to the thickness of the slices for which a statistical-mechanical description is viable, depending l* on the thermodynamical variables which define the state of the system locally. This limiting scale, found to be in general much larger than the Planck scale (so that no Planck scale physics must be necessarily invoked to justify it), appears not related to gravity and this suggests that the generalized entropy bound is likely to be rooted on conventional flat-spacetime statistical mechanics, with the maximum admitted entropy being however actually determined also by gravity. Some examples of ideal fluids are considered in order to identify the mechanisms which can set a lower limit to the statistical-mechanical description and these systems are found to respect the lower limiting scale l*. The photon gas, in particular, appears to seemingly saturate this limiting scale and the consequence is drawn that for systems consisting of a single slice of a photon gas with thickness l*, the generalized Bousso bound is saturated. It is argued that this seems to open the way to a peculiar understanding of black hole entropy: if an entropy can meaningfully (i.e. with a second law) be assigned to a black hole, the value A/4 for it (where A is the area of the black hole) is required simply by (conventional) statistical mechanics coupled to general relativity
Bovier, Anton
2006-06-01
Our mathematical understanding of the statistical mechanics of disordered systems is going through a period of stunning progress. This self-contained book is a graduate-level introduction for mathematicians and for physicists interested in the mathematical foundations of the field, and can be used as a textbook for a two-semester course on mathematical statistical mechanics. It assumes only basic knowledge of classical physics and, on the mathematics side, a good working knowledge of graduate-level probability theory. The book starts with a concise introduction to statistical mechanics, proceeds to disordered lattice spin systems, and concludes with a presentation of the latest developments in the mathematical understanding of mean-field spin glass models. In particular, recent progress towards a rigorous understanding of the replica symmetry-breaking solutions of the Sherrington-Kirkpatrick spin glass models, due to Guerra, Aizenman-Sims-Starr and Talagrand, is reviewed in some detail. Comprehensive introduction to an active and fascinating area of research Clear exposition that builds to the state of the art in the mathematics of spin glasses Written by a well-known and active researcher in the field
Statistical mechanics and the foundations of thermodynamics
International Nuclear Information System (INIS)
Loef, A.M.
1979-01-01
An introduction to classical statistical mechanics and its relation to thermodynamics is presented. Emphasis is put on getting a detailed and logical presentation of the foundations of thermodynamics based on the maximum entropy principles which govern the values taken by macroscopic variables according to the laws of large numbers
Statistical fracture mechanics approach to the strength of brittle rock
International Nuclear Information System (INIS)
Ratigan, J.L.
1981-06-01
Statistical fracture mechanics concepts used in the past for rock are critically reviewed and modifications are proposed which are warranted by (1) increased understanding of fracture provided by modern fracture mechanics and (2) laboratory test data both from the literature and from this research. Over 600 direct and indirect tension tests have been performed on three different rock types; Stripa Granite, Sierra White Granite and Carrara Marble. In several instances assumptions which are common in the literature were found to be invalid. A three parameter statistical fracture mechanics model with Mode I critical strain energy release rate as the variant is presented. Methodologies for evaluating the parameters in this model as well as the more commonly employed two parameter models are discussed. The experimental results and analysis of this research indicate that surfacially distributed flaws, rather than volumetrically distributed flaws are responsible for rupture in many testing situations. For several of the rock types tested, anisotropy (both in apparent tensile strength and size effect) precludes the use of contemporary statistical fracture mechanics models
Stability and equilibrium in quantum statistical mechanics
International Nuclear Information System (INIS)
Kastler, Daniel.
1975-01-01
A derivation of the Gibbs Ansatz, base of the equilibrium statistical mechanics is provided from a stability requirements, in technical connection with the harmonic analysis of non-commutative dynamical systems. By the same token a relation is established between stability and the positivity of Hamiltonian in the zero temperature case [fr
Mechanical Calculations on U-Mo Dispersion fuel plates with MAIA
International Nuclear Information System (INIS)
Marelle, V.; Huet, F.; Lemoine, P.
2005-01-01
CEA has developed a 2D thermo-mechanical code, called MAIA, for modelling the behaviour of U-Mo dispersion fuel. MAIA uses a finite element method for the resolution of the thermal and mechanical problems. Physical models, issued of the DOE-ANL code PLATE, evaluate the fission products swelling and the volume fraction of the interaction between U-Mo and Al. They allow establishing strains in the meat imposed as loading for the mechanical calculation. MAIA has been validated on the irradiations IRIS 1 and RERTR-3 and a rather good agreement is obtained with post irradiation examinations. MAIA is used to calculate the last irradiation of the French UMo group, IRIS 2. MAIA predicts a maximum temperature of 112 deg. C and meat swelling of 16%. Mechanical calculations are finally performed to evaluate the sensitivity to some mechanical hypotheses such as constitutive laws and the way the meat swelling is applied. (author)
Calculating the C operator in PT-symmetric quantum mechanics
International Nuclear Information System (INIS)
Bender, C.M.
2004-01-01
It has recently been shown that a non-Hermitian Hamiltonian H possessing an unbroken PT-symmetry (i) has a real spectrum that is bounded below, and (ii) defines a unitary theory of quantum mechanics with positive norm. The proof of unitarity requires a linear operator C, which was originally defined as a sum over the eigenfunctions of H. However, using this definition it is cumbersome to calculate C in quantum mechanics and impossible in quantum field theory. An alternative method is devised here for calculating C directly in terms of the operator dynamical variables of the quantum theory. This new method is general and applies to a variety of quantum mechanical systems having several degrees of freedom. More importantly, this method can be used to calculate the C operator in quantum field theory. The C operator is a new time-independent observable in PT-symmetric quantum field theory. (author)
Improta, Roberto; Vitagliano, Luigi; Esposito, Luciana
2015-11-01
The elucidation of the mutual influence between peptide bond geometry and local conformation has important implications for protein structure refinement, validation, and prediction. To gain insights into the structural determinants and the energetic contributions associated with protein/peptide backbone plasticity, we here report an extensive analysis of the variability of the peptide bond angles by combining statistical analyses of protein structures and quantum mechanics calculations on small model peptide systems. Our analyses demonstrate that all the backbone bond angles strongly depend on the peptide conformation and unveil the existence of regular trends as function of ψ and/or φ. The excellent agreement of the quantum mechanics calculations with the statistical surveys of protein structures validates the computational scheme here employed and demonstrates that the valence geometry of protein/peptide backbone is primarily dictated by local interactions. Notably, for the first time we show that the position of the H(α) hydrogen atom, which is an important parameter in NMR structural studies, is also dependent on the local conformation. Most of the trends observed may be satisfactorily explained by invoking steric repulsive interactions; in some specific cases the valence bond variability is also influenced by hydrogen-bond like interactions. Moreover, we can provide a reliable estimate of the energies involved in the interplay between geometry and conformations. © 2015 Wiley Periodicals, Inc.
Statistical mechanics of budget-constrained auctions
Altarelli, F.; Braunstein, A.; Realpe-Gomez, J.; Zecchina, R.
2009-01-01
Finding the optimal assignment in budget-constrained auctions is a combinatorial optimization problem with many important applications, a notable example being the sale of advertisement space by search engines (in this context the problem is often referred to as the off-line AdWords problem). Based on the cavity method of statistical mechanics, we introduce a message passing algorithm that is capable of solving efficiently random instances of the problem extracted from a natural distribution,...
Mechanical calculation of heat exchangers
International Nuclear Information System (INIS)
Osweiller, Francis.
1977-01-01
Many heat exchangers are still being dimensioned at the present time by means of the American TEMA code (Tubular Exchanger Manufacturers Association). The basic formula of this code often gives rise to significant tubular plate thicknesses which, apart from the cost of materials, involve significant machining. Some constructors have brought into use calculation methods that are more analytic so as to take into better consideration the mechanical phenomena which come into play in a heat exchanger. After a brief analysis of these methods it is shown, how the original TEMA formulations have changed to reach the present version and how this code has incorporated Gardner's results for treating exchangers with two fixed heads. A formal and numerical comparison is then made of the analytical and TEMA methods by attempting to highlight a code based on these methods or a computer calculation programme in relation to the TEMA code [fr
Ingber, Lester; Nunez, Paul L
2011-02-01
The dynamic behavior of scalp potentials (EEG) is apparently due to some combination of global and local processes with important top-down and bottom-up interactions across spatial scales. In treating global mechanisms, we stress the importance of myelinated axon propagation delays and periodic boundary conditions in the cortical-white matter system, which is topologically close to a spherical shell. By contrast, the proposed local mechanisms are multiscale interactions between cortical columns via short-ranged non-myelinated fibers. A mechanical model consisting of a stretched string with attached nonlinear springs demonstrates the general idea. The string produces standing waves analogous to large-scale coherent EEG observed in some brain states. The attached springs are analogous to the smaller (mesoscopic) scale columnar dynamics. Generally, we expect string displacement and EEG at all scales to result from both global and local phenomena. A statistical mechanics of neocortical interactions (SMNI) calculates oscillatory behavior consistent with typical EEG, within columns, between neighboring columns via short-ranged non-myelinated fibers, across cortical regions via myelinated fibers, and also derives a string equation consistent with the global EEG model. Copyright © 2010 Elsevier Inc. All rights reserved.
Statistical mechanics of the vertex-cover problem
Hartmann, Alexander K.; Weigt, Martin
2003-10-01
We review recent progress in the study of the vertex-cover problem (VC). The VC belongs to the class of NP-complete graph theoretical problems, which plays a central role in theoretical computer science. On ensembles of random graphs, VC exhibits a coverable-uncoverable phase transition. Very close to this transition, depending on the solution algorithm, easy-hard transitions in the typical running time of the algorithms occur. We explain a statistical mechanics approach, which works by mapping the VC to a hard-core lattice gas, and then applying techniques such as the replica trick or the cavity approach. Using these methods, the phase diagram of the VC could be obtained exactly for connectivities c e, the solution of the VC exhibits full replica symmetry breaking. The statistical mechanics approach can also be used to study analytically the typical running time of simple complete and incomplete algorithms for the VC. Finally, we describe recent results for the VC when studied on other ensembles of finite- and infinite-dimensional graphs.
Statistical mechanics of the vertex-cover problem
International Nuclear Information System (INIS)
Hartmann, Alexander K; Weigt, Martin
2003-01-01
We review recent progress in the study of the vertex-cover problem (VC). The VC belongs to the class of NP-complete graph theoretical problems, which plays a central role in theoretical computer science. On ensembles of random graphs, VC exhibits a coverable-uncoverable phase transition. Very close to this transition, depending on the solution algorithm, easy-hard transitions in the typical running time of the algorithms occur. We explain a statistical mechanics approach, which works by mapping the VC to a hard-core lattice gas, and then applying techniques such as the replica trick or the cavity approach. Using these methods, the phase diagram of the VC could be obtained exactly for connectivities c e, the solution of the VC exhibits full replica symmetry breaking. The statistical mechanics approach can also be used to study analytically the typical running time of simple complete and incomplete algorithms for the VC. Finally, we describe recent results for the VC when studied on other ensembles of finite- and infinite-dimensional graphs
Statistical Mechanics and Black Hole Thermodynamics
Carlip, Steven
1997-01-01
Black holes are thermodynamic objects, but despite recent progress, the ultimate statistical mechanical origin of black hole temperature and entropy remains mysterious. Here I summarize an approach in which the entropy is viewed as arising from ``would-be pure gauge'' degrees of freedom that become dynamical at the horizon. For the (2+1)-dimensional black hole, these degrees of freedom can be counted, and yield the correct Bekenstein-Hawking entropy; the corresponding problem in 3+1 dimension...
van den Broek, PLC; van Egmond, J; van Rijn, CM; Takens, F; Coenen, AML; Booij, LHDJ
2005-01-01
Background: This study assessed the feasibility of online calculation of the correlation integral (C(r)) aiming to apply C(r)derived statistics. For real-time application it is important to reduce calculation time. It is shown how our method works for EEG time series. Methods: To achieve online
Mathematics of statistical mechanics and the chaos theory
International Nuclear Information System (INIS)
Llave, R. de la; Haro, A.
2000-01-01
Statistical mechanics requires a language that unifies probabilistic and deterministic description of physical systems. We describe briefly some of the mathematical ideas needed for this unification. These ideas have also proved important in the study of chaotic systems. (Author) 17 refs
Calculations in fundamental physics mechanics and heat
Heddle, T
2013-01-01
Calculations in Fundamental Physics, Volume I: Mechanics and Heat focuses on the mechanisms of heat. The manuscript first discusses motion, including parabolic, angular, and rectilinear motions, relative velocity, acceleration of gravity, and non-uniform acceleration. The book then discusses combinations of forces, such as polygons and resolution, friction, center of gravity, shearing force, and bending moment. The text looks at force and acceleration, energy and power, and machines. Considerations include momentum, horizontal or vertical motion, work and energy, pulley systems, gears and chai
Brief introduction to Lie-admissible formulations in statistical mechanics
International Nuclear Information System (INIS)
Fronteau, J.
1981-01-01
The present article is a summary of the essential ideas and results published in previous articles, the aim here being to describe the situation in a schematic way for the benefit of non-specialists. The non-truncated Liouville theorem and equation, natural introduction of Lie-admissible formulations into statistical mechanics, the notion of a statistical quasi-particle, and transition towards the notion of fine thermodynamics are discussed
Statistical mechanics of polymer networks of any topology
International Nuclear Information System (INIS)
Duplantier, B.
1989-01-01
The statistical mechanics is considered of any polymer network with a prescribed topology, in dimension d, which was introduced previously. The basic direct renormalization theory of the associated continuum model is established. It has a very simple multiplicative structure in terms of the partition functions of the star polymers constituting the vertices of the network. A calculation is made to O(ε 2 ), where d = 4 -ε, of the basic critical dimensions σ L associated with any L=leg vertex (L ≥ 1). From this infinite series of critical exponents, any topology-dependent critical exponent can be derived. This is applied to the configuration exponent γ G of any network G to O(ε 2 ), including L-leg star polymers. The infinite sets of contact critical exponents θ between multiple points of polymers or between the cores of several star polymers are also deduced. As a particular case, the three exponents θ 0 , θ 1 , θ 2 calculated by des Cloizeaux by field-theoretic methods are recovered. The limiting exact logarithmic laws are derived at the upper critical dimension d = 4. The results are generalized to the series of topological exponents of polymer networks near a surface and of tricritical polymers at the Θ-point. Intersection properties of networks of random walks can be studied similarly. The above factorization theory of the partition function of any polymer network over its constituting L-vertices also applies to two dimensions, where it can be related to conformal invariance. The basic critical exponents σ L and thus any topological polymer exponents are then exactly known. Principal results published elsewhere are recalled
EMPIRE-II statistical model code for nuclear reaction calculations
Energy Technology Data Exchange (ETDEWEB)
Herman, M [International Atomic Energy Agency, Vienna (Austria)
2001-12-15
EMPIRE II is a nuclear reaction code, comprising various nuclear models, and designed for calculations in the broad range of energies and incident particles. A projectile can be any nucleon or Heavy Ion. The energy range starts just above the resonance region, in the case of neutron projectile, and extends up to few hundreds of MeV for Heavy Ion induced reactions. The code accounts for the major nuclear reaction mechanisms, such as optical model (SCATB), Multistep Direct (ORION + TRISTAN), NVWY Multistep Compound, and the full featured Hauser-Feshbach model. Heavy Ion fusion cross section can be calculated within the simplified coupled channels approach (CCFUS). A comprehensive library of input parameters covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers (BARFIT), moments of inertia (MOMFIT), and {gamma}-ray strength functions. Effects of the dynamic deformation of a fast rotating nucleus can be taken into account in the calculations. The results can be converted into the ENDF-VI format using the accompanying code EMPEND. The package contains the full EXFOR library of experimental data. Relevant EXFOR entries are automatically retrieved during the calculations. Plots comparing experimental results with the calculated ones can be produced using X4TOC4 and PLOTC4 codes linked to the rest of the system through bash-shell (UNIX) scripts. The graphic user interface written in Tcl/Tk is provided. (author)
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...
Program realization of mathematical model of kinetostatical calculation of flat lever mechanisms
Directory of Open Access Journals (Sweden)
M. A. Vasechkin
2016-01-01
Full Text Available Global computerization determined the dominant position of the analytical methods for the study of mechanisms. As a result, kinetostatics analysis of mechanisms using software packages is an important part of scientific and practical activities of engineers and designers. Therefore, software implementation of mathematical models kinetostatical calculating mechanisms is of practical interest. The mathematical model obtained in [1]. In the language of Turbo Pascal developed a computer procedure that calculates the forces in kinematic pairs in groups Assur (GA and a balancing force at the primary level. Before use appropriate computational procedures it is necessary to know all external forces and moments acting on the GA and to determine the inertial forces and moments of inertia forces. The process of calculations and constructions of the provisions of the mechanism can be summarized as follows. Organized cycle in which to calculate the position of an initial link of the mechanism. Calculate the position of the remaining links of the mechanism by referring to relevant procedures module DIADA in GA [2,3]. Using the graphics mode of the computer displaying on the display the position of the mechanism. The computed inertial forces and moments of inertia forces. Turning to the corresponding procedures of the module, calculated all the forces in kinematic pairs and the balancing force at the primary level. In each kinematic pair build forces and their direction with the help of simple graphical procedures. The magnitude of these forces and their direction are displayed in a special window with text mode. This work contains listings of the test programs MyTеst, is an example of using computing capabilities of the developed module. As a check on the calculation procedures of module in the program is reproduced an example of calculating the balancing forces according to the method of Zhukovsky (Zhukovsky lever.
Statistical Mechanics of Turbulent Dynamos
Shebalin, John V.
2014-01-01
Incompressible magnetohydrodynamic (MHD) turbulence and magnetic dynamos, which occur in magnetofluids with large fluid and magnetic Reynolds numbers, will be discussed. When Reynolds numbers are large and energy decays slowly, the distribution of energy with respect to length scale becomes quasi-stationary and MHD turbulence can be described statistically. In the limit of infinite Reynolds numbers, viscosity and resistivity become zero and if these values are used in the MHD equations ab initio, a model system called ideal MHD turbulence results. This model system is typically confined in simple geometries with some form of homogeneous boundary conditions, allowing for velocity and magnetic field to be represented by orthogonal function expansions. One advantage to this is that the coefficients of the expansions form a set of nonlinearly interacting variables whose behavior can be described by equilibrium statistical mechanics, i.e., by a canonical ensemble theory based on the global invariants (energy, cross helicity and magnetic helicity) of ideal MHD turbulence. Another advantage is that truncated expansions provide a finite dynamical system whose time evolution can be numerically simulated to test the predictions of the associated statistical mechanics. If ensemble predictions are the same as time averages, then the system is said to be ergodic; if not, the system is nonergodic. Although it had been implicitly assumed in the early days of ideal MHD statistical theory development that these finite dynamical systems were ergodic, numerical simulations provided sufficient evidence that they were, in fact, nonergodic. Specifically, while canonical ensemble theory predicted that expansion coefficients would be (i) zero-mean random variables with (ii) energy that decreased with length scale, it was found that although (ii) was correct, (i) was not and the expected ergodicity was broken. The exact cause of this broken ergodicity was explained, after much
International Nuclear Information System (INIS)
Oylumoglu, G.
2005-01-01
In this study variation of additional enthalpy with respect to pH has been investigated by the statistical mechanical methods.. To bring up the additional effect, the partition function of the proteins are calculated by single protein molecule approximation. From the partition function, free energies of the proteins are obtained and by this way additional free energy has been used in the calculation of the terms in the thermodynamical quantity. Additional enthalpy H D has been obtained by taking effective electric field E and constant dipole moment M as thermodynamical variables and using Maxwell Equations. In the presented semi phenomenological theory, necessary data are taken from the experimental study of P.L. Privalov. The variation in the additional enthalpy H D has been investigated in the pH interval of 1-5 and the results of the calculations are discussed for Lysozyme
Statistical mechanics of program systems
International Nuclear Information System (INIS)
Neirotti, Juan P; Caticha, Nestor
2006-01-01
We discuss the collective behaviour of a set of operators and variables that constitute a program and the emergence of meaningful computational properties in the language of statistical mechanics. This is done by appropriately modifying available Monte Carlo methods to deal with hierarchical structures. The study suggests, in analogy with simulated annealing, a method to automatically design programs. Reasonable solutions can be found, at low temperatures, when the method is applied to simple toy problems such as finding an algorithm that determines the roots of a function or one that makes a nonlinear regression. Peaks in the specific heat are interpreted as signalling phase transitions which separate regions where different algorithmic strategies are used to solve the problem
Metastability in Field Theory and Statistical Mechanics
International Nuclear Information System (INIS)
Carvalho, C.A. de.
1984-01-01
After a phase transition analysis which can occur in the framework of a scalar field theory, at finite temperature and in presence of a external field, possibles metastable situations are studied and also how is their relationship with the transitions. In both cases it is used a semiclassical approximation to the theory which, in Statistical Mechanics, corresponds to the droplet-bubble model. (L.C.) [pt
The statistical mechanics of learning a rule
International Nuclear Information System (INIS)
Watkin, T.L.H.; Rau, A.; Biehl, M.
1993-01-01
A summary is presented of the statistical mechanical theory of learning a rule with a neural network, a rapidly advancing area which is closely related to other inverse problems frequently encountered by physicists. By emphasizing the relationship between neural networks and strongly interacting physical systems, such as spin glasses, the authors show how learning theory has provided a workshop in which to develop new, exact analytical techniques
Principles of thermodynamics and statistical mechanics
Lawden, D F
2005-01-01
A thorough exploration of the universal principles of thermodynamics and statistical mechanics, this volume explains the applications of these essential rules to a multitude of situations arising in physics and engineering. It develops their use in a variety of circumstances-including those involving gases, crystals, and magnets-in order to illustrate general methods of analysis and to provide readers with all the necessary background to continue in greater depth with specific topics.Author D. F. Lawden has considerable experience in teaching this subject to university students of varied abili
The statistical mechanics of vortex-acoustic ion wave turbulence
International Nuclear Information System (INIS)
Giles, M.J.
1980-01-01
The equilibrium statistical mechanics of electrostatic ion wave turbulence is studied within the framework of a continuum ion flow with adiabatic electrons. The wave field consists in general of two components, namely ion-acoustic and ion vortex modes. It is shown that the latter can significantly affect the equilibria on account of their ability both to emit and to scatter ion sound. Exact equilibria for the vortex-acoustic wave field are given in terms of a canonical distribution and the correlation functions are expressed in terms of a generating functional. Detailed calculations are carried out for the case in which the dominant coupling is an indirect interaction of the vortex modes mediated by the sound field. An equation for the spectrum of the vortex modes is obtained for this case, which is shown to possess a simple exact solution. This solution shows that the spectrum of fluctuations changes considerably as the total energy increases. Condensed vortex states could occur in the plasma sheet of the earth's magnetosphere and it is shown that the predicted ratio of the mean ion energy to the mean electron energy is consistent with the trend of observed values. (author)
Braid group, knot theory and statistical mechanics II
Yang Chen Ning
1994-01-01
The present volume is an updated version of the book edited by C N Yang and M L Ge on the topics of braid groups and knot theory, which are related to statistical mechanics. This book is based on the 1989 volume but has new material included and new contributors.
Statistical Mechanics of Turbulent Flows
International Nuclear Information System (INIS)
Cambon, C
2004-01-01
This is a handbook for a computational approach to reacting flows, including background material on statistical mechanics. In this sense, the title is somewhat misleading with respect to other books dedicated to the statistical theory of turbulence (e.g. Monin and Yaglom). In the present book, emphasis is placed on modelling (engineering closures) for computational fluid dynamics. The probabilistic (pdf) approach is applied to the local scalar field, motivated first by the nonlinearity of chemical source terms which appear in the transport equations of reacting species. The probabilistic and stochastic approaches are also used for the velocity field and particle position; nevertheless they are essentially limited to Lagrangian models for a local vector, with only single-point statistics, as for the scalar. Accordingly, conventional techniques, such as single-point closures for RANS (Reynolds-averaged Navier-Stokes) and subgrid-scale models for LES (large-eddy simulations), are described and in some cases reformulated using underlying Langevin models and filtered pdfs. Even if the theoretical approach to turbulence is not discussed in general, the essentials of probabilistic and stochastic-processes methods are described, with a useful reminder concerning statistics at the molecular level. The book comprises 7 chapters. Chapter 1 briefly states the goals and contents, with a very clear synoptic scheme on page 2. Chapter 2 presents definitions and examples of pdfs and related statistical moments. Chapter 3 deals with stochastic processes, pdf transport equations, from Kramer-Moyal to Fokker-Planck (for Markov processes), and moments equations. Stochastic differential equations are introduced and their relationship to pdfs described. This chapter ends with a discussion of stochastic modelling. The equations of fluid mechanics and thermodynamics are addressed in chapter 4. Classical conservation equations (mass, velocity, internal energy) are derived from their
Statistical mechanics for a class of quantum statistics
International Nuclear Information System (INIS)
Isakov, S.B.
1994-01-01
Generalized statistical distributions for identical particles are introduced for the case where filling a single-particle quantum state by particles depends on filling states of different momenta. The system of one-dimensional bosons with a two-body potential that can be solved by means of the thermodynamic Bethe ansatz is shown to be equivalent thermodynamically to a system of free particles obeying statistical distributions of the above class. The quantum statistics arising in this way are completely determined by the two-particle scattering phases of the corresponding interacting systems. An equation determining the statistical distributions for these statistics is derived
An Introduction to Thermodynamics and Statistical Mechanics - 2nd Edition
Stowe, Keith
2003-03-01
This introductory textbook for standard undergraduate courses in thermodynamics has been completely rewritten. Starting with an overview of important quantum behaviours, the book teaches students how to calculate probabilities, in order to provide a firm foundation for later chapters. It introduces the ideas of classical thermodynamics and explores them both in general and as they are applied to specific processes and interactions. The remainder of the book deals with statistical mechanics - the study of small systems interacting with huge reservoirs. The changes to this second edition have been made after more than 10 years classroom testing and student feedback. Each topic ends with a boxed summary of ideas and results, and every chapter contains numerous homework problems, covering a broad range of difficulties. Answers are given to odd numbered problems, and solutions to even problems are available to instructors at www.cambridge.org/9780521865579. The entire book has been re-written and now covers more topics It has a greater number of homework problems which range in difficulty from warm-ups to challenges It is concise and has an easy reading style
Quantum mechanical calculations to chemical accuracy
Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.
1991-01-01
The accuracy of current molecular-structure calculations is illustrated with examples of quantum mechanical solutions for chemical problems. Two approaches are considered: (1) the coupled-cluster singles and doubles (CCSD) with a perturbational estimate of the contribution of connected triple excitations, or CCDS(T); and (2) the multireference configuration-interaction (MRCI) approach to the correlation problem. The MRCI approach gains greater applicability by means of size-extensive modifications such as the averaged-coupled pair functional approach. The examples of solutions to chemical problems include those for C-H bond energies, the vibrational frequencies of O3, identifying the ground state of Al2 and Si2, and the Lewis-Rayleigh afterglow and the Hermann IR system of N2. Accurate molecular-wave functions can be derived from a combination of basis-set saturation studies and full configuration-interaction calculations.
Quantum mechanical calculation of diffusion of hydrogen isotopes in vanadium
International Nuclear Information System (INIS)
Yoshinari, Osamu
2013-01-01
Highlights: • Diffusion of H isotopes in V was investigated with a quantum mechanical calculation. • Calculated diffusion coefficients quantitatively agreed with the experimental data. • H in V jumps via quantum mechanical tunneling between the two tetrahedral sites. • H tunneling between ground states is dominant at low temperatures. • H tunneling between exited states becomes important at higher temperatures. -- Abstract: Diffusion of hydrogen isotopes in vanadium was investigated by a quantum mechanical calculation. Wave functions and the corresponding eigen energies (E) for hydrogen isotopes were obtained as a function of hydrogen position along the diffusion path (ξ) by solving the three dimensional Schrödinger equation. Hydrogen potential was calculated by using a first principles method with a nudged elastic band technique. By analyzing the E–ξ curves, the tunneling matrix elements were obtained for the coincidence states between two neighboring tetrahedral sites. It was clarified that the tunneling between ground states was dominant at low temperatures, whereas the contribution of that between the first exited states becomes larger at higher temperatures. The transition temperature of the dominant tunneling decreases with the isotope mass. The calculated temperature dependence of the diffusion for the V–H system quantitatively agreed with the experimental data in the literature, although those for the V–D and –T systems were somewhat underestimated
Statistical model calculation of fission isomer excitation functions in (n,n') and (n,γ) reactions
International Nuclear Information System (INIS)
Chatterjee, A.; Athougies, A.L.; Mehta, M.K.
1977-01-01
A statistical model developed by Britt and others (1971, 1973) to analyze isomer excitation functions in spallation type reactions like (α,2n) has been adopted in fission isomer calculations for (n,n') and (n,γ) reactions. Calculations done for 235 U(n,n')sup(238m)U and 235 U(n,γ)sup(236m)U reactions have been compared with experimental measurements. A listing of the computer program ISOMER using FORTRAN IV to calculate the isomer to prompt ratios is given. (M.G.B.)
Menzerath-Altmann Law: Statistical Mechanical Interpretation as Applied to a Linguistic Organization
Eroglu, Sertac
2014-10-01
The distribution behavior described by the empirical Menzerath-Altmann law is frequently encountered during the self-organization of linguistic and non-linguistic natural organizations at various structural levels. This study presents a statistical mechanical derivation of the law based on the analogy between the classical particles of a statistical mechanical organization and the distinct words of a textual organization. The derived model, a transformed (generalized) form of the Menzerath-Altmann model, was termed as the statistical mechanical Menzerath-Altmann model. The derived model allows interpreting the model parameters in terms of physical concepts. We also propose that many organizations presenting the Menzerath-Altmann law behavior, whether linguistic or not, can be methodically examined by the transformed distribution model through the properly defined structure-dependent parameter and the energy associated states.
Statistical mechanics of reacting dense plasmas
Energy Technology Data Exchange (ETDEWEB)
Rogers, F.J.
1978-11-22
A review of the quantum statistical theory of strongly coupled many component plasmas is given. The theoretical development is shown to consist of six separate parts. Compensation between bound and scattering state contributions to the partition function and use of the shifted Debye energy levels are important aspects of the analysis. The results are valid when the electrons are moderately coupled to the heavy ions, i.e., ..lambda../sub e..cap alpha../* < 1, but no restriction is placed on the coupling between heavy ions. Another restriction is that lambda/lambda/sub D/ < 1, i.e., the thermal deBroglie wavelength is less than the Debye length. Numerical calculations of PV/N/sub 0/kT and C/sub V/ are given for a Rubidium plasma.
Thermodynamics and statistical mechanics. [thermodynamic properties of gases
1976-01-01
The basic thermodynamic properties of gases are reviewed and the relations between them are derived from the first and second laws. The elements of statistical mechanics are then formulated and the partition function is derived. The classical form of the partition function is used to obtain the Maxwell-Boltzmann distribution of kinetic energies in the gas phase and the equipartition of energy theorem is given in its most general form. The thermodynamic properties are all derived as functions of the partition function. Quantum statistics are reviewed briefly and the differences between the Boltzmann distribution function for classical particles and the Fermi-Dirac and Bose-Einstein distributions for quantum particles are discussed.
Three-Dimensional Color Code Thresholds via Statistical-Mechanical Mapping
Kubica, Aleksander; Beverland, Michael E.; Brandão, Fernando; Preskill, John; Svore, Krysta M.
2018-05-01
Three-dimensional (3D) color codes have advantages for fault-tolerant quantum computing, such as protected quantum gates with relatively low overhead and robustness against imperfect measurement of error syndromes. Here we investigate the storage threshold error rates for bit-flip and phase-flip noise in the 3D color code (3DCC) on the body-centered cubic lattice, assuming perfect syndrome measurements. In particular, by exploiting a connection between error correction and statistical mechanics, we estimate the threshold for 1D stringlike and 2D sheetlike logical operators to be p3DCC (1 )≃1.9 % and p3DCC (2 )≃27.6 % . We obtain these results by using parallel tempering Monte Carlo simulations to study the disorder-temperature phase diagrams of two new 3D statistical-mechanical models: the four- and six-body random coupling Ising models.
Fragment-based quantum mechanical calculation of protein-protein binding affinities.
Wang, Yaqian; Liu, Jinfeng; Li, Jinjin; He, Xiao
2018-04-29
The electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method has been successfully utilized for efficient linear-scaling quantum mechanical (QM) calculation of protein energies. In this work, we applied the EE-GMFCC method for calculation of binding affinity of Endonuclease colicin-immunity protein complex. The binding free energy changes between the wild-type and mutants of the complex calculated by EE-GMFCC are in good agreement with experimental results. The correlation coefficient (R) between the predicted binding energy changes and experimental values is 0.906 at the B3LYP/6-31G*-D level, based on the snapshot whose binding affinity is closest to the average result from the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) calculation. The inclusion of the QM effects is important for accurate prediction of protein-protein binding affinities. Moreover, the self-consistent calculation of PB solvation energy is required for accurate calculations of protein-protein binding free energies. This study demonstrates that the EE-GMFCC method is capable of providing reliable prediction of relative binding affinities for protein-protein complexes. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.
Statistical mechanics of spatial evolutionary games
International Nuclear Information System (INIS)
Miekisz, Jacek
2004-01-01
We discuss the long-run behaviour of stochastic dynamics of many interacting players in spatial evolutionary games. In particular, we investigate the effect of the number of players and the noise level on the stochastic stability of Nash equilibria. We discuss similarities and differences between systems of interacting players maximizing their individual payoffs and particles minimizing their interaction energy. We use concepts and techniques of statistical mechanics to study game-theoretic models. In order to obtain results in the case of the so-called potential games, we analyse the thermodynamic limit of the appropriate models of interacting particles
Early years of Computational Statistical Mechanics
Mareschal, Michel
2018-05-01
Evidence that a model of hard spheres exhibits a first-order solid-fluid phase transition was provided in the late fifties by two new numerical techniques known as Monte Carlo and Molecular Dynamics. This result can be considered as the starting point of computational statistical mechanics: at the time, it was a confirmation of a counter-intuitive (and controversial) theoretical prediction by J. Kirkwood. It necessitated an intensive collaboration between the Los Alamos team, with Bill Wood developing the Monte Carlo approach, and the Livermore group, where Berni Alder was inventing Molecular Dynamics. This article tells how it happened.
Optimal systematics of single-humped fission barriers for statistical calculations
International Nuclear Information System (INIS)
Mashnik, S.G.
1993-01-01
A systematic comparison of the existing phenomenological approaches and models for describing single-humped fast-computing fission barriers are given. The experimental data on excitation energy dependence of the fissility of compound nuclei are analyzed in the framework of the statistical approach by using different models for fission barriers, shell and pairing corrections and level-density parameter in order to identify their reliability and region of applicability for Monte Carlo calculations of evaporative cascades. The energy dependence of fission cross-sections for reactions induced by intermediate energy protons has been analyzed in the framework of the cascade-exiton model. 53 refs., 15 figs., 3 tabs
Representative volume size: A comparison of statistical continuum mechanics and statistical physics
Energy Technology Data Exchange (ETDEWEB)
AIDUN,JOHN B.; TRUCANO,TIMOTHY G.; LO,CHI S.; FYE,RICHARD M.
1999-05-01
In this combination background and position paper, the authors argue that careful work is needed to develop accurate methods for relating the results of fine-scale numerical simulations of material processes to meaningful values of macroscopic properties for use in constitutive models suitable for finite element solid mechanics simulations. To provide a definite context for this discussion, the problem is couched in terms of the lack of general objective criteria for identifying the size of the representative volume (RV) of a material. The objective of this report is to lay out at least the beginnings of an approach for applying results and methods from statistical physics to develop concepts and tools necessary for determining the RV size, as well as alternatives to RV volume-averaging for situations in which the RV is unmanageably large. The background necessary to understand the pertinent issues and statistical physics concepts is presented.
Two-dimensional models in statistical mechanics and field theory
International Nuclear Information System (INIS)
Koberle, R.
1980-01-01
Several features of two-dimensional models in statistical mechanics and Field theory, such as, lattice quantum chromodynamics, Z(N), Gross-Neveu and CP N-1 are discussed. The problems of confinement and dynamical mass generation are also analyzed. (L.C.) [pt
Calculation of mechanical vibration frequencies of stiffened superconducting cavities
International Nuclear Information System (INIS)
Black, S.J.; Spalek, G.
1992-01-01
We calculated the frequencies of transverse and longitudinal mechanical-vibration modes of the HEPL- modified, CERN/DESY four-cell superconducting cavity, using finite-element techniques. We compared the results of these calculations, including the stiffening of the cavity with rods, with mode frequencies measured at HEPL. The correlation between data was significant. The same techniques were also used to design and optimize the stiffening scheme for the seven-cell 805-MHz superconducting cavity being developed at Los Alamos. In this report, we describe the final stiffening scheme and the results of our calculations
Is quantum theory a form of statistical mechanics?
Adler, S. L.
2007-05-01
We give a review of the basic themes of my recent book: Adler S L 2004 Quantum Theory as an Emergent Phenomenon (Cambridge: Cambridge University Press). We first give motivations for considering the possibility that quantum mechanics is not exact, but is instead an accurate asymptotic approximation to a deeper level theory. For this deeper level, we propose a non-commutative generalization of classical mechanics, that we call "trace dynamics", and we give a brief survey of how it works, considering for simplicity only the bosonic case. We then discuss the statistical mechanics of trace dynamics and give our argument that with suitable approximations, the Ward identities for trace dynamics imply that ensemble averages in the canonical ensemble correspond to Wightman functions in quantum field theory. Thus, quantum theory emerges as the statistical thermodynamics of trace dynamics. Finally, we argue that Brownian motion corrections to this thermodynamics lead to stochastic corrections to the Schrödinger equation, of the type that have been much studied in the "continuous spontaneous localization" model of objective state vector reduction. In appendices to the talk, we give details of the existence of a conserved operator in trace dynamics that encodes the structure of the canonical algebra, of the derivation of the Ward identities, and of the proof that the stochastically-modified Schrödinger equation leads to state vector reduction with Born rule probabilities.
Statistical mechanical analysis of LMFBR fuel cladding tubes
International Nuclear Information System (INIS)
Poncelet, J.-P.; Pay, A.
1977-01-01
The most important design requirement on fuel pin cladding for LMFBR's is its mechanical integrity. Disruptive factors include internal pressure from mixed oxide fuel fission gas release, thermal stresses and high temperature creep, neutron-induced differential void-swelling as a source of stress in the cladding and irradiation creep of stainless steel material, corrosion by fission products. Under irradiation these load-restraining mechanisms are accentuated by stainless steel embrittlement and strength alterations. To account for the numerous uncertainties involved in the analysis by theoretical models and computer codes statistical tools are unavoidably requested, i.e. Monte Carlo simulation methods. Thanks to these techniques, uncertainties in nominal characteristics, material properties and environmental conditions can be linked up in a correct way and used for a more accurate conceptual design. First, a thermal creep damage index is set up through a sufficiently sophisticated clad physical analysis including arbitrary time dependence of power and neutron flux as well as effects of sodium temperature, burnup and steel mechanical behavior. Although this strain limit approach implies a more general but time consuming model., on the counterpart the net output is improved and e.g. clad temperature, stress and strain maxima may be easily assessed. A full spectrum of variables are statistically treated to account for their probability distributions. Creep damage probability may be obtained and can contribute to a quantitative fuel probability estimation
Chen, Shi-Yi; Deng, Feilong; Huang, Ying; Li, Cao; Liu, Linhai; Jia, Xianbo; Lai, Song-Jia
2016-01-01
Although various computer tools have been elaborately developed to calculate a series of statistics in molecular population genetics for both small- and large-scale DNA data, there is no efficient and easy-to-use toolkit available yet for exclusively focusing on the steps of mathematical calculation. Here, we present PopSc, a bioinformatic toolkit for calculating 45 basic statistics in molecular population genetics, which could be categorized into three classes, including (i) genetic diversity of DNA sequences, (ii) statistical tests for neutral evolution, and (iii) measures of genetic differentiation among populations. In contrast to the existing computer tools, PopSc was designed to directly accept the intermediate metadata, such as allele frequencies, rather than the raw DNA sequences or genotyping results. PopSc is first implemented as the web-based calculator with user-friendly interface, which greatly facilitates the teaching of population genetics in class and also promotes the convenient and straightforward calculation of statistics in research. Additionally, we also provide the Python library and R package of PopSc, which can be flexibly integrated into other advanced bioinformatic packages of population genetics analysis.
Directory of Open Access Journals (Sweden)
Shi-Yi Chen
Full Text Available Although various computer tools have been elaborately developed to calculate a series of statistics in molecular population genetics for both small- and large-scale DNA data, there is no efficient and easy-to-use toolkit available yet for exclusively focusing on the steps of mathematical calculation. Here, we present PopSc, a bioinformatic toolkit for calculating 45 basic statistics in molecular population genetics, which could be categorized into three classes, including (i genetic diversity of DNA sequences, (ii statistical tests for neutral evolution, and (iii measures of genetic differentiation among populations. In contrast to the existing computer tools, PopSc was designed to directly accept the intermediate metadata, such as allele frequencies, rather than the raw DNA sequences or genotyping results. PopSc is first implemented as the web-based calculator with user-friendly interface, which greatly facilitates the teaching of population genetics in class and also promotes the convenient and straightforward calculation of statistics in research. Additionally, we also provide the Python library and R package of PopSc, which can be flexibly integrated into other advanced bioinformatic packages of population genetics analysis.
Statistical mechanics and the foundations of thermodynamics
International Nuclear Information System (INIS)
Martin-Loef, A.
1979-01-01
These lectures are designed as an introduction to classical statistical mechanics and its relation to thermodynamics. They are intended to bridge the gap between the treatment of the subject in physics text books and the modern presentations of mathematically rigorous results. We shall first introduce the probability distributions, ensembles, appropriate for describing systems in equilibrium and consider some of their basic physical applications. We also discuss the problem of approach to equilibrium and how irreversibility comes into the dynamics. We then give a detailed description of how the law of large numbers for macrovariables in equilibrium is derived from the fact that entropy is an extensive quantity in the thermodynamic limit. We show in a natural way how to split the energy changes in an thermodynamical process into work and heat leading to a derivation of the first and second laws of thermodynamics from the rules of thermodynamical equilibrium. We have elaborated this part in detail because we feel it is quite satisfactory, that the establishment of the limit of thermodynamic functions as achieved in the modern development of the mathematical aspects of statistical mechanics allows a more general and logically clearer presentation of the bases of thermodynamics. We close these lectures by presenting the basic facts about fluctuation theory. The treatment aims to be reasonably self-contained both concerning the physics and mathematics needed. No knowledge of quantum mechanics is presupposed. Since we spent a large part on mathematical proofs and give many technical facts these lectures are probably most digestive for the mathematically inclined reader who wants to understand the physics of the subject. (HJ)
Statistical mechanics and the evolution of polygenic quantitative traits
Barton, N.H.; De Vladar, H.P.
The evolution of quantitative characters depends on the frequencies of the alleles involved, yet these frequencies cannot usually be measured. Previous groups have proposed an approximation to the dynamics of quantitative traits, based on an analogy with statistical mechanics. We present a modified
STATISTICAL DISTRIBUTION PATTERNS IN MECHANICAL AND FATIGUE PROPERTIES OF METALLIC MATERIALS
Tatsuo, SAKAI; Masaki, NAKAJIMA; Keiro, TOKAJI; Norihiko, HASEGAWA; Department of Mechanical Engineering, Ritsumeikan University; Department of Mechanical Engineering, Toyota College of Technology; Department of Mechanical Engineering, Gifu University; Department of Mechanical Engineering, Gifu University
1997-01-01
Many papers on the statistical aspect of materials strength have been collected and reviewed by The Research Group for Statistical Aspects of Materials Strength.A book of "Statistical Aspects of Materials Strength" was written by this group, and published in 1992.Based on the experimental data compiled in this book, distribution patterns of mechanical properties are systematically surveyed paying an attention to metallic materials.Thus one can obtain the fundamental knowledge for a reliabilit...
Directory of Open Access Journals (Sweden)
Chien-Wei Lee
2013-10-01
Full Text Available We derive a statistical physics model of two-dimensional electron gas (2DEG and propose an accurate approximation method for calculating the quantum-mechanical effects of metal-oxide-semiconductor (MOS structure in accumulation and strong inversion regions. We use an exponential surface potential approximation in solving the quantization energy levels and derive the function of density of states in 2D to 3D transition region by applying uncertainty principle and Schrödinger equation in k-space. The simulation results show that our approximation method and theory of density of states solve the two major problems of previous researches: the non-negligible error caused by the linear potential approximation and the inconsistency of density of states and carrier distribution in 2D to 3D transition region.
Statistical physics of black holes as quantum-mechanical systems
Giddings, Steven B.
2013-01-01
Some basic features of black-hole statistical mechanics are investigated, assuming that black holes respect the principles of quantum mechanics. Care is needed in defining an entropy S_bh corresponding to the number of microstates of a black hole, given that the black hole interacts with its surroundings. An open question is then the relationship between this entropy and the Bekenstein-Hawking entropy S_BH. For a wide class of models with interactions needed to ensure unitary quantum evolutio...
A statistical mechanics approach to mixing in stratified fluids
Venaille , Antoine; Gostiaux , Louis; Sommeria , Joël
2016-01-01
Accepted for the Journal of Fluid Mechanics; Predicting how much mixing occurs when a given amount of energy is injected into a Boussinesq fluid is a longstanding problem in stratified turbulence. The huge number of degrees of freedom involved in these processes renders extremely difficult a deterministic approach to the problem. Here we present a statistical mechanics approach yielding a prediction for a cumulative, global mixing efficiency as a function of a global Richard-son number and th...
Topics in statistical mechanics
International Nuclear Information System (INIS)
Elser, V.
1984-05-01
This thesis deals with four independent topics in statistical mechanics: (1) the dimer problem is solved exactly for a hexagonal lattice with general boundary using a known generating function from the theory of partitions. It is shown that the leading term in the entropy depends on the shape of the boundary; (2) continuum models of percolation and self-avoiding walks are introduced with the property that their series expansions are sums over linear graphs with intrinsic combinatorial weights and explicit dimension dependence; (3) a constrained SOS model is used to describe the edge of a simple cubic crystal. Low and high temperature results are derived as well as the detailed behavior near the crystal facet; (4) the microscopic model of the lambda-transition involving atomic permutation cycles is reexamined. In particular, a new derivation of the two-component field theory model of the critical behavior is presented. Results for a lattice model originally proposed by Kikuchi are extended with a high temperature series expansion and Monte Carlo simulation. 30 references
Applied statistical thermodynamics
Lucas, Klaus
1991-01-01
The book guides the reader from the foundations of statisti- cal thermodynamics including the theory of intermolecular forces to modern computer-aided applications in chemical en- gineering and physical chemistry. The approach is new. The foundations of quantum and statistical mechanics are presen- ted in a simple way and their applications to the prediction of fluid phase behavior of real systems are demonstrated. A particular effort is made to introduce the reader to expli- cit formulations of intermolecular interaction models and to show how these models influence the properties of fluid sy- stems. The established methods of statistical mechanics - computer simulation, perturbation theory, and numerical in- tegration - are discussed in a style appropriate for newcom- ers and are extensively applied. Numerous worked examples illustrate how practical calculations should be carried out.
Error calculations statistics in radioactive measurements
International Nuclear Information System (INIS)
Verdera, Silvia
1994-01-01
Basic approach and procedures frequently used in the practice of radioactive measurements.Statistical principles applied are part of Good radiopharmaceutical Practices and quality assurance.Concept of error, classification as systematic and random errors.Statistic fundamentals,probability theories, populations distributions, Bernoulli, Poisson,Gauss, t-test distribution,Ξ2 test, error propagation based on analysis of variance.Bibliography.z table,t-test table, Poisson index ,Ξ2 test
CALCULATION OF A MECHANICAL CHARACTERISTIC OF ELECTRIC TRACTION MOTOR OF ELECTRIC VEHICLE
Directory of Open Access Journals (Sweden)
Phuong Le Ngo
2017-01-01
Full Text Available The traction characteristic of an electric vehicle is the main characteristic of mechanical system that reflects its key performance indicators. Implementation of the traction characteristic is based on controlling angular speed and torque of electric traction motor in an automatic control system. The static mechanical characteristic of an electric traction motor in an automatic control system is the most important characteristic that determines weight, size and operating characteristics of an electric traction motor and serves as the basis for design. The most common variants of constructive implementation of a traction electric drive are analyzed, and a scheme is chosen for further design. Lagrange’s equation for electric mechanical system with one degree of freedom is written in generalized coordinates. In order to determine the generalized forces, elementary operation of all moments influencing on a moving car has been calculated. The resulting equation of motion of the electric vehicle corresponding to the design scheme, as well as the expressions for calculation of characteristic points of static mechanical characteristics of traction motor (i.e. the maximum and minimum time, minimum power are obtained. In order to determine the nominal values of the angular velocity and the power of electric traction motor, a method based on ensuring the movement of the vehicle in the standard cycle has been developed. The method makes it possible to calculate characteristic points of the mechanical characteristic with the lowest possible power rating. The algorithm for calculation of mechanical characteristics of the motor is presented. The method was applied to calculate static mechanical characteristic of an electric traction motor for a small urban electric truck.
Simulative calculation of bromo-polystyrene mechanical properties
Wang Chao; Tang Yong Jian
2002-01-01
The non-crystal model of polystyrene and bromo-polystyrene was established with the help of simulative software in the computer. DREIDING was chosen as force field and its parameters is modified according to the published data. Based on the calculation results and other published data the mechanism properties of polystyrene and bromo-polystyrene, such as bulk module, Yong's module and Poisson's ratios, were discussed
Classical statistical mechanics approach to multipartite entanglement
Energy Technology Data Exchange (ETDEWEB)
Facchi, P [Dipartimento di Matematica, Universita di Bari, I-70125 Bari (Italy); Florio, G; Pascazio, S [Istituto Nazionale di Fisica Nucleare, Sezione di Bari, I-70126 Bari (Italy); Marzolino, U [Dipartimento di Fisica, Universita di Trieste, and Istituto Nazionale di Fisica Nucleare, Sezione di Trieste, I-34014 Trieste (Italy); Parisi, G [Dipartimento di Fisica, Universita di Roma ' La Sapienza' , Piazzale Aldo Moro 2, Centre for Statistical Mechanics and Complexity (SMC), CNR-INFM (Italy)
2010-06-04
We characterize the multipartite entanglement of a system of n qubits in terms of the distribution function of the bipartite purity over balanced bipartitions. We search for maximally multipartite entangled states, whose average purity is minimal, and recast this optimization problem into a problem of statistical mechanics, by introducing a cost function, a fictitious temperature and a partition function. By investigating the high-temperature expansion, we obtain the first three moments of the distribution. We find that the problem exhibits frustration.
Classical statistical mechanics approach to multipartite entanglement
Facchi, P.; Florio, G.; Marzolino, U.; Parisi, G.; Pascazio, S.
2010-06-01
We characterize the multipartite entanglement of a system of n qubits in terms of the distribution function of the bipartite purity over balanced bipartitions. We search for maximally multipartite entangled states, whose average purity is minimal, and recast this optimization problem into a problem of statistical mechanics, by introducing a cost function, a fictitious temperature and a partition function. By investigating the high-temperature expansion, we obtain the first three moments of the distribution. We find that the problem exhibits frustration.
Classical statistical mechanics approach to multipartite entanglement
International Nuclear Information System (INIS)
Facchi, P; Florio, G; Pascazio, S; Marzolino, U; Parisi, G
2010-01-01
We characterize the multipartite entanglement of a system of n qubits in terms of the distribution function of the bipartite purity over balanced bipartitions. We search for maximally multipartite entangled states, whose average purity is minimal, and recast this optimization problem into a problem of statistical mechanics, by introducing a cost function, a fictitious temperature and a partition function. By investigating the high-temperature expansion, we obtain the first three moments of the distribution. We find that the problem exhibits frustration.
Calculation of mechanical vibration frequencies of stiffened superconducting cavities
International Nuclear Information System (INIS)
Black, S.J.; Spalek, G.
1992-01-01
We calculated the frequencies of transverse and longitudinal mechanical-vibration modes of the HEPL-modified, CERN/DESY four-cell superconducting cavity, using finite-element techniques. We compared the results of these calculations, including the stiffening of the cavity with rods, with mode frequencies measured at HEPL. The correlation between data was significant. The same techniques were also used to design and optimize the stiffening scheme for the seven-cell 805-MHz superconducting cavity being developed at Los Alamos. In this report, we describe the final stiffening scheme and the results of our calculations. (Author) 6 figs., 5 tabs., 4 refs
Directory of Open Access Journals (Sweden)
Pedro L. Valencia
2017-04-01
Full Text Available We provide initial rate data from enzymatic reaction experiments and tis processing to estimate the kinetic parameters from the substrate uncompetitive inhibition equation using the median method published by Eisenthal and Cornish-Bowden (Cornish-Bowden and Eisenthal, 1974; Eisenthal and Cornish-Bowden, 1974. The method was denominated the direct linear plot and consists in the calculation of the median from a dataset of kinetic parameters Vmax and Km from the Michaelis–Menten equation. In this opportunity we present the procedure to applicate the direct linear plot to the substrate uncompetitive inhibition equation; a three-parameter equation. The median method is characterized for its robustness and its insensibility to outlier. The calculations are presented in an Excel datasheet and a computational algorithm was developed in the free software Python. The kinetic parameters of the substrate uncompetitive inhibition equation Vmax, Km and Ks were calculated using three experimental points from the dataset formed by 13 experimental points. All the 286 combinations were calculated. The dataset of kinetic parameters resulting from this combinatorial was used to calculate the median which corresponds to the statistic estimator of the real kinetic parameters. A comparative statistical analyses between the median method and the least squares was published in Valencia et al. [3].
Mathematical model of kinetostatithic calculation of flat lever mechanisms
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A. S. Sidorenko
2016-01-01
Full Text Available Currently widely used graphical-analytical methods of analysis largely obsolete, replaced by various analytical methods using computer technology. Therefore, of particular interest is the development of a mathematical model kinetostatical calculation mechanisms in the form of library procedures of calculation for all powered two groups Assyrians (GA and primary level. Before resorting to the appropriate procedure that computes all the forces in the kinematic pairs, you need to compute inertial forces, moments of forces of inertia and all external forces and moments acting on this GA. To this end shows the design diagram of the power analysis for each species GA of the second class, as well as the initial link. Finding reactions in the internal and external kinematic pairs based on equilibrium conditions with the account of forces of inertia and moments of inertia forces (Dalembert principle. Thus obtained equations of kinetostatical for their versatility have been solved by the Cramer rule. Thus, for each GA of the second class were found all 6 unknowns: the forces in the kinematic pairs, the directions of these forces as well as forces the shoulders. If we study kinetostatic mechanism with parallel consolidation of two GA in the initial link, in this case, power is the geometric sum of the forces acting on the primary link from the discarded GA. Thus, the obtained mathematical model kinetostatical calculation mechanisms in the form of libraries of mathematical procedures for determining reactions of all GA of the second class. The mathematical model kinetostatical calculation makes it relatively simple to implement its software implementation.
A κ-generalized statistical mechanics approach to income analysis
Clementi, F.; Gallegati, M.; Kaniadakis, G.
2009-02-01
This paper proposes a statistical mechanics approach to the analysis of income distribution and inequality. A new distribution function, having its roots in the framework of κ-generalized statistics, is derived that is particularly suitable for describing the whole spectrum of incomes, from the low-middle income region up to the high income Pareto power-law regime. Analytical expressions for the shape, moments and some other basic statistical properties are given. Furthermore, several well-known econometric tools for measuring inequality, which all exist in a closed form, are considered. A method for parameter estimation is also discussed. The model is shown to fit remarkably well the data on personal income for the United States, and the analysis of inequality performed in terms of its parameters is revealed as very powerful.
A κ-generalized statistical mechanics approach to income analysis
International Nuclear Information System (INIS)
Clementi, F; Gallegati, M; Kaniadakis, G
2009-01-01
This paper proposes a statistical mechanics approach to the analysis of income distribution and inequality. A new distribution function, having its roots in the framework of κ-generalized statistics, is derived that is particularly suitable for describing the whole spectrum of incomes, from the low–middle income region up to the high income Pareto power-law regime. Analytical expressions for the shape, moments and some other basic statistical properties are given. Furthermore, several well-known econometric tools for measuring inequality, which all exist in a closed form, are considered. A method for parameter estimation is also discussed. The model is shown to fit remarkably well the data on personal income for the United States, and the analysis of inequality performed in terms of its parameters is revealed as very powerful
Kislov, V V; Islamova, N I; Kolker, A M; Lin, S H; Mebel, A M
2005-09-01
Extensive ab initio Gaussian-3-type calculations of potential energy surfaces (PES), which are expected to be accurate within 1-2 kcal/mol, combined with statistical theory calculations of reaction rate constants have been applied to study various possible pathways in the hydrogen abstraction acetylene addition (HACA) mechanism of naphthalene and acenaphthalene formation as well as Diels-Alder pathways to acenaphthalene, phenanthrene, and pyrene. The barrier heights; reaction energies; and molecular parameters of the reactants, products, intermediates, and transition states have been generated for all types of reactions involved in the HACA and Diels-Alder mechanisms, including H abstraction from various aromatic intermediates, acetylene addition to radical sites, ring closures leading to the formation of additional aromatic rings, elimination of hydrogen atoms, H disproportionation, C2H2 cycloaddition, and H2 loss. The reactions participating in various HACA sequences (e.g., Frenklach's, alternative Frenklach's, and Bittner and Howard's routes) are demonstrated to have relatively low barriers and high rate constants under combustion conditions. A comparison of the significance of different HACA mechanisms in PAH growth can be made in the future using PES and molecular parameters obtained in the present work. The results show that the Diels-Alder mechanism cannot compete with the HACA pathways even at high combustion temperatures, because of high barriers and consequently low reaction rate constants. The calculated energetic parameters and rate constants have been compared with experimental and theoretical data available in the literature.
Alternative derivations of the statistical mechanical distribution laws.
Wall, F T
1971-08-01
A new approach is presented for the derivation of statistical mechanical distribution laws. The derivations are accomplished by minimizing the Helmholtz free energy under constant temperature and volume, instead of maximizing the entropy under constant energy and volume. An alternative method involves stipulating equality of chemical potential, or equality of activity, for particles in different energy levels. This approach leads to a general statement of distribution laws applicable to all systems for which thermodynamic probabilities can be written. The methods also avoid use of the calculus of variations, Lagrangian multipliers, and Stirling's approximation for the factorial. The results are applied specifically to Boltzmann, Fermi-Dirac, and Bose-Einstein statistics. The special significance of chemical potential and activity is discussed for microscopic systems.
Algebraic methods in statistical mechanics and quantum field theory
Emch, Dr Gérard G
2009-01-01
This systematic algebraic approach concerns problems involving a large number of degrees of freedom. It extends the traditional formalism of quantum mechanics, and it eliminates conceptual and mathematical difficulties common to the development of statistical mechanics and quantum field theory. Further, the approach is linked to research in applied and pure mathematics, offering a reflection of the interplay between formulation of physical motivations and self-contained descriptions of the mathematical methods.The four-part treatment begins with a survey of algebraic approaches to certain phys
Geometry and topology in hamiltonian dynamics and statistical mechanics
Pettini, Marco
2007-01-01
Explores the foundations of hamiltonian dynamical systems and statistical mechanics, in particular phase transitions, from the point of view of geometry and topology. This book provides an overview of the research in the area. Using geometrical thinking to solve fundamental problems in these areas could be highly productive
On application of non—extensive statistical mechanics to studying ecological diversity
International Nuclear Information System (INIS)
Van Xuan, Le; Lan, Nguyen Tri; Viet, Nguyen Ai
2016-01-01
The concept of Tsallis entropy provides an extension of thermodynamics and statistical physics. In the ecology, Tsallis entropy is proposed to be a new class of diversity indices S_q which covers many common diversity indices found in ecological literature. As a new statistical model for the Whittaker plots describing species abundance distribution, the truncated exponential distribution is used to calculate the diversity and evenness indices. The obtained results in new model are graphically compared with those in previous publication in the same field of interests, and shows a good agreement. A further development of a thermodynamic theory of ecological systems that is consistent with entropic approach of statistical physics is motivated. (paper)
Directory of Open Access Journals (Sweden)
Krutitskiy M.N.
2016-03-01
Full Text Available The method of statistical tests examines the impact of the correlation of the parameters of fatigue-such as the durability of the shaft mechanism of an overhead traveling crane for General use is under consideration in this article. It is be-lieved that the normal and shear stresses together affect the overall durability of the shaft. There may be a correlation between endurance limits and coefficients of block similarity of loading. To calculate resource used corrected linear theory of fatigue damage accumulation. Parameters on the reliability are computed after building the function, the reli-ability function directly or through private functions the reliability function for each type of stress.
Grosz, R; Stephanopoulos, G
1983-09-01
The need for the determination of the free energy of formation of biomass in bioreactor second law balances is well established. A statistical mechanical method for the calculation of the free energy of formation of E. coli biomass is introduced. In this method, biomass is modelled to consist of a system of biopolymer networks. The partition function of this system is proposed to consist of acoustic and optical modes of vibration. Acoustic modes are described by Tarasov's model, the parameters of which are evaluated with the aid of low-temperature calorimetric data for the crystalline protein bovine chymotrypsinogen A. The optical modes are described by considering the low-temperature thermodynamic properties of biological monomer crystals such as amino acid crystals. Upper and lower bounds are placed on the entropy to establish the maximum error associated with the statistical method. The upper bound is determined by endowing the monomers in biomass with ideal gas properties. The lower bound is obtained by limiting the monomers to complete immobility. On this basis, the free energy of formation is fixed to within 10%. Proposals are made with regard to experimental verification of the calculated value and extension of the calculation to other types of biomass.
Statistical mechanics of budget-constrained auctions
International Nuclear Information System (INIS)
Altarelli, F; Braunstein, A; Realpe-Gomez, J; Zecchina, R
2009-01-01
Finding the optimal assignment in budget-constrained auctions is a combinatorial optimization problem with many important applications, a notable example being in the sale of advertisement space by search engines (in this context the problem is often referred to as the off-line AdWords problem). On the basis of the cavity method of statistical mechanics, we introduce a message-passing algorithm that is capable of solving efficiently random instances of the problem extracted from a natural distribution, and we derive from its properties the phase diagram of the problem. As the control parameter (average value of the budgets) is varied, we find two phase transitions delimiting a region in which long-range correlations arise
Statistical mechanics of budget-constrained auctions
Altarelli, F.; Braunstein, A.; Realpe-Gomez, J.; Zecchina, R.
2009-07-01
Finding the optimal assignment in budget-constrained auctions is a combinatorial optimization problem with many important applications, a notable example being in the sale of advertisement space by search engines (in this context the problem is often referred to as the off-line AdWords problem). On the basis of the cavity method of statistical mechanics, we introduce a message-passing algorithm that is capable of solving efficiently random instances of the problem extracted from a natural distribution, and we derive from its properties the phase diagram of the problem. As the control parameter (average value of the budgets) is varied, we find two phase transitions delimiting a region in which long-range correlations arise.
Statistical mechanics of dense granular media
International Nuclear Information System (INIS)
Coniglio, A; Fierro, A; Nicodemi, M; Ciamarra, M Pica; Tarzia, M
2005-01-01
We discuss some recent results on the statistical mechanics approach to dense granular media. In particular, by analytical mean field investigation we derive the phase diagram of monodisperse and bidisperse granular assemblies. We show that 'jamming' corresponds to a phase transition from a 'fluid' to a 'glassy' phase, observed when crystallization is avoided. The nature of such a 'glassy' phase turns out to be the same as found in mean field models for glass formers. This gives quantitative evidence for the idea of a unified description of the 'jamming' transition in granular media and thermal systems, such as glasses. We also discuss mixing/segregation transitions in binary mixtures and their connections to phase separation and 'geometric' effects
SRB states and nonequilibrium statistical mechanics close to equilibrium
Gallavotti, Giovannni; Ruelle, David
1996-01-01
Nonequilibrium statistical mechanics close to equilibrium is studied using SRB states and a formula for their derivatives with respect to parameters. We write general expressions for the thermodynamic fluxes (or currents) and the transport coefficients, generalizing previous results. In this framework we give a general proof of the Onsager reciprocity relations.
Thermodynamics and statistical mechanics an integrated approach
Hardy, Robert J
2014-01-01
This textbook brings together the fundamentals of the macroscopic and microscopic aspects of thermal physics by presenting thermodynamics and statistical mechanics as complementary theories based on small numbers of postulates. The book is designed to give the instructor flexibility in structuring courses for advanced undergraduates and/or beginning graduate students and is written on the principle that a good text should also be a good reference. The presentation of thermodynamics follows the logic of Clausius and Kelvin while relating the concepts involved to familiar phenomena and the mod
Statistical mechanics out of equilibrium the irreversibility
International Nuclear Information System (INIS)
Alvarez Estrada, R. F.
2001-01-01
A Round Table about the issue of Irreversibility and related matters has taken place during the last (20th) Statistical Mechanics Conference, held in Paris (July 1998). This article tries to provide a view (necessarily limited, and hence, uncompleted) of some approaches to the subject: the one based upon deterministic chaos (which is currently giving rise to a very active research) and the classical interpretation due to Boltzmann. An attempt has been made to write this article in a self-contained way, and to avoid a technical presentation wherever possible. (Author) 29 refs
International Nuclear Information System (INIS)
Marzo, M.A.S.
1986-01-01
The INSPECT software package was developed in the Pacific Northwest Laboratory for statistical calculations in nuclear material accountability. The programs apply the inspection and evaluation methodology described in Part of the Safeguards Technical Manual. In this paper the implementation of INSPECT at the Safeguards Division of CNEN, and the main characteristics of INSPECT are described. The potential applications of INSPECT to the nuclear material accountability is presented. (Author) [pt
Program realization of mathematical model of kinematic calculation of flat lever mechanisms
Directory of Open Access Journals (Sweden)
M. A. Vasechkin
2016-01-01
Full Text Available Calculation of kinematic mechanisms is very time-consuming work. Due to the content of a large number of similar operations can be automated using computers. Forthis purpose, it is necessary to implement a software implementation ofthe mathematical model of calculation of kinematic mechanisms of the second class. In the article on Turbo Pascal presents the text module to library procedures all kinematic studies of planar lever mechanisms of the second class. The determination of the kinematic characteristics of the mechanism and the construction of its provisions, plans, plans, speeds and accelerations carried out on the example of the six-link mechanism. The beginning of the motionless coordinate system coincides with the axis of rotation of the crank AB. It is assumed that the known length of all links, the positions of all additional points of links and the coordinates of all kinematic pairs rack mechanism, i.e. this stage of work to determine the kinematics of the mechanism must be preceded by a stage of synthesis of mechanism (determining missing dimensions of links. Denote the coordinates of point C and considering that the analogues of velocities and accelerations of this point is 0 (stationary point, appeal to the procedure that computes the kinematics group the Assyrians (GA third. Specify kinematic parameters of point D, taking the beginning of the guide slide E at point C, the angle, the analogue of the angular velocity and the analogue of the angular acceleration of the guide is zero, knowing the length of the connecting rod DE and the length of link 5, refer to the procedure for the GA of the second kind. The use of library routines module of the kinematic calculation, makes it relatively simple to organize a simulation of the mechanism motion, to calculate the projection analogues of velocities and accelerations of all links of the mechanism, to build plans of the velocities and accelerations at each position of the mechanism.
Statistical and stochastic aspects of the delocalization problem in quantum mechanics
International Nuclear Information System (INIS)
Claverie, P.; Diner, S.
1976-01-01
The space-time behaviour of electrons in atoms and molecules is reviewed. The wave conception of the electron is criticized and the poverty of the non-reductionist attitude is underlined. Further, the two main interpretations of quantum mechanics are recalled: the Copenhagen and the Statistical Interpretations. The meaning and the successes of the Statistical Interpretation are explained and it is shown that it does not solve all problems because quantum mechanics is irreducible to a classical statistical theory. The fluctuation of the particle number and its relationship to loge theory, delocalization and correlation is studied. Finally, different stochastic models for microphysics are reviewed. The markovian Fenyes-Nelson process allows an interpretation of the original heuristic considerations of Schroedinger. Non-markov processes with Schroedinger time evolution are shown to be equivalent to the base state analysis of Feynmann but they are unsatisfactory from a probabilistic point of view. Stochastic electrodynamics is presented as the most satisfactory conception nowadays
Statistical Mechanics Analysis of ATP Binding to a Multisubunit Enzyme
International Nuclear Information System (INIS)
Zhang Yun-Xin
2014-01-01
Due to inter-subunit communication, multisubunit enzymes usually hydrolyze ATP in a concerted fashion. However, so far the principle of this process remains poorly understood. In this study, from the viewpoint of statistical mechanics, a simple model is presented. In this model, we assume that the binding of ATP will change the potential of the corresponding enzyme subunit, and the degree of this change depends on the state of its adjacent subunits. The probability of enzyme in a given state satisfies the Boltzmann's distribution. Although it looks much simple, this model can fit the recent experimental data of chaperonin TRiC/CCT well. From this model, the dominant state of TRiC/CCT can be obtained. This study provide a new way to understand biophysical processe by statistical mechanics analysis. (interdisciplinary physics and related areas of science and technology)
Grassmann methods in lattice field theory and statistical mechanics
International Nuclear Information System (INIS)
Bilgici, E.; Gattringer, C.; Huber, P.
2006-01-01
Full text: In two dimensions models of loops can be represented as simple Grassmann integrals. In our work we explore the generalization of these techniques to lattice field theories and statistical mechanic systems in three and four dimensions. We discuss possible strategies and applications for representations of loop and surface models as Grassmann integrals. (author)
Derivation of some new distributions in statistical mechanics using maximum entropy approach
Directory of Open Access Journals (Sweden)
Ray Amritansu
2014-01-01
Full Text Available The maximum entropy principle has been earlier used to derive the Bose Einstein(B.E., Fermi Dirac(F.D. & Intermediate Statistics(I.S. distribution of statistical mechanics. The central idea of these distributions is to predict the distribution of the microstates, which are the particle of the system, on the basis of the knowledge of some macroscopic data. The latter information is specified in the form of some simple moment constraints. One distribution differs from the other in the way in which the constraints are specified. In the present paper, we have derived some new distributions similar to B.E., F.D. distributions of statistical mechanics by using maximum entropy principle. Some proofs of B.E. & F.D. distributions are shown, and at the end some new results are discussed.
Quantum mechanics of the fractional-statistics gas: Random-phase approximation
International Nuclear Information System (INIS)
Dai, Q.; Levy, J.L.; Fetter, A.L.; Hanna, C.B.; Laughlin, R.B.
1992-01-01
A description of the fractional-statistics gas based on the complete summation of Hartree, Fock, ladder and bubble diagrams is presented. The superfluid properties identified previously in the random-phase-approximation (RPA) calculation of Fetter, Hanna, and Laughlin [Phys. Rev. B 39, 9679 (1989)] are substantially confirmed. The discrepancy between the RPA sound speed and the Hartree-Fock bulk modulus is found to be eliminated. The unusual Hall-effect behavior is found to vanish for the Bose gas test case but not for the fractional-statistics gas, implying that it is physically correct. Excellent agreement is obtained with the collective-mode dispersion obtained numerically by Xie, He, and Das Sarma [Phys. Rev. Lett. 65, 649 (1990)
Addressing the statistical mechanics of planet orbits in the solar system
Mogavero, Federico
2017-10-01
The chaotic nature of planet dynamics in the solar system suggests the relevance of a statistical approach to planetary orbits. In such a statistical description, the time-dependent position and velocity of the planets are replaced by the probability density function (PDF) of their orbital elements. It is natural to set up this kind of approach in the framework of statistical mechanics. In the present paper, I focus on the collisionless excitation of eccentricities and inclinations via gravitational interactions in a planetary system. The future planet trajectories in the solar system constitute the prototype of this kind of dynamics. I thus address the statistical mechanics of the solar system planet orbits and try to reproduce the PDFs numerically constructed by Laskar (2008, Icarus, 196, 1). I show that the microcanonical ensemble of the Laplace-Lagrange theory accurately reproduces the statistics of the giant planet orbits. To model the inner planets I then investigate the ansatz of equiprobability in the phase space constrained by the secular integrals of motion. The eccentricity and inclination PDFs of Earth and Venus are reproduced with no free parameters. Within the limitations of a stationary model, the predictions also show a reasonable agreement with Mars PDFs and that of Mercury inclination. The eccentricity of Mercury demands in contrast a deeper analysis. I finally revisit the random walk approach of Laskar to the time dependence of the inner planet PDFs. Such a statistical theory could be combined with direct numerical simulations of planet trajectories in the context of planet formation, which is likely to be a chaotic process.
Exact renormalization group as a scheme for calculations
International Nuclear Information System (INIS)
Mack, G.
1985-10-01
In this lecture I report on recent work to use exact renormalization group methods to construct a scheme for calculations in quantum field theory and classical statistical mechanics on the continuum. (orig./HSI)
Numerical calculations in elementary quantum mechanics using Feynman path integrals
International Nuclear Information System (INIS)
Scher, G.; Smith, M.; Baranger, M.
1980-01-01
We show that it is possible to do numerical calculations in elementary quantum mechanics using Feynman path integrals. Our method involves discretizing both time and space, and summing paths through matrix multiplication. We give numerical results for various one-dimensional potentials. The calculations of energy levels and wavefunctions take approximately 100 times longer than with standard methods, but there are other problems for which such an approach should be more efficient
Noise and the statistical mechanics of distributed transport in a colony of interacting agents
Katifori, Eleni; Graewer, Johannes; Ronellenfitsch, Henrik; Mazza, Marco G.
Inspired by the process of liquid food distribution between individuals in an ant colony, in this work we consider the statistical mechanics of resource dissemination between interacting agents with finite carrying capacity. The agents move inside a confined space (nest), pick up the food at the entrance of the nest and share it with other agents that they encounter. We calculate analytically and via a series of simulations the global food intake rate for the whole colony as well as observables describing how uniformly the food is distributed within the nest. Our model and predictions provide a useful benchmark to assess which strategies can lead to efficient food distribution within the nest and also to what level the observed food uptake rates and efficiency in food distribution are due to stochastic fluctuations or specific food exchange strategies by an actual ant colony.
Statistical characteristics of mechanical heart valve cavitation in accelerated testing.
Wu, Changfu; Hwang, Ned H C; Lin, Yu-Kweng M
2004-07-01
Cavitation damage has been observed on mechanical heart valves (MHVs) undergoing accelerated testing. Cavitation itself can be modeled as a stochastic process, as it varies from beat to beat of the testing machine. This in-vitro study was undertaken to investigate the statistical characteristics of MHV cavitation. A 25-mm St. Jude Medical bileaflet MHV (SJM 25) was tested in an accelerated tester at various pulse rates, ranging from 300 to 1,000 bpm, with stepwise increments of 100 bpm. A miniature pressure transducer was placed near a leaflet tip on the inflow side of the valve, to monitor regional transient pressure fluctuations at instants of valve closure. The pressure trace associated with each beat was passed through a 70 kHz high-pass digital filter to extract the high-frequency oscillation (HFO) components resulting from the collapse of cavitation bubbles. Three intensity-related measures were calculated for each HFO burst: its time span; its local root-mean-square (LRMS) value; and the area enveloped by the absolute value of the HFO pressure trace and the time axis, referred to as cavitation impulse. These were treated as stochastic processes, of which the first-order probability density functions (PDFs) were estimated for each test rate. Both the LRMS value and cavitation impulse were log-normal distributed, and the time span was normal distributed. These distribution laws were consistent at different test rates. The present investigation was directed at understanding MHV cavitation as a stochastic process. The results provide a basis for establishing further the statistical relationship between cavitation intensity and time-evolving cavitation damage on MHV surfaces. These data are required to assess and compare the performance of MHVs of different designs.
Calculation Software versus Illustration Software for Teaching Statistics
DEFF Research Database (Denmark)
Mortensen, Peter Stendahl; Boyle, Robin G.
1999-01-01
As personal computers have become more and more powerful, so have the software packages available to us for teaching statistics. This paper investigates what software packages are currently being used by progressive statistics instructors at university level, examines some of the deficiencies...... of such software, and indicates features that statistics instructors wish to have incorporated in software in the future. The basis of the paper is a survey of participants at ICOTS-5 (the Fifth International Conference on Teaching Statistics). These survey results, combined with the software based papers...
Statistical mechanical perturbation theory of solid-vapor interfacial free energy
Kalikmanov, Vitalij Iosifovitsj; Hagmeijer, Rob; Venner, Cornelis H.
2017-01-01
The solid–vapor interfacial free energy γsv plays an important role in a number of physical phenomena, such as adsorption, wetting, and adhesion. We propose a closed form expression for the orientation averaged value of this quantity using a statistical mechanical perturbation approach developed in
Statistical Mechanical Perturbation Theory of Solid−Vapor Interfacial Free Energy
Kalikmanov, V.I.; Hagmeijer, R.; Venner, C.H.
2017-01-01
The solid–vapor interfacial free energy γsv plays an important role in a number of physical phenomena, such as adsorption, wetting, and adhesion. We propose a closed form expression for the orientation averaged value of this quantity using a statistical mechanical perturbation approach developed in
TensorCalculator: exploring the evolution of mechanical stress in the CCMV capsid
Kononova, Olga; Maksudov, Farkhad; Marx, Kenneth A.; Barsegov, Valeri
2018-01-01
A new computational methodology for the accurate numerical calculation of the Cauchy stress tensor, stress invariants, principal stress components, von Mises and Tresca tensors is developed. The methodology is based on the atomic stress approach which permits the calculation of stress tensors, widely used in continuum mechanics modeling of materials properties, using the output from the MD simulations of discrete atomic and C_α -based coarse-grained structural models of biological particles. The methodology mapped into the software package TensorCalculator was successfully applied to the empty cowpea chlorotic mottle virus (CCMV) shell to explore the evolution of mechanical stress in this mechanically-tested specific example of a soft virus capsid. We found an inhomogeneous stress distribution in various portions of the CCMV structure and stress transfer from one portion of the virus structure to another, which also points to the importance of entropic effects, often ignored in finite element analysis and elastic network modeling. We formulate a criterion for elastic deformation using the first principal stress components. Furthermore, we show that von Mises and Tresca stress tensors can be used to predict the onset of a viral capsid’s mechanical failure, which leads to total structural collapse. TensorCalculator can be used to study stress evolution and dynamics of defects in viral capsids and other large-size protein assemblies.
Statistical mechanical analysis of LMFBR fuel cladding tubes
International Nuclear Information System (INIS)
Poncelet, J.-P.; Pay, A.
1977-01-01
The most important design requirement on fuel pin cladding for LMFBR's is its mechanical integrity. Disruptive factors include internal pressure from mixed oxide fuel fission gas release, thermal stresses and high temperature creep, neutron-induced differential void-swelling as a source of stress in the cladding and irradiation creep of stainless steel material, corrosion by fission products. Under irradiation these load-restraining mechanisms are accentuated by stainless steel embrittlement and strength alterations. To account for the numerous uncertainties involved in the analysis by theoretical models and computer codes statistical tools are unavoidably requested, i.e. Monte Carlo simulation methods. Thanks to these techniques, uncertainties in nominal characteristics, material properties and environmental conditions can be linked up in a correct way and used for a more accurate conceptual design. (Auth.)
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.
Dunne, Lawrence J.; Manos, George
2018-03-01
Although crucial for designing separation processes little is known experimentally about multi-component adsorption isotherms in comparison with pure single components. Very few binary mixture adsorption isotherms are to be found in the literature and information about isotherms over a wide range of gas-phase composition and mechanical pressures and temperature is lacking. Here, we present a quasi-one-dimensional statistical mechanical model of binary mixture adsorption in metal-organic frameworks (MOFs) treated exactly by a transfer matrix method in the osmotic ensemble. The experimental parameter space may be very complex and investigations into multi-component mixture adsorption may be guided by theoretical insights. The approach successfully models breathing structural transitions induced by adsorption giving a good account of the shape of adsorption isotherms of CO2 and CH4 adsorption in MIL-53(Al). Binary mixture isotherms and co-adsorption-phase diagrams are also calculated and found to give a good description of the experimental trends in these properties and because of the wide model parameter range which reproduces this behaviour suggests that this is generic to MOFs. Finally, a study is made of the influence of mechanical pressure on the shape of CO2 and CH4 adsorption isotherms in MIL-53(Al). Quite modest mechanical pressures can induce significant changes to isotherm shapes in MOFs with implications for binary mixture separation processes. This article is part of the theme issue `Modern theoretical chemistry'.
Statistical mechanics of lattice Boson field theory
International Nuclear Information System (INIS)
1976-01-01
A lattice approximation to Euclidean, boson quantum field theory is expressed in terms of the thermodynamic properties of a classical statistical mechanical system near its critical point in a sufficiently general way to permit the inclusion of an anomalous dimension of the vacuum. Using the thermodynamic properties of the Ising model, one can begin to construct nontrivial (containing scattering) field theories in 2, 3 and 4 dimensions. It is argued that, depending on the choice of the bare coupling constant, there are three types of behavior to be expected: the perturbation theory region, the renormalization group fixed point region, and the Ising model region
Statistical mechanics of lattice boson field theory
International Nuclear Information System (INIS)
Baker, G.A. Jr.
1977-01-01
A lattice approximation to Euclidean, boson quantum field theory is expressed in terms of the thermodynamic properties of a classical statistical mechanical system near its critical point in a sufficiently general way to permit the inclusion of an anomalous dimension of the vacuum. Using the thermodynamic properties of the Ising model, one can begin to construct nontrivial (containing scattering) field theories in 2, 3, and 4 dimensions. It is argued that, depending on the choice of the bare coupling constant, there are three types of behavior to be expected: the perturbation theory region, the renormalization group fixed point region, and the Ising model region. 24 references
DEFF Research Database (Denmark)
Steinmann, Casper; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob
2014-01-01
We present NMR shielding constants obtained through quantum mechanical/molecular mechanical (QM/MM) embedding calculations. Contrary to previous reports, we show that a relatively small QM region is sufficient, provided that a high-quality embedding potential is used. The calculated averaged NMR...... shielding constants of both acrolein and acetone solvated in water are based on a number of snapshots extracted from classical molecular dynamics simulations. We focus on the carbonyl chromophore in both molecules, which shows large solvation effects, and we study the convergence of shielding constants...
Statistical mechanics of a cat's cradle
Shen, Tongye; Wolynes, Peter G.
2006-11-01
It is believed that, much like a cat's cradle, the cytoskeleton can be thought of as a network of strings under tension. We show that both regular and random bond-disordered networks having bonds that buckle upon compression exhibit a variety of phase transitions as a function of temperature and extension. The results of self-consistent phonon calculations for the regular networks agree very well with computer simulations at finite temperature. The analytic theory also yields a rigidity onset (mechanical percolation) and the fraction of extended bonds for random networks. There is very good agreement with the simulations by Delaney et al (2005 Europhys. Lett. 72 990). The mean field theory reveals a nontranslationally invariant phase with self-generated heterogeneity of tautness, representing 'antiferroelasticity'.
Directory of Open Access Journals (Sweden)
Evgeni B. Starikov
2018-02-01
Full Text Available This work has shown the way to put the formal statistical-mechanical basement under the hotly debated notion of enthalpy-entropy compensation. The possibility of writing down the universal equation of state based upon the statistical mechanics is discussed here.
On the statistical mechanics of species abundance distributions.
Bowler, Michael G; Kelly, Colleen K
2012-09-01
A central issue in ecology is that of the factors determining the relative abundance of species within a natural community. The proper application of the principles of statistical physics to species abundance distributions (SADs) shows that simple ecological properties could account for the near universal features observed. These properties are (i) a limit on the number of individuals in an ecological guild and (ii) per capita birth and death rates. They underpin the neutral theory of Hubbell (2001), the master equation approach of Volkov et al. (2003, 2005) and the idiosyncratic (extreme niche) theory of Pueyo et al. (2007); they result in an underlying log series SAD, regardless of neutral or niche dynamics. The success of statistical mechanics in this application implies that communities are in dynamic equilibrium and hence that niches must be flexible and that temporal fluctuations on all sorts of scales are likely to be important in community structure. Copyright © 2012 Elsevier Inc. All rights reserved.
Equilibration, thermalisation, and the emergence of statistical mechanics in closed quantum systems.
Gogolin, Christian; Eisert, Jens
2016-05-01
We review selected advances in the theoretical understanding of complex quantum many-body systems with regard to emergent notions of quantum statistical mechanics. We cover topics such as equilibration and thermalisation in pure state statistical mechanics, the eigenstate thermalisation hypothesis, the equivalence of ensembles, non-equilibration dynamics following global and local quenches as well as ramps. We also address initial state independence, absence of thermalisation, and many-body localisation. We elucidate the role played by key concepts for these phenomena, such as Lieb-Robinson bounds, entanglement growth, typicality arguments, quantum maximum entropy principles and the generalised Gibbs ensembles, and quantum (non-)integrability. We put emphasis on rigorous approaches and present the most important results in a unified language.
Seldam, C.A. ten; Groot, S.R. de
1952-01-01
From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of
Statistical mechanics in the context of special relativity. II.
Kaniadakis, G
2005-09-01
The special relativity laws emerge as one-parameter (light speed) generalizations of the corresponding laws of classical physics. These generalizations, imposed by the Lorentz transformations, affect both the definition of the various physical observables (e.g., momentum, energy, etc.), as well as the mathematical apparatus of the theory. Here, following the general lines of [Phys. Rev. E 66, 056125 (2002)], we show that the Lorentz transformations impose also a proper one-parameter generalization of the classical Boltzmann-Gibbs-Shannon entropy. The obtained relativistic entropy permits us to construct a coherent and self-consistent relativistic statistical theory, preserving the main features of the ordinary statistical theory, which is recovered in the classical limit. The predicted distribution function is a one-parameter continuous deformation of the classical Maxwell-Boltzmann distribution and has a simple analytic form, showing power law tails in accordance with the experimental evidence. Furthermore, this statistical mechanics can be obtained as the stationary case of a generalized kinetic theory governed by an evolution equation obeying the H theorem and reproducing the Boltzmann equation of the ordinary kinetics in the classical limit.
A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals.
Sinitskiy, Anton V; Voth, Gregory A
2015-09-07
Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman's imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionist perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantum mechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments.
A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals
International Nuclear Information System (INIS)
Sinitskiy, Anton V.; Voth, Gregory A.
2015-01-01
Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman’s imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionist perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantum mechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments
Ergodic theory, interpretations of probability and the foundations of statistical mechanics
van Lith, J.H.
2001-01-01
The traditional use of ergodic theory in the foundations of equilibrium statistical mechanics is that it provides a link between thermodynamic observables and microcanonical probabilities. First of all, the ergodic theorem demonstrates the equality of microcanonical phase averages and infinite time
Hartmann, Alexander K.; Weigt, Martin
2005-10-01
A concise, comprehensive introduction to the topic of statistical physics of combinatorial optimization, bringing together theoretical concepts and algorithms from computer science with analytical methods from physics. The result bridges the gap between statistical physics and combinatorial optimization, investigating problems taken from theoretical computing, such as the vertex-cover problem, with the concepts and methods of theoretical physics. The authors cover rapid developments and analytical methods that are both extremely complex and spread by word-of-mouth, providing all the necessary basics in required detail. Throughout, the algorithms are shown with examples and calculations, while the proofs are given in a way suitable for graduate students, post-docs, and researchers. Ideal for newcomers to this young, multidisciplinary field.
Statistical methods in the mechanical design of fuel assemblies
Energy Technology Data Exchange (ETDEWEB)
Radsak, C.; Streit, D.; Muench, C.J. [AREVA NP GmbH, Erlangen (Germany)
2013-07-01
The mechanical design of a fuel assembly is still being mainly performed in a de terministic way. This conservative approach is however not suitable to provide a realistic quantification of the design margins with respect to licensing criter ia for more and more demanding operating conditions (power upgrades, burnup increase,..). This quantification can be provided by statistical methods utilizing all available information (e.g. from manufacturing, experience feedback etc.) of the topic under consideration. During optimization e.g. of the holddown system certain objectives in the mechanical design of a fuel assembly (FA) can contradict each other, such as sufficient holddown forces enough to prevent fuel assembly lift-off and reducing the holddown forces to minimize axial loads on the fuel assembly structure to ensure no negative effect on the control rod movement.By u sing a statistical method the fuel assembly design can be optimized much better with respect to these objectives than it would be possible based on a deterministic approach. This leads to a more realistic assessment and safer way of operating fuel assemblies. Statistical models are defined on the one hand by the quanti le that has to be maintained concerning the design limit requirements (e.g. one FA quantile) and on the other hand by the confidence level which has to be met. Using the above example of the holddown force, a feasible quantile can be define d based on the requirement that less than one fuel assembly (quantile > 192/19 3 [%] = 99.5 %) in the core violates the holddown force limit w ith a confidence of 95%. (orig.)
A Note on Burg’s Modified Entropy in Statistical Mechanics
Directory of Open Access Journals (Sweden)
Amritansu Ray
2016-02-01
Full Text Available Burg’s entropy plays an important role in this age of information euphoria, particularly in understanding the emergent behavior of a complex system such as statistical mechanics. For discrete or continuous variable, maximization of Burg’s Entropy subject to its only natural and mean constraint always provide us a positive density function though the Entropy is always negative. On the other hand, Burg’s modified entropy is a better measure than the standard Burg’s entropy measure since this is always positive and there is no computational problem for small probabilistic values. Moreover, the maximum value of Burg’s modified entropy increases with the number of possible outcomes. In this paper, a premium has been put on the fact that if Burg’s modified entropy is used instead of conventional Burg’s entropy in a maximum entropy probability density (MEPD function, the result yields a better approximation of the probability distribution. An important lemma in basic algebra and a suitable example with tables and graphs in statistical mechanics have been given to illustrate the whole idea appropriately.
Statistical mechanics of learning orthogonal signals for general covariance models
International Nuclear Information System (INIS)
Hoyle, David C
2010-01-01
Statistical mechanics techniques have proved to be useful tools in quantifying the accuracy with which signal vectors are extracted from experimental data. However, analysis has previously been limited to specific model forms for the population covariance C, which may be inappropriate for real world data sets. In this paper we obtain new statistical mechanical results for a general population covariance matrix C. For data sets consisting of p sample points in R N we use the replica method to study the accuracy of orthogonal signal vectors estimated from the sample data. In the asymptotic limit of N,p→∞ at fixed α = p/N, we derive analytical results for the signal direction learning curves. In the asymptotic limit the learning curves follow a single universal form, each displaying a retarded learning transition. An explicit formula for the location of the retarded learning transition is obtained and we find marked variation in the location of the retarded learning transition dependent on the distribution of population covariance eigenvalues. The results of the replica analysis are confirmed against simulation
Dirac, Paul Adrien Maurice
1964-01-01
The author of this concise, brilliant series of lectures on mathematical methods in quantum mechanics was one of the shining intellects in the field, winning a Nobel prize in 1933 for his pioneering work in the quantum mechanics of the atom. Beyond that, he developed the transformation theory of quantum mechanics (which made it possible to calculate the statistical distribution of certain variables), was one of the major authors of the quantum theory of radiation, codiscovered the Fermi-Dirac statistics, and predicted the existence of the positron.The four lectures in this book were delivered
Statistical mechanics of driven diffusive systems
Schmittmann, B
1995-01-01
Far-from-equilibrium phenomena, while abundant in nature, are not nearly as well understood as their equilibrium counterparts. On the theoretical side, progress is slowed by the lack of a simple framework, such as the Boltzmann-Gbbs paradigm in the case of equilibrium thermodynamics. On the experimental side, the enormous structural complexity of real systems poses serious obstacles to comprehension. Similar difficulties have been overcome in equilibrium statistical mechanics by focusing on model systems. Even if they seem too simplistic for known physical systems, models give us considerable insight, provided they capture the essential physics. They serve as important theoretical testing grounds where the relationship between the generic physical behavior and the key ingredients of a successful theory can be identified and understood in detail. Within the vast realm of non-equilibrium physics, driven diffusive systems form a subset with particularly interesting properties. As a prototype model for these syst...
Predicted phototoxicities of carbon nano-material by quantum mechanical calculations
The purpose of this research is to develop a predictive model for the phototoxicity potential of carbon nanomaterials (fullerenols and single-walled carbon nanotubes). This model is based on the quantum mechanical (ab initio) calculations on these carbon-based materials and compa...
Recursive integral equations with positive kernel for lattice calculations
International Nuclear Information System (INIS)
Illuminati, F.; Isopi, M.
1990-11-01
A Kirkwood-Salzburg integral equation, with positive defined kernel, for the states of lattice models of statistical mechanics and quantum field theory is derived. The equation is defined in the thermodynamic limit, and its iterative solution is convergent. Moreover, positivity leads to an exact a priori bound on the iteration. The equation's relevance as a reliable algorithm for lattice calculations is therefore suggested, and it is illustrated with a simple application. It should provide a viable alternative to Monte Carlo methods for models of statistical mechanics and lattice gauge theories. 10 refs
Statistical mechanical analysis of the linear vector channel in digital communication
International Nuclear Information System (INIS)
Takeda, Koujin; Hatabu, Atsushi; Kabashima, Yoshiyuki
2007-01-01
A statistical mechanical framework to analyze linear vector channel models in digital wireless communication is proposed for a large system. The framework is a generalization of that proposed for code-division multiple-access systems in Takeda et al (2006 Europhys. Lett. 76 1193) and enables the analysis of the system in which the elements of the channel transfer matrix are statistically correlated with each other. The significance of the proposed scheme is demonstrated by assessing the performance of an existing model of multi-input multi-output communication systems
Non-parametric order statistics method applied to uncertainty propagation in fuel rod calculations
International Nuclear Information System (INIS)
Arimescu, V.E.; Heins, L.
2001-01-01
Advances in modeling fuel rod behavior and accumulations of adequate experimental data have made possible the introduction of quantitative methods to estimate the uncertainty of predictions made with best-estimate fuel rod codes. The uncertainty range of the input variables is characterized by a truncated distribution which is typically a normal, lognormal, or uniform distribution. While the distribution for fabrication parameters is defined to cover the design or fabrication tolerances, the distribution of modeling parameters is inferred from the experimental database consisting of separate effects tests and global tests. The final step of the methodology uses a Monte Carlo type of random sampling of all relevant input variables and performs best-estimate code calculations to propagate these uncertainties in order to evaluate the uncertainty range of outputs of interest for design analysis, such as internal rod pressure and fuel centerline temperature. The statistical method underlying this Monte Carlo sampling is non-parametric order statistics, which is perfectly suited to evaluate quantiles of populations with unknown distribution. The application of this method is straightforward in the case of one single fuel rod, when a 95/95 statement is applicable: 'with a probability of 95% and confidence level of 95% the values of output of interest are below a certain value'. Therefore, the 0.95-quantile is estimated for the distribution of all possible values of one fuel rod with a statistical confidence of 95%. On the other hand, a more elaborate procedure is required if all the fuel rods in the core are being analyzed. In this case, the aim is to evaluate the following global statement: with 95% confidence level, the expected number of fuel rods which are not exceeding a certain value is all the fuel rods in the core except only a few fuel rods. In both cases, the thresholds determined by the analysis should be below the safety acceptable design limit. An indirect
BOOK REVIEW: Statistical Mechanics of Turbulent Flows
Cambon, C.
2004-10-01
This is a handbook for a computational approach to reacting flows, including background material on statistical mechanics. In this sense, the title is somewhat misleading with respect to other books dedicated to the statistical theory of turbulence (e.g. Monin and Yaglom). In the present book, emphasis is placed on modelling (engineering closures) for computational fluid dynamics. The probabilistic (pdf) approach is applied to the local scalar field, motivated first by the nonlinearity of chemical source terms which appear in the transport equations of reacting species. The probabilistic and stochastic approaches are also used for the velocity field and particle position; nevertheless they are essentially limited to Lagrangian models for a local vector, with only single-point statistics, as for the scalar. Accordingly, conventional techniques, such as single-point closures for RANS (Reynolds-averaged Navier-Stokes) and subgrid-scale models for LES (large-eddy simulations), are described and in some cases reformulated using underlying Langevin models and filtered pdfs. Even if the theoretical approach to turbulence is not discussed in general, the essentials of probabilistic and stochastic-processes methods are described, with a useful reminder concerning statistics at the molecular level. The book comprises 7 chapters. Chapter 1 briefly states the goals and contents, with a very clear synoptic scheme on page 2. Chapter 2 presents definitions and examples of pdfs and related statistical moments. Chapter 3 deals with stochastic processes, pdf transport equations, from Kramer-Moyal to Fokker-Planck (for Markov processes), and moments equations. Stochastic differential equations are introduced and their relationship to pdfs described. This chapter ends with a discussion of stochastic modelling. The equations of fluid mechanics and thermodynamics are addressed in chapter 4. Classical conservation equations (mass, velocity, internal energy) are derived from their
Statistical mechanics, gravity, and Euclidean theory
International Nuclear Information System (INIS)
Fursaev, Dmitri V.
2002-01-01
A review of computations of free energy for Gibbs states on stationary but not static gravitational and gauge backgrounds is given. On these backgrounds wave equations for free fields are reduced to eigenvalue problems which depend non-linearly on the spectral parameter. We present a method to deal with such problems. In particular, we demonstrate how some results of the spectral theory of second-order elliptic operators, such as heat kernel asymptotics, can be extended to a class of non-linear spectral problems. The method is used to trace down the relation between the canonical definition of the free energy based on summation over the modes and the covariant definition given in Euclidean quantum gravity. As an application, high-temperature asymptotics of the free energy and of the thermal part of the stress-energy tensor in the presence of rotation are derived. We also discuss statistical mechanics in the presence of Killing horizons where canonical and Euclidean theories are related in a non-trivial way
Quantum Statistical Mechanics, L-Series and Anabelian Geometry I: Partition Functions
Marcolli, Matilde; Cornelissen, Gunther
2014-01-01
The zeta function of a number field can be interpreted as the partition function of an associated quantum statistical mechanical (QSM) system, built from abelian class field theory. We introduce a general notion of isomorphism of QSM-systems and prove that it preserves (extremal) KMS equilibrium
PREFACE: Counting Complexity: An international workshop on statistical mechanics and combinatorics
de Gier, Jan; Warnaar, Ole
2006-07-01
On 10-15 July 2005 the conference `Counting Complexity: An international workshop on statistical mechanics and combinatorics' was held on Dunk Island, Queensland, Australia in celebration of Tony Guttmann's 60th birthday. Dunk Island provided the perfect setting for engaging in almost all of Tony's life-long passions: swimming, running, food, wine and, of course, plenty of mathematics and physics. The conference was attended by many of Tony's close scientific friends from all over the world, and most talks were presented by his past and present collaborators. This volume contains the proceedings of the meeting and consists of 24 refereed research papers in the fields of statistical mechanics, condensed matter physics and combinatorics. These papers provide an excellent illustration of the breadth and scope of Tony's work. The very first contribution, written by Stu Whittington, contains an overview of the many scientific achievements of Tony over the past 40 years in mathematics and physics. The organizing committee, consisting of Richard Brak, Aleks Owczarek, Jan de Gier, Emma Lockwood, Andrew Rechnitzer and Ole Warnaar, gratefully acknowledges the Australian Mathematical Society (AustMS), the Australian Mathematical Sciences Institute (AMSI), the ARC Centre of Excellence for Mathematics and Statistics of Complex Systems (MASCOS), the ARC Complex Open Systems Research Network (COSNet), the Institute of Physics (IOP) and the Department of Mathematics and Statistics of The University of Melbourne for financial support in organizing the conference. Tony, we hope that your future years in mathematics will be numerous. Count yourself lucky! Tony Guttman
A fracture- mechanics calculation of crack growth rate for a gas turbine blade
International Nuclear Information System (INIS)
Mirzaei, M.; Karimi, R.
2002-01-01
The existence of thermo-mechanical stresses, due to the frequent start-ups and shutdowns of gas turbines. Combined with high working temperatures may cause creep and fatigue failure of the blades. This paper describes a fracture-mechanics life assessment of a gas turbine blade. Initially, the distributions of thermal and mechanical stresses were obtained by using the finite element method. Accordingly; the crack modeling was performed in a high stress region at the suction side surface of the blade. Several crack growth increments were observed and the related crack tip parameters were calculated. Finally; the creep-fatigue crack growth in each cycle was calculated and the total number of start-stop cycles was determined
From inverse problems to learning: a Statistical Mechanics approach
Baldassi, Carlo; Gerace, Federica; Saglietti, Luca; Zecchina, Riccardo
2018-01-01
We present a brief introduction to the statistical mechanics approaches for the study of inverse problems in data science. We then provide concrete new results on inferring couplings from sampled configurations in systems characterized by an extensive number of stable attractors in the low temperature regime. We also show how these result are connected to the problem of learning with realistic weak signals in computational neuroscience. Our techniques and algorithms rely on advanced mean-field methods developed in the context of disordered systems.
On the geometry of the spin-statistics connection in quantum mechanics
Energy Technology Data Exchange (ETDEWEB)
Reyes, A.
2006-07-01
The Spin-Statistics theorem states that the statistics of a system of identical particles is determined by their spin: Particles of integer spin are Bosons (i.e. obey Bose-Einstein statistics), whereas particles of half-integer spin are Fermions (i.e. obey Fermi-Dirac statistics). Since the original proof by Fierz and Pauli, it has been known that the connection between Spin and Statistics follows from the general principles of relativistic Quantum Field Theory. In spite of this, there are different approaches to Spin-Statistics and it is not clear whether the theorem holds under assumptions that are different, and even less restrictive, than the usual ones (e.g. Lorentz-covariance). Additionally, in Quantum Mechanics there is a deep relation between indistinguishability and the geometry of the configuration space. This is clearly illustrated by Gibbs' paradox. Therefore, for many years efforts have been made in order to find a geometric proof of the connection between Spin and Statistics. Recently, various proposals have been put forward, in which an attempt is made to derive the Spin-Statistics connection from assumptions different from the ones used in the relativistic, quantum field theoretic proofs. Among these, there is the one due to Berry and Robbins (BR), based on the postulation of a certain single-valuedness condition, that has caused a renewed interest in the problem. In the present thesis, we consider the problem of indistinguishability in Quantum Mechanics from a geometric-algebraic point of view. An approach is developed to study configuration spaces Q having a finite fundamental group, that allows us to describe different geometric structures of Q in terms of spaces of functions on the universal cover of Q. In particular, it is shown that the space of complex continuous functions over the universal cover of Q admits a decomposition into C(Q)-submodules, labelled by the irreducible representations of the fundamental group of Q, that can be
Statistical Model Calculations for (n,γ Reactions
Directory of Open Access Journals (Sweden)
Beard Mary
2015-01-01
Full Text Available Hauser-Feshbach (HF cross sections are of enormous importance for a wide range of applications, from waste transmutation and nuclear technologies, to medical applications, and nuclear astrophysics. It is a well-observed result that diﬀerent nuclear input models sensitively aﬀect HF cross section calculations. Less well known however are the eﬀects on calculations originating from model-specific implementation details (such as level density parameter, matching energy, back-shift and giant dipole parameters, as well as eﬀects from non-model aspects, such as experimental data truncation and transmission function energy binning. To investigate the eﬀects or these various aspects, Maxwellian-averaged neutron capture cross sections have been calculated for approximately 340 nuclei. The relative eﬀects of these model details will be discussed.
Computer program for calculation of ideal gas thermodynamic data
Gordon, S.; Mc Bride, B. J.
1968-01-01
Computer program calculates ideal gas thermodynamic properties for any species for which molecular constant data is available. Partial functions and derivatives from formulas based on statistical mechanics are provided by the program which is written in FORTRAN 4 and MAP.
Heterogeneous Rock Simulation Using DIP-Micromechanics-Statistical Methods
Directory of Open Access Journals (Sweden)
H. Molladavoodi
2018-01-01
Full Text Available Rock as a natural material is heterogeneous. Rock material consists of minerals, crystals, cement, grains, and microcracks. Each component of rock has a different mechanical behavior under applied loading condition. Therefore, rock component distribution has an important effect on rock mechanical behavior, especially in the postpeak region. In this paper, the rock sample was studied by digital image processing (DIP, micromechanics, and statistical methods. Using image processing, volume fractions of the rock minerals composing the rock sample were evaluated precisely. The mechanical properties of the rock matrix were determined based on upscaling micromechanics. In order to consider the rock heterogeneities effect on mechanical behavior, the heterogeneity index was calculated in a framework of statistical method. A Weibull distribution function was fitted to the Young modulus distribution of minerals. Finally, statistical and Mohr–Coulomb strain-softening models were used simultaneously as a constitutive model in DEM code. The acoustic emission, strain energy release, and the effect of rock heterogeneities on the postpeak behavior process were investigated. The numerical results are in good agreement with experimental data.
Energy Technology Data Exchange (ETDEWEB)
Hamilton, D.C.; Ree, F.H.
1987-07-01
Calculations are reported for the equation-of-state properties of shock-compressed liquid nitrogen. The statistical mechanical, chemical equilibrium calculations, which allow for the simultaneous presence of both the diatomic and monatomic forms of nitrogen, show good agreement with recent dynamic experiments.
International Nuclear Information System (INIS)
Hamilton, D.C.; Ree, F.H.
1987-07-01
Calculations are reported for the equation-of-state properties of shock-compressed liquid nitrogen. The statistical mechanical, chemical equilibrium calculations, which allow for the simultaneous presence of both the diatomic and monatomic forms of nitrogen, show good agreement with recent dynamic experiments
PREFACE: International Workshop on Statistical-Mechanical Informatics 2008 (IW-SMI 2008)
Hayashi, Masahito; Inoue, Jun-ichi; Kabashima, Yoshiyuki; Tanaka, Kazuyuki
2009-01-01
Statistical mechanical informatics (SMI) is an approach that applies physics to information science, in which many-body problems in information processing are tackled using statistical mechanics methods. In the last decade, the use of SMI has resulted in great advances in research into classical information processing, in particular, theories of information and communications, probabilistic inference and combinatorial optimization problems. It is expected that the success of SMI can be extended to quantum systems. The importance of many-body problems is also being recognized in quantum information theory (QIT), for which quantification of entanglement of bipartite systems has recently been almost completely established after considerable effort. SMI and QIT are sufficiently well developed that it is now appropriate to consider applying SMI to quantum systems and developing many-body theory in QIT. This combination of SMI and QIT is highly likely to contribute significantly to the development of both research fields. The International Workshop on Statistical-Mechanical Informatics has been organized in response to this situation. This workshop, held at Sendai International Conference Center, Sendai, Japan, 14-17 September 2008, and sponsored by the Grant-in-Aid for Scientific Research on Priority Areas `Deepening and Expansion of Statistical Mechanical Informatics (DEX-SMI)' (Head investigator: Yoshiyuki Kabashima, Tokyo Institute of Technology) (Project http://dex-smi.sp.dis.titech.ac.jp/DEX-SMI), was intended to provide leading researchers with strong interdisciplinary interests in QIT and SMI with the opportunity to engage in intensive discussions. The aim of the workshop was to expand SMI to quantum systems and QIT research on quantum (entangled) many-body systems, to discuss possible future directions, and to offer researchers the opportunity to exchange ideas that may lead to joint research initiatives. We would like to thank the contributors of the workshop
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
Energy Technology Data Exchange (ETDEWEB)
Murata, Isao [Osaka Univ., Suita (Japan); Mori, Takamasa; Nakagawa, Masayuki; Itakura, Hirofumi
1996-03-01
The method to calculate neutronics parameters of a core composed of randomly distributed spherical fuels has been developed based on a statistical geometry model with a continuous energy Monte Carlo method. This method was implemented in a general purpose Monte Carlo code MCNP, and a new code MCNP-CFP had been developed. This paper describes the model and method how to use it and the validation results. In the Monte Carlo calculation, the location of a spherical fuel is sampled probabilistically along the particle flight path from the spatial probability distribution of spherical fuels, called nearest neighbor distribution (NND). This sampling method was validated through the following two comparisons: (1) Calculations of inventory of coated fuel particles (CFPs) in a fuel compact by both track length estimator and direct evaluation method, and (2) Criticality calculations for ordered packed geometries. This method was also confined by applying to an analysis of the critical assembly experiment at VHTRC. The method established in the present study is quite unique so as to a probabilistic model of the geometry with a great number of spherical fuels distributed randomly. Realizing the speed-up by vector or parallel computations in future, it is expected to be widely used in calculation of a nuclear reactor core, especially HTGR cores. (author).
International Nuclear Information System (INIS)
Zeng Xiancheng; Hu Hao; Hu Xiangqian; Yang Weitao
2009-01-01
A quantum mechanical/molecular mechanical minimum free energy path (QM/MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM/MM-MFEP method describes the thermodynamics of a system on the potential of mean force surface of the solute degrees of freedom. The molecular dynamics (MD) sampling is only carried out with the QM subsystem fixed. It thus avoids 'on-the-fly' QM calculations and thus overcomes the high computational cost in the direct QM/MM MD sampling. In the applications to two metal complexes in aqueous solution, the new QM/MM-MFEP method yielded redox free energies in good agreement with those calculated from the direct QM/MM MD method. Two larger biologically important redox molecules, lumichrome and riboflavin, were further investigated to demonstrate the efficiency of the method. The enhanced efficiency and uncompromised accuracy are especially significant for biochemical systems. The QM/MM-MFEP method thus provides an efficient approach to free energy simulation of complex electron transfer reactions.
Current algebra, statistical mechanics and quantum models
Vilela Mendes, R.
2017-11-01
Results obtained in the past for free boson systems at zero and nonzero temperatures are revisited to clarify the physical meaning of current algebra reducible functionals which are associated to systems with density fluctuations, leading to observable effects on phase transitions. To use current algebra as a tool for the formulation of quantum statistical mechanics amounts to the construction of unitary representations of diffeomorphism groups. Two mathematical equivalent procedures exist for this purpose. One searches for quasi-invariant measures on configuration spaces, the other for a cyclic vector in Hilbert space. Here, one argues that the second approach is closer to the physical intuition when modelling complex systems. An example of application of the current algebra methodology to the pairing phenomenon in two-dimensional fermion systems is discussed.
Transfer Area Mechanical Handling Calculation
International Nuclear Information System (INIS)
Dianda, B.
2004-01-01
This calculation is intended to support the License Application (LA) submittal of December 2004, in accordance with the directive given by DOE correspondence received on the 27th of January 2004 entitled: ''Authorization for Bechtel SAX Company L.L. C. to Include a Bare Fuel Handling Facility and Increased Aging Capacity in the License Application, Contract Number DE-AC--28-01R W12101'' (Arthur, W.J., I11 2004). This correspondence was appended by further Correspondence received on the 19th of February 2004 entitled: ''Technical Direction to Bechtel SAIC Company L.L. C. for Surface Facility Improvements, Contract Number DE-AC--28-OIRW12101; TDL No. 04-024'' (BSC 2004a). These documents give the authorization for a Fuel Handling Facility to be included in the baseline. The purpose of this calculation is to establish preliminary bounding equipment envelopes and weights for the Fuel Handling Facility (FHF) transfer areas equipment. This calculation provides preliminary information only to support development of facility layouts and preliminary load calculations. The limitations of this preliminary calculation lie within the assumptions of section 5 , as this calculation is part of an evolutionary design process. It is intended that this calculation is superseded as the design advances to reflect information necessary to support License Application. The design choices outlined within this calculation represent a demonstration of feasibility and may or may not be included in the completed design. This calculation provides preliminary weight, dimensional envelope, and equipment position in building for the purposes of defining interface variables. This calculation identifies and sizes major equipment and assemblies that dictate overall equipment dimensions and facility interfaces. Sizing of components is based on the selection of commercially available products, where applicable. This is not a specific recommendation for the future use of these components or their
Jambrina, P G; Aoiz, F J; Bulut, N; Smith, Sean C; Balint-Kurti, G G; Hankel, M
2010-02-07
A detailed study of the proton exchange reaction H(+) + D(2)(v = 0, j = 0) --> HD + D(+) on its ground 1(1)A' potential energy surface has been carried out using 'exact' close-coupled quantum mechanical wavepacket (WP-EQM), quasi-classical trajectory (QCT), and statistical quasi-classical trajectory (SQCT) calculations for a range of collision energies starting from the reaction threshold to 1.3 eV. The WP-EQM calculations include all total angular momenta up to J(max) = 50, and therefore the various dynamical observables are converged up to 0.6 eV. It has been found that it is necessary to include all Coriolis couplings to obtain reliable converged results. Reaction probabilities obtained using the different methods are thoroughly compared as a function of the total energy for a series of J values. Comparisons are also made of total reaction cross sections as function of the collision energy, and rate constants. In addition, opacity functions, integral cross sections (ICS) and differential cross sections (DCS) are presented at 102 meV, 201.3 meV and 524.6 meV collision energy. The agreement between the three sets of results is only qualitative. The QCT calculations fail to describe the overall reactivity and most of the dynamical observables correctly. At low collision energies, the QCT method is plagued by the lack of conservation of zero point energy, whilst at higher collision energies and/or total angular momenta, the appearance of an effective repulsive potential associated with the centrifugal motion "over" the well causes a substantial decrease of the reactivity. In turn, the statistical models overestimate the reactivity over the whole range of collision energies as compared with the WP-EQM method. Specifically, at sufficiently high collision energies the reaction cannot be deemed to be statistical and important dynamical effects seem to be present. In general the WP-EQM results lie in between those obtained using the QCT and SQCT methods. One of the main
Kanematsu, Yusuke; Tachikawa, Masanori
2015-05-21
Multicomponent quantum mechanical (MC_QM) calculations with polarizable continuum model (PCM) have been tested against liquid (1)H NMR chemical shifts for a test set of 80 molecules. Improvement from conventional quantum mechanical calculations was achieved for MC_QM calculations. The advantage of the multicomponent scheme could be attributed to the geometrical change from the equilibrium geometry by the incorporation of the hydrogen nuclear quantum effect, while that of PCM can be attributed to the change of the electronic structure according to the polarization by solvent effects.
Statistical mechanics of dense plasmas and implications for the plasma polarization shift
International Nuclear Information System (INIS)
Rogers, F.J.
1984-01-01
A brief description of the statistical mechanics of reacting, dense, plasmas is given. The results do not support a Debye-like polarization shift at low density. It is shown that the electronic charge density factors into a strongly quantum mechanical part, that is not much affected by many body correlations and a weakly quantum mechanical part, that is considerably effected by many body correlations. The few body charge density is obtained from direct solution of the Schroedinger equation and the many body charge density is obtained from the hypernetted chain equation through the introduction of a pseudopotential
Takabe, Satoshi; Hukushima, Koji
2016-05-01
Typical behavior of the linear programming (LP) problem is studied as a relaxation of the minimum vertex cover (min-VC), a type of integer programming (IP) problem. A lattice-gas model on the Erdös-Rényi random graphs of α -uniform hyperedges is proposed to express both the LP and IP problems of the min-VC in the common statistical mechanical model with a one-parameter family. Statistical mechanical analyses reveal for α =2 that the LP optimal solution is typically equal to that given by the IP below the critical average degree c =e in the thermodynamic limit. The critical threshold for good accuracy of the relaxation extends the mathematical result c =1 and coincides with the replica symmetry-breaking threshold of the IP. The LP relaxation for the minimum hitting sets with α ≥3 , minimum vertex covers on α -uniform random graphs, is also studied. Analytic and numerical results strongly suggest that the LP relaxation fails to estimate optimal values above the critical average degree c =e /(α -1 ) where the replica symmetry is broken.
Takabe, Satoshi; Hukushima, Koji
2016-05-01
Typical behavior of the linear programming (LP) problem is studied as a relaxation of the minimum vertex cover (min-VC), a type of integer programming (IP) problem. A lattice-gas model on the Erdös-Rényi random graphs of α-uniform hyperedges is proposed to express both the LP and IP problems of the min-VC in the common statistical mechanical model with a one-parameter family. Statistical mechanical analyses reveal for α=2 that the LP optimal solution is typically equal to that given by the IP below the critical average degree c=e in the thermodynamic limit. The critical threshold for good accuracy of the relaxation extends the mathematical result c=1 and coincides with the replica symmetry-breaking threshold of the IP. The LP relaxation for the minimum hitting sets with α≥3, minimum vertex covers on α-uniform random graphs, is also studied. Analytic and numerical results strongly suggest that the LP relaxation fails to estimate optimal values above the critical average degree c=e/(α-1) where the replica symmetry is broken.
Statistical mechanics of relativistic spin-1 bosons in a magnetic field
International Nuclear Information System (INIS)
Daicic, J.; Frankel, N.E.
1993-01-01
This paper investigates the statistical mechanics of a gas of spin-1 particles with pair creation in a homogeneous magnetic field. It is shown that expansions for the thermodynamic potential and magnetization in fields below the mass scale of the constituent particles are well behaved. However, when the field is at or above the mass scale, an intrinsic pathology of the single-particle energy spectrum manifests itself in the statistical mechanics of the system. Whilst for the spin-0 and spin-1/2 analog of this system there seemed to be no barrier ab initio to the field strength, the nature of the vacuum, and the role of interactions, were always borne in mind as matters to be considered in a high-order treatment, particularly when the field was at or above the mass scale. In the spin-1 case, the pathology in the single-particle energy spectrum heralds this from the beginning, and seems to be a warning that a single particle non-interacting picture of physics at high energies needs some reconsideration. 10 refs
Statistical Mechanics of Thin Spherical Shells
Directory of Open Access Journals (Sweden)
Andrej Košmrlj
2017-01-01
Full Text Available We explore how thermal fluctuations affect the mechanics of thin amorphous spherical shells. In flat membranes with a shear modulus, thermal fluctuations increase the bending rigidity and reduce the in-plane elastic moduli in a scale-dependent fashion. This is still true for spherical shells. However, the additional coupling between the shell curvature, the local in-plane stretching modes, and the local out-of-plane undulations leads to novel phenomena. In spherical shells, thermal fluctuations produce a radius-dependent negative effective surface tension, equivalent to applying an inward external pressure. By adapting renormalization group calculations to allow for a spherical background curvature, we show that while small spherical shells are stable, sufficiently large shells are crushed by this thermally generated “pressure.” Such shells can be stabilized by an outward osmotic pressure, but the effective shell size grows nonlinearly with increasing outward pressure, with the same universal power-law exponent that characterizes the response of fluctuating flat membranes to a uniform tension.
An introduction to conformal invariance in quantum field theory and statistical mechanics
International Nuclear Information System (INIS)
Boyanovsky, D.; Naon, C.M.
1990-01-01
The subject of conformal invariance provides an extraordinarly successful and productive symbiosis between statistical mechanics and quantum field theory. The main goal of this paper, which is tailored to a wide audience, is to give an introduction to such vast subject (C.P.)
Statistical mechanics of magnetized pair Fermi gas
International Nuclear Information System (INIS)
Daicic, J.; Frankel, N.E.; Kowalenko, V.
1993-01-01
Following previous work on the magnetized pair Bose gas this contribution presents the statistical mechanics of the charged relativistic Fermi gas with pair creation in d spatial dimensions. Initially, the gas in no external fields is studied. As a result, expansions for the various thermodynamic functions are obtained in both the μ/m→0 (neutrino) limit, and about the point μ/m =1, where μ is the chemical potential. The thermodynamics of a gas of quantum-number conserving massless fermions is also discussed. Then a complete study of the pair Fermi gas in a homogeneous magnetic field, is presented investigating the behavior of the magnetization over a wide range of field strengths. The inclusion of pairs leads to new results for the net magnetization due to the paramagnetic moment of the spins and the diamagnetic Landau orbits. 20 refs
Two statistical mechanics aspects of complex networks
Thurner, Stefan; Biely, Christoly
2006-12-01
By adopting an ensemble interpretation of non-growing rewiring networks, network theory can be reduced to a counting problem of possible network states and an identification of their associated probabilities. We present two scenarios of how different rewirement schemes can be used to control the state probabilities of the system. In particular, we review how by generalizing the linking rules of random graphs, in combination with superstatistics and quantum mechanical concepts, one can establish an exact relation between the degree distribution of any given network and the nodes’ linking probability distributions. In a second approach, we control state probabilities by a network Hamiltonian, whose characteristics are motivated by biological and socio-economical statistical systems. We demonstrate that a thermodynamics of networks becomes a fully consistent concept, allowing to study e.g. ‘phase transitions’ and computing entropies through thermodynamic relations.
Statistical learning: a powerful mechanism that operates by mere exposure.
Aslin, Richard N
2017-01-01
How do infants learn so rapidly and with little apparent effort? In 1996, Saffran, Aslin, and Newport reported that 8-month-old human infants could learn the underlying temporal structure of a stream of speech syllables after only 2 min of passive listening. This demonstration of what was called statistical learning, involving no instruction, reinforcement, or feedback, led to dozens of confirmations of this powerful mechanism of implicit learning in a variety of modalities, domains, and species. These findings reveal that infants are not nearly as dependent on explicit forms of instruction as we might have assumed from studies of learning in which children or adults are taught facts such as math or problem solving skills. Instead, at least in some domains, infants soak up the information around them by mere exposure. Learning and development in these domains thus appear to occur automatically and with little active involvement by an instructor (parent or teacher). The details of this statistical learning mechanism are discussed, including how exposure to specific types of information can, under some circumstances, generalize to never-before-observed information, thereby enabling transfer of learning. WIREs Cogn Sci 2017, 8:e1373. doi: 10.1002/wcs.1373 For further resources related to this article, please visit the WIREs website. © 2016 Wiley Periodicals, Inc.
Young’s modulus calculations for cellulose Iß by MM3 and quantum mechanics
Quantum mechanics (QM) and molecular mechanics (MM) calculations were performed to elucidate Young’s moduli for a series of cellulose Iß models. Computations using the second generation empirical force field MM3 with a disaccharide cellulose model, 1,4'-O-dimethyl-ß-cellobioside (DMCB), and an analo...
Teaching Statistics Online Using "Excel"
Jerome, Lawrence
2011-01-01
As anyone who has taught or taken a statistics course knows, statistical calculations can be tedious and error-prone, with the details of a calculation sometimes distracting students from understanding the larger concepts. Traditional statistics courses typically use scientific calculators, which can relieve some of the tedium and errors but…
International Nuclear Information System (INIS)
Gonchar, N.S.
1986-01-01
This paper presents a mathematical method developed for investigating a class of systems of infinite-dimensional integral equations which have application in statistical mechanics. Necessary and sufficient conditions are obtained for the uniqueness and bifurcation of the solution of this class of systems of equations. Problems of equilibrium statistical mechanics are considered on the basis of this method
From statistic mechanic outside equilibrium to transport equations
International Nuclear Information System (INIS)
Balian, R.
1995-01-01
This lecture notes give a synthetic view on the foundations of non-equilibrium statistical mechanics. The purpose is to establish the transport equations satisfied by the relevant variables, starting from the microscopic dynamics. The Liouville representation is introduced, and a projection associates with any density operator , for given choice of relevant observables, a reduced density operator. An exact integral-differential equation for the relevant variables is thereby derived. A short-memory approximation then yields the transport equations. A relevant entropy which characterizes the coarseness of the description is associated with each level of description. As an illustration, the classical gas, with its three levels of description and with the Chapman-Enskog method, is discussed. (author). 3 figs., 5 refs
Mechanical stress calculations for toroidal field coils by the finite element method
International Nuclear Information System (INIS)
Soell, M.; Jandl, O.; Gorenflo, H.
1976-09-01
After discussing fundamental relationships of the finite element method, this report describes the calculation steps worked out for mechanical stress calculations in the case of magnetic forces and forces produced by thermal expansion or compression of toroidal field coils using the SOLID SAP IV computer program. The displacement and stress analysis are based on the 20-node isoparametric solid element. The calculation of the nodal forces produced by magnetic body forces are discussed in detail. The computer programs, which can be used generally for mesh generation and determination of the nodal forces, are published elsewhere. (orig.) [de
Directory of Open Access Journals (Sweden)
Yves Lecarpentier
2017-10-01
Full Text Available A. Huxley’s equations were used to determine the mechanical properties of muscle myosin II (MII at the molecular level, as well as the probability of the occurrence of the different stages in the actin–myosin cycle. It was then possible to use the formalism of statistical mechanics with the grand canonical ensemble to calculate numerous thermodynamic parameters such as entropy, internal energy, affinity, thermodynamic flow, thermodynamic force, and entropy production rate. This allows us to compare the thermodynamic parameters of a non-muscle contractile system, such as the normal human placenta, with those of different striated skeletal muscles (soleus and extensor digitalis longus as well as the heart muscle and smooth muscles (trachea and uterus in the rat. In the human placental tissues, it was observed that the kinetics of the actin–myosin crossbridges were considerably slow compared with those of smooth and striated muscular systems. The entropy production rate was also particularly low in the human placental tissues, as compared with that observed in smooth and striated muscular systems. This is partly due to the low thermodynamic flow found in the human placental tissues. However, the unitary force of non-muscle myosin (NMII generated by each crossbridge cycle in the myofibroblasts of the human placental tissues was similar in magnitude to that of MII in the myocytes of both smooth and striated muscle cells. Statistical mechanics represents a powerful tool for studying the thermodynamics of all contractile muscle and non-muscle systems.
Maximum entropy principle and hydrodynamic models in statistical mechanics
International Nuclear Information System (INIS)
Trovato, M.; Reggiani, L.
2012-01-01
This review presents the state of the art of the maximum entropy principle (MEP) in its classical and quantum (QMEP) formulation. Within the classical MEP we overview a general theory able to provide, in a dynamical context, the macroscopic relevant variables for carrier transport in the presence of electric fields of arbitrary strength. For the macroscopic variables the linearized maximum entropy approach is developed including full-band effects within a total energy scheme. Under spatially homogeneous conditions, we construct a closed set of hydrodynamic equations for the small-signal (dynamic) response of the macroscopic variables. The coupling between the driving field and the energy dissipation is analyzed quantitatively by using an arbitrary number of moments of the distribution function. Analogously, the theoretical approach is applied to many one-dimensional n + nn + submicron Si structures by using different band structure models, different doping profiles, different applied biases and is validated by comparing numerical calculations with ensemble Monte Carlo simulations and with available experimental data. Within the quantum MEP we introduce a quantum entropy functional of the reduced density matrix, the principle of quantum maximum entropy is then asserted as fundamental principle of quantum statistical mechanics. Accordingly, we have developed a comprehensive theoretical formalism to construct rigorously a closed quantum hydrodynamic transport within a Wigner function approach. The theory is formulated both in thermodynamic equilibrium and nonequilibrium conditions, and the quantum contributions are obtained by only assuming that the Lagrange multipliers can be expanded in powers of ħ 2 , being ħ the reduced Planck constant. In particular, by using an arbitrary number of moments, we prove that: i) on a macroscopic scale all nonlocal effects, compatible with the uncertainty principle, are imputable to high-order spatial derivatives both of the
Statistical mechanics of flux lines in high-temperature superconductors
International Nuclear Information System (INIS)
Dasgupta, C.
1992-01-01
The shortness of the low temperature coherence lengths of high T c materials leads to new mechanisms of pinning of flux lines. Lattice periodic modulations of the order parameters itself acts to pin vortex lines in regions of the unit cell were the order parameter is small. A presentation of flux creep and flux noise at low temperature and magnetic fields in terms of motion of simple metastable defects on flux lines is made, with a calculation of flux lattice melting. 12 refs
Calculation of quantum-mechanical system energy spectra using path integrals
International Nuclear Information System (INIS)
Evseev, A.M.; Dmitriev, V.P.
1977-01-01
A solution of the Feynman quantum-mechanical integral connecting a wave function (psi (x, t)) at a moment t+tau (tau → 0) with the wave function at the moment t is provided by complex variable substitution and subsequent path integration. Time dependence of the wave function is calculated by the Monte Carlo method. The Fourier inverse transformation of the wave function by path integration calculated has been applied to determine the energy spectra. Energy spectra are presented of a hydrogen atom derived from wave function psi (x, t) at different x, as well as boson energy spectra of He, Li, and Be atoms obtained from psi (x, t) at X = O
Thermodynamics and statistical mechanics an integrated approach
Shell, M Scott
2015-01-01
Learn classical thermodynamics alongside statistical mechanics with this fresh approach to the subjects. Molecular and macroscopic principles are explained in an integrated, side-by-side manner to give students a deep, intuitive understanding of thermodynamics and equip them to tackle future research topics that focus on the nanoscale. Entropy is introduced from the get-go, providing a clear explanation of how the classical laws connect to the molecular principles, and closing the gap between the atomic world and thermodynamics. Notation is streamlined throughout, with a focus on general concepts and simple models, for building basic physical intuition and gaining confidence in problem analysis and model development. Well over 400 guided end-of-chapter problems are included, addressing conceptual, fundamental, and applied skill sets. Numerous worked examples are also provided together with handy shaded boxes to emphasize key concepts, making this the complete teaching package for students in chemical engineer...
International Nuclear Information System (INIS)
Haken, H.
1980-01-01
In the development of statistical mechanics we can more or less distinguish between two steps. First of all the main objective of statistical mechanics had been to give thermodynamics a solid theoretical basis starting from the microscopic world. The next step has then been performed in parallel with the development of irreversible thermodynamics dealing with processes close to thermal equilibrium. The problems dealt with here are mainly transport and relaxation processes. Over the past years it has become apparent that there is a third field, namely processes far away from thermal equilibrium. The particular interest in those processes stems from the fact that in such situations order can be generated on a macroscopic scale. The ordered states can be maintained by a flux of energy or matter through, these systems. In the realm of synergetjcs we have studied numerous examples and we now know that the occurrence of many of the ordered structures is governed by the same basic principles. (author)
Sodt, Alexander J; Mei, Ye; König, Gerhard; Tao, Peng; Steele, Ryan P; Brooks, Bernard R; Shao, Yihan
2015-03-05
In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton-Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completely avoided at each configuration. They produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin-luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy.
Zou, Yi; Wang, Fang; Wang, Yan; Guo, Wenjie; Zhang, Yihua; Xu, Qiang; Lai, Yisheng
2017-05-05
Indoleamine 2,3-dioxygenase 1 (IDO1) is regarded as an attractive target for cancer immunotherapy. To rationalize the detailed interactions between IDO1 and its inhibitors at the atomic level, an integrated computational approach by combining molecular mechanics and quantum mechanics methods was employed in this report. Specifically, the binding modes of 20 inhibitors was initially investigated using the induced fit docking (IFD) protocol, which outperformed other two docking protocols in terms of correctly predicting ligand conformations. Secondly, molecular dynamics (MD) simulations and MM/PBSA free energy calculations were employed to determine the dynamic binding process and crucial residues were confirmed through close contact analysis, hydrogen-bond analysis and binding free energy decomposition calculations. Subsequent quantum mechanics and nonbonding interaction analysis were carried out to provide in-depth explanations on the critical role of those key residues, and Arg231 and 7-propionate of the heme group were major contributors to ligand binding, which lowed a great amount of interaction energy. We anticipate that these findings will be valuable for enzymatic studies and rational drug design. Copyright © 2017. Published by Elsevier Masson SAS.
A study on calculation method for mechanical impedance of air spring
International Nuclear Information System (INIS)
Changgeng, Shuai; Penghui, Li; Rustighi, Emiliano
2016-01-01
This paper proposes an approximate analytic method of obtaining the mechanical impedance of air spring. The sound pressure distribution in cylindrical air spring is calculated based on the linear air wave theory. The influences of different boundary conditions on the acoustic pressure field distribution in cylindrical air spring are analysed. A 1-order ordinary differential matrix equation for the state vector of revolutionary shells under internal pressure is derived based on the non-moment theory of elastic thin shell. Referring to the transfer matrix method, a kind of expanded homogeneous capacity high precision integration method is introduced to solve the non-homogeneous matrix differential equation. Combined the solved stress field of shell with the calculated sound pressure field in air spring under the displacement harmonic excitation, the approximate analytical expression of the input and transfer mechanical impedance for the air spring can be achieved. The numerical simulation with the Comsol Multiphysics software verifies the correctness of theoretical analysis result. (paper)
Nonequilibrium statistical mechanics and stochastic thermodynamics of small systems
International Nuclear Information System (INIS)
Tu Zhanchun
2014-01-01
Thermodynamics is an old subject. The research objects in conventional thermodynamics are macroscopic systems with huge number of particles. In recent 30 years, thermodynamics of small systems is a frontier topic in physics. Here we introduce nonequilibrium statistical mechanics and stochastic thermodynamics of small systems. As a case study, we construct a Canot-like cycle of a stochastic heat engine with a single particle controlled by a time-dependent harmonic potential. We find that the efficiency at maximum power is 1 - √T c /T h , where Tc and Th are the temperatures of cold bath and hot bath, respectively. (author)
Statistical mechanics of socio-economic systems with heterogeneous agents
International Nuclear Information System (INIS)
De Martino, Andrea; Marsili, Matteo
2006-01-01
We review the statistical mechanics approach to the study of the emerging collective behaviour of systems of heterogeneous interacting agents. The general framework is presented through examples in such contexts as ecosystem dynamics and traffic modelling. We then focus on the analysis of the optimal properties of large random resource-allocation problems and on Minority Games and related models of speculative trading in financial markets, discussing a number of extensions including multi-asset models, majority games and models with asymmetric information. Finally, we summarize the main conclusions and outline the major open problems and limitations of the approach. (topical review)
Monin, A S
2007-01-01
""If ever a field needed a definitive book, it is the study of turbulence; if ever a book on turbulence could be called definitive, it is this book."" - ScienceWritten by two of Russia's most eminent and productive scientists in turbulence, oceanography, and atmospheric physics, this two-volume survey is renowned for its clarity as well as its comprehensive treatment. The first volume begins with an outline of laminar and turbulent flow. The remainder of the book treats a variety of aspects of turbulence: its statistical and Lagrangian descriptions, shear flows near surfaces and free turbulenc
Calculation of magnetization curves and probability distribution for monoclinic and uniaxial systems
International Nuclear Information System (INIS)
Sobh, Hala A.; Aly, Samy H.; Yehia, Sherif
2013-01-01
We present the application of a simple classical statistical mechanics-based model to selected monoclinic and hexagonal model systems. In this model, we treat the magnetization as a classical vector whose angular orientation is dictated by the laws of equilibrium classical statistical mechanics. We calculate for these anisotropic systems, the magnetization curves, energy landscapes and probability distribution for different sets of relevant parameters and magnetic fields of different strengths and directions. Our results demonstrate a correlation between the most probable orientation of the magnetization vector, the system's parameters, and the external magnetic field. -- Highlights: ► We calculate magnetization curves and probability angular distribution of the magnetization. ► The magnetization curves are consistent with probability results for the studied systems. ► Monoclinic and hexagonal systems behave differently due to their different anisotropies
Dimensionally regularized Tsallis' statistical mechanics and two-body Newton's gravitation
Zamora, J. D.; Rocca, M. C.; Plastino, A.; Ferri, G. L.
2018-05-01
Typical Tsallis' statistical mechanics' quantifiers like the partition function and the mean energy exhibit poles. We are speaking of the partition function Z and the mean energy 〈 U 〉 . The poles appear for distinctive values of Tsallis' characteristic real parameter q, at a numerable set of rational numbers of the q-line. These poles are dealt with dimensional regularization resources. The physical effects of these poles on the specific heats are studied here for the two-body classical gravitation potential.
Generalized quantum statistics
International Nuclear Information System (INIS)
Chou, C.
1992-01-01
In the paper, a non-anyonic generalization of quantum statistics is presented, in which Fermi-Dirac statistics (FDS) and Bose-Einstein statistics (BES) appear as two special cases. The new quantum statistics, which is characterized by the dimension of its single particle Fock space, contains three consistent parts, namely the generalized bilinear quantization, the generalized quantum mechanical description and the corresponding statistical mechanics
The Brandeis Dice Problem and Statistical Mechanics
van Enk, Steven J.
2014-11-01
Jaynes invented the Brandeis Dice Problem as a simple illustration of the MaxEnt (Maximum Entropy) procedure that he had demonstrated to work so well in Statistical Mechanics. I construct here two alternative solutions to his toy problem. One, like Jaynes' solution, uses MaxEnt and yields an analog of the canonical ensemble, but at a different level of description. The other uses Bayesian updating and yields an analog of the micro-canonical ensemble. Both, unlike Jaynes' solution, yield error bars, whose operational merits I discuss. These two alternative solutions are not equivalent for the original Brandeis Dice Problem, but become so in what must, therefore, count as the analog of the thermodynamic limit, M-sided dice with M → ∞. Whereas the mathematical analogies between the dice problem and Stat Mech are quite close, there are physical properties that the former lacks but that are crucial to the workings of the latter. Stat Mech is more than just MaxEnt.
KAPSIES: A program for the calculation of multi-step direct reaction cross sections
International Nuclear Information System (INIS)
Koning, A.J.; Akkermans, J.M.
1994-09-01
We present a program for the calculation of continuum cross sections, sepctra, angular distributions and analyzing powers according to various quantum-mechanical theories for statistical multi-step direct nuclear reactions. (orig.)
Kanji, Gopal K
2006-01-01
This expanded and updated Third Edition of Gopal K. Kanji's best-selling resource on statistical tests covers all the most commonly used tests with information on how to calculate and interpret results with simple datasets. Each entry begins with a short summary statement about the test's purpose, and contains details of the test objective, the limitations (or assumptions) involved, a brief outline of the method, a worked example, and the numerical calculation. 100 Statistical Tests, Third Edition is the one indispensable guide for users of statistical materials and consumers of statistical information at all levels and across all disciplines.
International Nuclear Information System (INIS)
Tsallis, Constantino; Tirnakli, Ugur
2010-01-01
We briefly review central concepts concerning nonextensive statistical mechanics, based on the nonadditive entropy shown. Among others, we focus on possible realizations of the q-generalized Central Limit Theorem, including at the edge of chaos of the logistic map, and for quasi-stationary states of many-body long-range-interacting Hamiltonian systems.
Czech Academy of Sciences Publication Activity Database
Jackson, G.; Nezbeda, Ivo
2011-01-01
Roč. 190, 1 Sp.I:Sl (2011), s. 1-2 ISSN 0026-8976. [Liblice Conference on the Statistical Mechanics of Liquids /8./. Brno, 13.06.2010-18.06.2010] Institutional research plan: CEZ:AV0Z40720504 Keywords : editorial material * theories of liquids * statistical mechanics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.819, year: 2011
Urakami, Masahiro; Miyoshi, Seiji; Okada, Masato
2007-04-01
In the framework of on-line learning, a learning machine might move around a teacher due to the differences in structures or output functions between the teacher and the learning machine. In this paper we analyze the generalization performance of a new student supervised by a moving machine. A model composed of a fixed true teacher, a moving teacher, and a student is treated theoretically using statistical mechanics, where the true teacher is a nonmonotonic perceptron and the others are simple perceptrons. Calculating the generalization errors numerically, we show that the generalization errors of a student can temporarily become smaller than that of a moving teacher and can reach the lowest value, even if the student only uses examples from the moving teacher. However, the generalization error of the student eventually becomes the same value with that of the moving teacher. This behavior is qualitatively different from that of a linear model.
Ingber, Lester
1991-09-01
A series of papers has developed a statistical mechanics of neocortical interactions (SMNI), deriving aggregate behavior of experimentally observed columns of neurons from statistical electrical-chemical properties of synaptic interactions. While not useful to yield insights at the single-neuron level, SMNI has demonstrated its capability in describing large-scale properties of short-term memory and electroencephalographic (EEG) systematics. The necessity of including nonlinear and stochastic structures in this development has been stressed. In this paper, a more stringent test is placed on SMNI: The algebraic and numerical algorithms previously developed in this and similar systems are brought to bear to fit large sets of EEG and evoked-potential data being collected to investigate genetic predispositions to alcoholism and to extract brain ``signatures'' of short-term memory. Using the numerical algorithm of very fast simulated reannealing, it is demonstrated that SMNI can indeed fit these data within experimentally observed ranges of its underlying neuronal-synaptic parameters, and the quantitative modeling results are used to examine physical neocortical mechanisms to discriminate high-risk and low-risk populations genetically predisposed to alcoholism. Since this study is a control to span relatively long time epochs, similar to earlier attempts to establish such correlations, this discrimination is inconclusive because of other neuronal activity which can mask such effects. However, the SMNI model is shown to be consistent with EEG data during selective attention tasks and with neocortical mechanisms describing short-term memory previously published using this approach. This paper explicitly identifies similar nonlinear stochastic mechanisms of interaction at the microscopic-neuronal, mesoscopic-columnar, and macroscopic-regional scales of neocortical interactions. These results give strong quantitative support for an accurate intuitive picture, portraying
Statistical-Mechanical Analysis of Pre-training and Fine Tuning in Deep Learning
Ohzeki, Masayuki
2015-03-01
In this paper, we present a statistical-mechanical analysis of deep learning. We elucidate some of the essential components of deep learning — pre-training by unsupervised learning and fine tuning by supervised learning. We formulate the extraction of features from the training data as a margin criterion in a high-dimensional feature-vector space. The self-organized classifier is then supplied with small amounts of labelled data, as in deep learning. Although we employ a simple single-layer perceptron model, rather than directly analyzing a multi-layer neural network, we find a nontrivial phase transition that is dependent on the number of unlabelled data in the generalization error of the resultant classifier. In this sense, we evaluate the efficacy of the unsupervised learning component of deep learning. The analysis is performed by the replica method, which is a sophisticated tool in statistical mechanics. We validate our result in the manner of deep learning, using a simple iterative algorithm to learn the weight vector on the basis of belief propagation.
Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory
Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.
1990-01-01
New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.
Statistical decay of giant resonances
International Nuclear Information System (INIS)
Dias, H.; Teruya, N.; Wolynec, E.
1986-01-01
Statistical calculations to predict the neutron spectrum resulting from the decay of Giant Resonances are discussed. The dependence of the resutls on the optical potential parametrization and on the level density of the residual nucleus is assessed. A Hauser-Feshbach calculation is performed for the decay of the monople giant resonance in 208 Pb using the experimental levels of 207 Pb from a recent compilation. The calculated statistical decay is in excelent agreement with recent experimental data, showing that the decay of this resonance is dominantly statistical, as predicted by continuum RPA calculations. (Author) [pt
Statistical decay of giant resonances
International Nuclear Information System (INIS)
Dias, H.; Teruya, N.; Wolynec, E.
1986-02-01
Statistical calculations to predict the neutron spectrum resulting from the decay of Giant Resonances are discussed. The dependence of the results on the optical potential parametrization and on the level density of the residual nucleus is assessed. A Hauser-Feshbach calculation is performed for the decay of the monopole giant resonance in 208 Pb using the experimental levels of 207 Pb from a recent compilation. The calculated statistical decay is in excellent agreement with recent experimental data, showing that decay of this resonance is dominantly statistical, as predicted by continuum RPA calculations. (Author) [pt
Condensate statistics in interacting and ideal dilute bose gases
Kocharovsky; Kocharovsky; Scully
2000-03-13
We obtain analytical formulas for the statistics, in particular, for the characteristic function and all cumulants, of the Bose-Einstein condensate in dilute weakly interacting and ideal equilibrium gases in the canonical ensemble via the particle-number-conserving operator formalism of Girardeau and Arnowitt. We prove that the ground-state occupation statistics is not Gaussian even in the thermodynamic limit. We calculate the effect of Bogoliubov coupling on suppression of ground-state occupation fluctuations and show that they are governed by a pair-correlation, squeezing mechanism.
Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton
2013-08-15
Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.
Metamodelling Messages Conveyed in Five Statistical Mechanical Textbooks from 1936 to 2001
Niss, Martin
2009-01-01
Modelling is a significant aspect of doing physics and it is important how this activity is taught. This paper focuses on the explicit or implicit messages about modelling conveyed to the student in the treatments of phase transitions in statistical mechanics textbooks at beginning graduate level. Five textbooks from the 1930s to the present are…
On calculations of the ground state energy in quantum mechanics
International Nuclear Information System (INIS)
Efimov, G.V.
1991-02-01
In nonrelativistic quantum mechanics the Wick-ordering method called the oscillator representation suggested to calculate the ground-state energy for a wide class of potentials allowing the existence of a bound state. The following examples are considered: the orbital excitations of the ground-state in the Coulomb plus linear potential, the Schroedinger equation with a ''relativistic'' kinetic energy √p 2 +m 2 , the Coulomb three-body problem. (author). 22 refs, 2 tabs
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
The improved form of calculation formula for the activities of the components in binary liquids and solid alloys has been derived based on the free volume theory considering excess entropy and Miedema's model for calculating the formation heat of binary alloys. A calculation method of excess thermodynamic functions for binary alloys, the formulas of integral molar excess properties and partial molar excess properties for solid ordered or disordered binary alloys have been developed. The calculated results are in good agreement with the experimental values.
2010-07-01
... 40 Protection of Environment 32 2010-07-01 2010-07-01 false Statistics. 1065.602 Section 1065.602... PROCEDURES Calculations and Data Requirements § 1065.602 Statistics. (a) Overview. This section contains equations and example calculations for statistics that are specified in this part. In this section we use...
International Nuclear Information System (INIS)
Corti, D.S.; Debenedetti, P.G.
1998-01-01
The rigorous statistical mechanics of metastability requires the imposition of internal constraints that prevent access to regions of phase space corresponding to inhomogeneous states. We derive exactly the Helmholtz energy and equation of state of the one-dimensional hard rod fluid under the influence of an internal constraint that places an upper bound on the distance between nearest-neighbor rods. This type of constraint is relevant to the suppression of boiling in a superheated liquid. We determine the effects of this constraint upon the thermophysical properties and internal structure of the hard rod fluid. By adding an infinitely weak and infinitely long-ranged attractive potential to the hard core, the fluid exhibits a first-order vapor-liquid transition. We determine exactly the equation of state of the one-dimensional superheated liquid and show that it exhibits metastable phase equilibrium. We also derive statistical mechanical relations for the equation of state of a fluid under the action of arbitrary constraints, and show the connection between the statistical mechanics of constrained and unconstrained ensembles. copyright 1998 The American Physical Society
International Nuclear Information System (INIS)
Murata, Toru
2003-01-01
The level density parameters are determined to reproduce level structure and/or resonance level spacing of the nucleus. In the statistical compound nucleus model, cross sections to discrete levels decrease abruptly, and continuum level cross section increase strongly above the energy point where the continuum levels switched on. In the present study, for the nucleus which level scheme were well determined up to higher excitation energy more than 10 MeV, discrete level cross sections were calculated and summed up and compared with the cross section to the assumed continuum level corresponding to the discrete levels above several MeV excitation energy. Calculation of the (n, n') cross sections were made with CASTHY code of Moldauer model option using level density parameters determined with former method. It is shown that the assumed continuum cross section is fairly large compared with the summed up cross section. Origins of the discrepancy were discussed. (J.P.N.)
Energy Technology Data Exchange (ETDEWEB)
Gerasimenko, B.F. [V.G. Khlopin Radium Inst., Saint Peterburg (Russian Federation)
1997-03-01
The calculations of integral spectra of prompt neutrons of spontaneous fission of {sup 244}Cm and {sup 246}Cm were carried out. The calculations were done by the Statistical Computer Code Complex SCOFIN applying the Hauser-Feschbach method as applied to the description of the de-excitation of excited fission fragments by means of neutron emission. The emission of dipole gamma-quanta from these fragments was considered as a competing process. The average excitation energy of a fragment was calculated by two-spheroidal model of tangent fragments. The density of levels in an excited fragment was calculated by the Fermi-gas model. The quite satisfactory agreement was reached between theoretical and experimental results obtained in frames of Project measurements. The calculated values of average multiplicities of neutron number were 2,746 for {sup 244}Cm and 2,927 for {sup 246}Cm that was in a good accordance with published experimental figures. (author)
International Nuclear Information System (INIS)
Kucharczyk, M.; Olszewski, S.
1982-01-01
The Grueneisen parameter of alkali halides is calculated by an ab initio quantum-statistical method and then compared with the experimental data. The crystal model applied assumes the crystal ions to be compressible but impenetrable spheres. The ions are described with the aid of a modified Thomas-Fermi theory with exchange. At the next step it is possible to calculate the energy needed to transform the system of the non-interacting ions into the ionic system represented by the crystal lattice. This calculation allows for an ab initio estimate of the parameters entering the Born, or the Born-Mayer, repulsive part of the crystal energy. The parameters are then used in the calculation of the Grueneisen parameter and its dependence on the crystal compression. (author)
DEFF Research Database (Denmark)
Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel
2011-01-01
Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...
A study of outliers in statistical distributions of mechanical properties of structural steels
International Nuclear Information System (INIS)
Oefverbeck, P.; Oestberg, G.
1977-01-01
The safety against failure of pressure vessels can be assessed by statistical methods, so-called probabilistic fracture mechanics. The data base for such estimations is admittedly rather meagre, making it necessary to assume certain conventional statistical distributions. Since the failure rates arrived at are low, for nuclear vessels of the order of 10 - to 10 - per year, the extremes of the variables involved, among other things the mechanical properties of the steel used, are of particular interest. A question sometimes raised is whether outliers, or values exceeding the extremes in the assumed distributions, might occur. In order to explore this possibility a study has been made of strength values of three qualities of structural steels, available in samples of up to about 12,000. Statistical evaluation of these samples with respect to outliers, using standard methods for this purpose, revealed the presence of such outliers in most cases, with a frequency of occurrence of, typically, a few values per thousand, estimated by the methods described. Obviously, statistical analysis alone cannot be expected to shed any light on the causes of outliers. Thus, the interpretation of these results with respect to their implication for the probabilistic estimation of the integrety of pressure vessels must await further studies of a similar nature in which the test specimens corresponding to outliers can be recovered and examined metallographically. For the moment the results should be regarded only as a factor to be considered in discussions of the safety of pressure vessels. (author)
Liu, Peng; Li, Chen; Wang, Dunyou
2017-10-19
The Cl - + CH 3 I → CH 3 Cl + I - reaction in water was studied using combined multilevel quantum mechanism theories and molecular mechanics with an explicit water solvent model. The study shows a significant influence of aqueous solution on the structures of the stationary points along the reaction pathway. A detailed, atomic-level evolution of the reaction mechanism shows a concerted one-bond-broken and one-bond-formed mechanism, as well as a synchronized charge-transfer process. The potentials of mean force calculated with the CCSD(T) and DFT treatments of the solute produce a free activation barrier at 24.5 and 19.0 kcal/mol, respectively, which agrees with the experimental one at 22.0 kcal/mol. The solvent effects have also been quantitatively analyzed: in total, the solvent effects raise the activation energy by 20.2 kcal/mol, which shows a significant impact on this reaction in water.
Cleophas, Ton J
2012-01-01
The first part of this title contained all statistical tests relevant to starting clinical investigations, and included tests for continuous and binary data, power, sample size, multiple testing, variability, confounding, interaction, and reliability. The current part 2 of this title reviews methods for handling missing data, manipulated data, multiple confounders, predictions beyond observation, uncertainty of diagnostic tests, and the problems of outliers. Also robust tests, non-linear modeling , goodness of fit testing, Bhatacharya models, item response modeling, superiority testing, variab
Energy Technology Data Exchange (ETDEWEB)
Cohen, E G.D.
1985-01-01
The following topics were dealt with: walks, walls and ordering in low dimensions; renormalisation of fluids; wetting transition; phases and phase transitions; liquid-vapour interface; statistical mechanics in lattice gauge theory; hydrodynamic instabilities; complex dynamics and chaos; dynamical transitions; phase separation and pattern formation; kinetic theory of clustering; localisation.
Sgrignani, Jacopo; Grazioso, Giovanni; De Amici, Marco
2016-09-13
The fast and constant development of drug resistant bacteria represents a serious medical emergency. To overcome this problem, the development of drugs with new structures and modes of action is urgently needed. In this work, we investigated, at the atomistic level, the mechanisms of hydrolysis of Meropenem by OXA-23, a class D β-lactamase, combining unbiased classical molecular dynamics and umbrella sampling simulations with classical force field-based and quantum mechanics/molecular mechanics potentials. Our calculations provide a detailed structural and dynamic picture of the molecular steps leading to the formation of the Meropenem-OXA-23 covalent adduct, the subsequent hydrolysis, and the final release of the inactive antibiotic. In this mechanistic framework, the predicted activation energy is in good agreement with experimental kinetic measurements, validating the expected reaction path.
Tah, Bidisha; Pal, Prabir; Roy, Sourav; Dutta, Debodyuti; Mishra, Sabyashachi; Ghosh, Manash; Talapatra, G B
2014-08-14
In this article Quantum mechanical (QM) calculations by Density Functional Theory (DFT) have been performed of all amino acids present in bovine insulin. Simulated Raman spectra of those amino acids are compared with their experimental spectra and the major bands are assigned. The results are in good agreement with experiment. We have also verified the DFT results with Quantum mechanical molecular mechanics (QM/MM) results for some amino acids. QM/MM results are very similar with the DFT results. Although the theoretical calculation of individual amino acids are feasible, but the calculated Raman spectrum of whole protein molecule is difficult or even quite impossible task, since it relies on lengthy and costly quantum-chemical computation. However, we have tried to simulate the Raman spectrum of whole protein by adding the proportionate contribution of the Raman spectra of each amino acid present in this protein. In DFT calculations, only the contributions of disulphide bonds between cysteines are included but the contribution of the peptide and hydrogen bonds have not been considered. We have recorded the Raman spectra of bovine insulin using micro-Raman set up. The experimental spectrum is found to be very similar with the resultant simulated Raman spectrum with some exceptions. Copyright © 2014 Elsevier B.V. All rights reserved.
der, R.
1987-01-01
The various approaches to nonequilibrium statistical mechanics may be subdivided into convolution and convolutionless (time-local) ones. While the former, put forward by Zwanzig, Mori, and others, are used most commonly, the latter are less well developed, but have proven very useful in recent applications. The aim of the present series of papers is to develop the time-local picture (TLP) of nonequilibrium statistical mechanics on a new footing and to consider its physical implications for topics such as the formulation of irreversible thermodynamics. The most natural approach to TLP is seen to derive from the Fourier-Laplace transformwidetilde{C}(z)) of pertinent time correlation functions, which on the physical sheet typically displays an essential singularity at z=∞ and a number of macroscopic and microscopic poles in the lower half-plane corresponding to long- and short-lived modes, respectively, the former giving rise to the autonomous macrodynamics, whereas the latter are interpreted as doorway modes mediating the transfer of information from relevant to irrelevant channels. Possible implications of this doorway mode concept for socalled extended irreversible thermodynamics are briefly discussed. The pole structure is used for deriving new kinds of generalized Green-Kubo relations expressing macroscopic quantities, transport coefficients, e.g., by contour integrals over current-current correlation functions obeying Hamiltonian dynamics, the contour integration replacing projection. The conventional Green-Kubo relations valid for conserved quantities only are rederived for illustration. Moreover,widetilde{C}(z) may be expressed by a Laurent series expansion in positive and negative powers of z, from which a rigorous, general, and straightforward method is developed for extracting all macroscopic quantities from so-called secularly divergent expansions ofwidetilde{C}(z) as obtained from the application of conventional many-body techniques to the calculation
Kraus, Jodi; Gupta, Rupal; Yehl, Jenna; Lu, Manman; Case, David A; Gronenborn, Angela M; Akke, Mikael; Polenova, Tatyana
2018-03-22
Magic angle spinning NMR spectroscopy is uniquely suited to probe the structure and dynamics of insoluble proteins and protein assemblies at atomic resolution, with NMR chemical shifts containing rich information about biomolecular structure. Access to this information, however, is problematic, since accurate quantum mechanical calculation of chemical shifts in proteins remains challenging, particularly for 15 N H . Here we report on isotropic chemical shift predictions for the carbohydrate recognition domain of microcrystalline galectin-3, obtained from using hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, implemented using an automated fragmentation approach, and using very high resolution (0.86 Å lactose-bound and 1.25 Å apo form) X-ray crystal structures. The resolution of the X-ray crystal structure used as an input into the AF-NMR program did not affect the accuracy of the chemical shift calculations to any significant extent. Excellent agreement between experimental and computed shifts is obtained for 13 C α , while larger scatter is observed for 15 N H chemical shifts, which are influenced to a greater extent by electrostatic interactions, hydrogen bonding, and solvation.
Aftershock Energy Distribution by Statistical Mechanics Approach
Daminelli, R.; Marcellini, A.
2015-12-01
The aim of our work is to research the most probable distribution of the energy of aftershocks. We started by applying one of the fundamental principles of statistical mechanics that, in case of aftershock sequences, it could be expressed as: the greater the number of different ways in which the energy of aftershocks can be arranged among the energy cells in phase space the more probable the distribution. We assume that each cell in phase space has the same possibility to be occupied, and that more than one cell in the phase space can have the same energy. Seeing that seismic energy is proportional to products of different parameters, a number of different combinations of parameters can produce different energies (e.g., different combination of stress drop and fault area can release the same seismic energy). Let us assume that there are gi cells in the aftershock phase space characterised by the same energy released ɛi. Therefore we can assume that the Maxwell-Boltzmann statistics can be applied to aftershock sequences with the proviso that the judgment on the validity of this hypothesis is the agreement with the data. The aftershock energy distribution can therefore be written as follow: n(ɛ)=Ag(ɛ)exp(-βɛ)where n(ɛ) is the number of aftershocks with energy, ɛ, A and β are constants. Considering the above hypothesis, we can assume g(ɛ) is proportional to ɛ. We selected and analysed different aftershock sequences (data extracted from Earthquake Catalogs of SCEC, of INGV-CNT and other institutions) with a minimum magnitude retained ML=2 (in some cases ML=2.6) and a time window of 35 days. The results of our model are in agreement with the data, except in the very low energy band, where our model resulted in a moderate overestimation.
Pearce, Marcus T
2018-05-11
Music perception depends on internal psychological models derived through exposure to a musical culture. It is hypothesized that this musical enculturation depends on two cognitive processes: (1) statistical learning, in which listeners acquire internal cognitive models of statistical regularities present in the music to which they are exposed; and (2) probabilistic prediction based on these learned models that enables listeners to organize and process their mental representations of music. To corroborate these hypotheses, I review research that uses a computational model of probabilistic prediction based on statistical learning (the information dynamics of music (IDyOM) model) to simulate data from empirical studies of human listeners. The results show that a broad range of psychological processes involved in music perception-expectation, emotion, memory, similarity, segmentation, and meter-can be understood in terms of a single, underlying process of probabilistic prediction using learned statistical models. Furthermore, IDyOM simulations of listeners from different musical cultures demonstrate that statistical learning can plausibly predict causal effects of differential cultural exposure to musical styles, providing a quantitative model of cultural distance. Understanding the neural basis of musical enculturation will benefit from close coordination between empirical neuroimaging and computational modeling of underlying mechanisms, as outlined here. © 2018 The Authors. Annals of the New York Academy of Sciences published by Wiley Periodicals, Inc. on behalf of New York Academy of Sciences.
Statistical trajectory of an approximate EM algorithm for probabilistic image processing
International Nuclear Information System (INIS)
Tanaka, Kazuyuki; Titterington, D M
2007-01-01
We calculate analytically a statistical average of trajectories of an approximate expectation-maximization (EM) algorithm with generalized belief propagation (GBP) and a Gaussian graphical model for the estimation of hyperparameters from observable data in probabilistic image processing. A statistical average with respect to observed data corresponds to a configuration average for the random-field Ising model in spin glass theory. In the present paper, hyperparameters which correspond to interactions and external fields of spin systems are estimated by an approximate EM algorithm. A practical algorithm is described for gray-level image restoration based on a Gaussian graphical model and GBP. The GBP approach corresponds to the cluster variation method in statistical mechanics. Our main result in the present paper is to obtain the statistical average of the trajectory in the approximate EM algorithm by using loopy belief propagation and GBP with respect to degraded images generated from a probability density function with true values of hyperparameters. The statistical average of the trajectory can be expressed in terms of recursion formulas derived from some analytical calculations
A first principle calculation of anisotropic elastic, mechanical and electronic properties of TiB
Zhang, Junqin; Zhao, Bin; Ma, Huihui; Wei, Qun; Yang, Yintang
2018-04-01
The structural, mechanical and electronic properties of the NaCl-type structure TiB are theoretically calculated based on the first principles. The density of states of TiB shows obvious density peaks at -0.70eV. Furthermore, there exists a pseudogap at 0.71eV to the right of the Fermi level. The calculated structural and mechanical parameters (i.e., bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal elastic anisotropy index) were in good agreement both with the previously reported experimental values and theoretical results at zero pressure. The mechanical stability criterion proves that TiB at zero pressure is mechanistically stable and exhibits ductility. The universal anisotropic index and the 3D graphics of Young's modulus are also given in this paper, which indicates that TiB is anisotropy under zero pressure. Moreover, the effects of applied pressures on the structural, mechanical and anisotropic elastic of TiB were studied in the range from 0 to 100GPa. It was found that ductility and anisotropy of TiB were enhanced with the increase of pressure.
Shen, Lin; Yang, Weitao
2016-04-12
We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.
Directory of Open Access Journals (Sweden)
Sheng Wang
2007-10-01
Full Text Available The recent availability of low cost and miniaturized hardware has allowedwireless sensor networks (WSNs to retrieve audio and video data in real worldapplications, which has fostered the development of wireless multimedia sensor networks(WMSNs. Resource constraints and challenging multimedia data volume makedevelopment of efficient algorithms to perform in-network processing of multimediacontents imperative. This paper proposes solving problems in the domain of WMSNs fromthe perspective of multi-agent systems. The multi-agent framework enables flexible networkconfiguration and efficient collaborative in-network processing. The focus is placed ontarget classification in WMSNs where audio information is retrieved by microphones. Todeal with the uncertainties related to audio information retrieval, the statistical approachesof power spectral density estimates, principal component analysis and Gaussian processclassification are employed. A multi-agent negotiation mechanism is specially developed toefficiently utilize limited resources and simultaneously enhance classification accuracy andreliability. The negotiation is composed of two phases, where an auction based approach isfirst exploited to allocate the classification task among the agents and then individual agentdecisions are combined by the committee decision mechanism. Simulation experiments withreal world data are conducted and the results show that the proposed statistical approachesand negotiation mechanism not only reduce memory and computation requi
Seibert, Jakob; Bannwarth, Christoph; Grimme, Stefan
2017-08-30
A fully quantum mechanical (QM) treatment to calculate electronic absorption (UV-vis) and circular dichroism (CD) spectra of typical biomolecules with thousands of atoms is presented. With our highly efficient sTDA-xTB method, spectra averaged along structures from molecular dynamics (MD) simulations can be computed in a reasonable time frame on standard desktop computers. This way, nonequilibrium structure and conformational, as well as purely quantum mechanical effects like charge-transfer or exciton-coupling, are included. Different from other contemporary approaches, the entire system is treated quantum mechanically and neither fragmentation nor system-specific adjustment is necessary. Among the systems considered are a large DNA fragment, oligopeptides, and even entire proteins in an implicit solvent. We propose the method in tandem with experimental spectroscopy or X-ray studies for the elucidation of complex (bio)molecular structures including metallo-proteins like myoglobin.
A statistical mechanical model of economics
Lubbers, Nicholas Edward Williams
Statistical mechanics pursues low-dimensional descriptions of systems with a very large number of degrees of freedom. I explore this theme in two contexts. The main body of this dissertation explores and extends the Yard Sale Model (YSM) of economic transactions using a combination of simulations and theory. The YSM is a simple interacting model for wealth distributions which has the potential to explain the empirical observation of Pareto distributions of wealth. I develop the link between wealth condensation and the breakdown of ergodicity due to nonlinear diffusion effects which are analogous to the geometric random walk. Using this, I develop a deterministic effective theory of wealth transfer in the YSM that is useful for explaining many quantitative results. I introduce various forms of growth to the model, paying attention to the effect of growth on wealth condensation, inequality, and ergodicity. Arithmetic growth is found to partially break condensation, and geometric growth is found to completely break condensation. Further generalizations of geometric growth with growth in- equality show that the system is divided into two phases by a tipping point in the inequality parameter. The tipping point marks the line between systems which are ergodic and systems which exhibit wealth condensation. I explore generalizations of the YSM transaction scheme to arbitrary betting functions to develop notions of universality in YSM-like models. I find that wealth vi condensation is universal to a large class of models which can be divided into two phases. The first exhibits slow, power-law condensation dynamics, and the second exhibits fast, finite-time condensation dynamics. I find that the YSM, which exhibits exponential dynamics, is the critical, self-similar model which marks the dividing line between the two phases. The final chapter develops a low-dimensional approach to materials microstructure quantification. Modern materials design harnesses complex
Statistical mechanics of attractor neural network models with synaptic depression
International Nuclear Information System (INIS)
Igarashi, Yasuhiko; Oizumi, Masafumi; Otsubo, Yosuke; Nagata, Kenji; Okada, Masato
2009-01-01
Synaptic depression is known to control gain for presynaptic inputs. Since cortical neurons receive thousands of presynaptic inputs, and their outputs are fed into thousands of other neurons, the synaptic depression should influence macroscopic properties of neural networks. We employ simple neural network models to explore the macroscopic effects of synaptic depression. Systems with the synaptic depression cannot be analyzed due to asymmetry of connections with the conventional equilibrium statistical-mechanical approach. Thus, we first propose a microscopic dynamical mean field theory. Next, we derive macroscopic steady state equations and discuss the stabilities of steady states for various types of neural network models.
Tight-binding calculation of Ti-Rh--type phase diagram
International Nuclear Information System (INIS)
Sluiter, M.; Turchi, P.; Fu Zezhong; de Fontaine, D.
1988-01-01
Tight-binding electronic band-structure calculations were combined with a free-energy expression from a statistical mechanical method called the cluster-variation method. The effective pair interactions used in the cluster-variation calculation were evaluated by the generalized perturbation method. Only d orbitals were included and the numbers of d electrons per atom were taken to be three for the pure A element and eight for the pure B. A phase diagram was constructed incorporating, for the first time, both fcc and bcc lattices and their simple-ordered superstructures. The calculated diagram agreed reasonably well with those determined empirically for Ti-Rh or Ti-Ir
Statistical evaluation of the mechanical properties of high-volume class F fly ash concretes
Yoon, Seyoon; Monteiro, Paulo J.M.; Macphee, Donald E.; Glasser, Fredrik P.; Imbabi, Mohammed Salah-Eldin
2014-01-01
the authors experimentally and statistically investigated the effects of mix-design factors on the mechanical properties of high-volume class F fly ash concretes. A total of 240 and 32 samples were produced and tested in the laboratory to measure compressive
Activation on occipital lobe in children with abacus mental calculation training: an fMRI study
International Nuclear Information System (INIS)
Shen Xiaojun; Long Jinfeng; Zhao Kunyuan; Li Lixin; Sun Jining; Wang Bin
2011-01-01
Objective: By exploring the activation on occipital lobe in children with and without abacus mental calculation training when they engaged in different calculation tasks with functional magnetic resonance imaging (fMRI), to identify the possible mechanism of occipital lobe in abacus mental calculation. Methods: fMRI was performed in children trained with and without (sixteen in each group) abacus mental calculation when they engaged in addition, subtraction. multiplication, division, and number-object control judging tasks. The data processing and statistical analysis were performed on SPM 2.0 (statistical parametric mapping 2.0) and the related-brain functional areas were identified. The activation on occipital lobe was observed carefully. The difference in activated areas of occipital lobe was statistically significant between two groups engaged in different tasks of calculations (P<0.01). Result: Bilateral occipital lobe, especially in the cuneus and lingual gyrus, were activated in children trained with abacus mental calculation. The main activated area was lingual gyrus in children without abacus mental calculation. Conclusion: The occipital lobe participates visuospatial processing in the abacus mental calculations. The neuromechanism maybe account for the specific activation in occipital lobe. (authors)
Calculation of the viscosity of nuclear waste glass systems
International Nuclear Information System (INIS)
Shah, R.; Behrman, E.C.; Oksoy, D.
1990-01-01
Viscosity is one of the most important processing parameters and one of the most difficult to calculate theoretically, particularly for multicomponent systems like nuclear waste glasses. Here, the authors propose a semi-empirical approach based on the Fulcher equation, involving identification of key variables, for which coefficients are then determined by regression analysis. Results are presented for two glass systems, and compared to results of previous workers and to experiment. The authors also sketch a first-order statistical mechanical perturbation theory calculation for the effects on viscosity of a change in composition of the melt
Taniya, Abraham; Deepthi, Murali; Padmanabhan, Alapat
2018-06-01
Recent calculations on the change in radial dimensions of reacting (growing) polyethylene in the gas phase experiencing Lennard Jones and Kihara type potentials revealed that a single reacting polyethylene molecule does not experience polymer collapse. This implies that a transition that is the converse of what happens when molten polyethylene crystallizes, i.e. it transforms from random coil like structure to folded rigid rod type structure, occurs. The predicted behaviour of growing polyethylene was explained by treating the head of the growing polymer chain as myopic whereas as the whole chain (i.e. when under equilibrium conditions) being treated as having normal vision, i.e. the growing chain does not see the attractive part of the LJ or Kihara Potentials. In this paper we provide further proof for this argument in two ways. Firstly we carry forward the exact enumeration calculations on growing self avoiding walks reported in that paper to larger values of number of steps by using Monte Carlo type calculations. We thereby assign physical significance to the connective constant of self avoiding walks, which until now was treated as a purely abstract mathematical entity. Secondly since a reacting polymer molecule that grows by addition polymerisation sees only one step ahead at a time, we extend this calculation by estimating the average atmosphere for molecules, with repulsive potential only (growing self avoiding walks in two dimensions), that look at two, three, four, five ...steps ahead. Our calculation shows that the arguments used in the previous work are correct.
International Nuclear Information System (INIS)
Garrison, B.J.
1975-08-01
In order to test a collisional pumping model as a mechanism for cooling the 6 cm and 2 cm doublets of interstellar formaldehyde, a quantum mechanical scattering calculation is performed. To obtain the intermolecular interaction between H 2 CO( 1 A 1 ) and He( 1 S) two calculations are performed, a Hartree-Fock (HF) potential surface and a configuration interaction (CI) surface. A basis set of better than ''triple zeta plus polarization'' quality is used to compute the HF portion of the potential energy surface. This portion is highly anisotropic and has a slight attraction arising from induction effects at intermolecular separations around 9 a.u. The HF surface is modified through a series of CI calculations. Correlation is found to have little effect in the strongly anisotropic repulsive region of the interaction potential but dominates the well and long-range regions. The maximum well depth is attained for in-plane approaches of He and lies in the range 35-40 0 K for arbitrary theta at center of mass separation of 7.5 a.u. The entire surface is fit to a spherical harmonic expansion to facilitate scattering applications. (auth)
International Nuclear Information System (INIS)
Pontedeiro, A.C.; Camargo, C.T.M.; Galetti, M.R. da Silva.
1987-01-01
A new procedure is applied to Angra 1 NPP, which is related to DNBR calculations, considering the design parameters statistically: Improved Thermal Design Procedure (ITDP). The ITDP application leads to the determination of uncertainties in the input parameters, the sensitivity factors on DNBR. The DNBR limit and new reactor protection limits. This was done to Angra 1 with the subchannel code COBRA-IIIP. The analysis of limiting accident in terms of DNB confirmed a gain in DNBR margin, and greater operation flexibility of the plant, decreasing unnecessary trips of the reactor. (author) [pt
Understanding advanced statistical methods
Westfall, Peter
2013-01-01
Introduction: Probability, Statistics, and ScienceReality, Nature, Science, and ModelsStatistical Processes: Nature, Design and Measurement, and DataModelsDeterministic ModelsVariabilityParametersPurely Probabilistic Statistical ModelsStatistical Models with Both Deterministic and Probabilistic ComponentsStatistical InferenceGood and Bad ModelsUses of Probability ModelsRandom Variables and Their Probability DistributionsIntroductionTypes of Random Variables: Nominal, Ordinal, and ContinuousDiscrete Probability Distribution FunctionsContinuous Probability Distribution FunctionsSome Calculus-Derivatives and Least SquaresMore Calculus-Integrals and Cumulative Distribution FunctionsProbability Calculation and SimulationIntroductionAnalytic Calculations, Discrete and Continuous CasesSimulation-Based ApproximationGenerating Random NumbersIdentifying DistributionsIntroductionIdentifying Distributions from Theory AloneUsing Data: Estimating Distributions via the HistogramQuantiles: Theoretical and Data-Based Estimate...
Itoyama, Shuhei; Doitomi, Kazuki; Kamachi, Takashi; Shiota, Yoshihito; Yoshizawa, Kazunari
2016-03-21
Enzymatic methane hydroxylation is proposed to efficiently occur at the dinuclear copper site of particulate methane monooxygenase (pMMO), which is an integral membrane metalloenzyme in methanotrophic bacteria. The resting state and a possible peroxo state of the dicopper active site of pMMO are discussed by using combined quantum mechanics and molecular mechanics calculations on the basis of reported X-ray crystal structures of the resting state of pMMO by Rosenzweig and co-workers. The dicopper site has a unique structure, in which one copper is coordinated by two histidine imidazoles and another is chelated by a histidine imidazole and primary amine of an N-terminal histidine. The resting state of the dicopper site is assignable to the mixed-valent Cu(I)Cu(II) state from a computed Cu-Cu distance of 2.62 Å from calculations at the B3LYP-D/TZVP level of theory. A μ-η(2):η(2)-peroxo-Cu(II)2 structure similar to those of hemocyanin and tyrosinase is reasonably obtained by using the resting state structure and dioxygen. Computed Cu-Cu and O-O distances are 3.63 and 1.46 Å, respectively, in the open-shell singlet state. Structural features of the dicopper peroxo species of pMMO are compared with those of hemocyanin and tyrosinase and synthetic dicopper model compounds. Optical features of the μ-η(2):η(2)-peroxo-Cu(II)2 state are calculated and analyzed with TD-DFT calculations.
Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems
Directory of Open Access Journals (Sweden)
Beata Szefler
2014-09-01
Full Text Available In this review article, four ideas are discussed: (a aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b polybenzene networks, from construction to energetic and vibrational spectra computations; (c quantum-mechanical calculations on the repeat units of various P-type crystal networks and (d construction and stability evaluation, at DFTB level of theory, of some exotic allotropes of diamond D5, involved in hyper-graphenes. The overall conclusion was that several of the yet hypothetical molecular nanostructures herein described are serious candidates to the status of real molecules.
Design and structural calculation of nuclear power plant mechanical components
International Nuclear Information System (INIS)
Amaral, J.A.R. do
1986-01-01
The mechanical components of a nuclear power plant must show high quality and safety due to the presence of radioactivity. Besides the perfect functioning during the rigid operating conditions, some postulated loadings are foreseen, like earthquake and loss of coolant accidents, which must be also considered in the design. In this paper, it is intended to describe the design and structural calculations concept and development, the interactions with the piping and civil designs, as well as their influences in the licensing process with the authorities. (Author) [pt
Statistical mechanics provides novel insights into microtubule stability and mechanism of shrinkage.
Directory of Open Access Journals (Sweden)
Ishutesh Jain
2015-02-01
Full Text Available Microtubules are nano-machines that grow and shrink stochastically, making use of the coupling between chemical kinetics and mechanics of its constituent protofilaments (PFs. We investigate the stability and shrinkage of microtubules taking into account inter-protofilament interactions and bending interactions of intrinsically curved PFs. Computing the free energy as a function of PF tip position, we show that the competition between curvature energy, inter-PF interaction energy and entropy leads to a rich landscape with a series of minima that repeat over a length-scale determined by the intrinsic curvature. Computing Langevin dynamics of the tip through the landscape and accounting for depolymerization, we calculate the average unzippering and shrinkage velocities of GDP protofilaments and compare them with the experimentally known results. Our analysis predicts that the strength of the inter-PF interaction (E(s(m has to be comparable to the strength of the curvature energy (E(b(m such that E(s(m - E(b(m ≈ 1kBT, and questions the prevalent notion that unzippering results from the domination of bending energy of curved GDP PFs. Our work demonstrates how the shape of the free energy landscape is crucial in explaining the mechanism of MT shrinkage where the unzippered PFs will fluctuate in a set of partially peeled off states and subunit dissociation will reduce the length.
Statistical calculation of complete events in medium-energy nuclear collisions
International Nuclear Information System (INIS)
Randrup, J.
1984-01-01
Several heavy-ion accelerators throughout the world are presently able to deliver beams of heavy nuclei with kinetic energies in the range from tens to hundreds of MeV per nucleon, the so-called medium or intermediate energy range. At such energies a large number of final channels are open, each consisting of many nuclear fragments. The disassembly of the collision system is expected to be a very complicated process and a detailed dynamical description is beyond their present capability. However, by virtue of the complexity of the process, statistical considerations may be useful. A statistical description of the disassembly yields the least biased expectations about the outcome of a collision process and provides a meaningful reference against which more specific dynamical models, as well as the data, can be discussed. This lecture presents the essential tools for formulating a statistical model for the nuclear disassembly process. The authors consider the quick disassembly (explosion) of a hot nuclear system, a so-called source, into multifragment final states, which complete according to their statistical weight. First some useful notation is introduced. Then the expressions for exclusive and inclusive distributions are given and the factorization of an exclusive distribution into inclusive ones is carried out. In turn, the grand canonical approximation for one-fragment inclusive distributions is introduced. Finally, it is outlined how to generate a statistical sample of complete final states. On this basis, a model for statistical simulation of complete events in medium-energy nuclear collisions has been developed
A unified treatment of dynamics and scattering in classical and quantum statistical mechanics
International Nuclear Information System (INIS)
Prugovecki, E.
1978-01-01
The common formal features of classical and quantum statistical mechanics are investigated at three separate levels: at the level of L 2 spaces of wave-packets on GAMMA-space, of Liouville spaces B 2 consisting of density operators constructed from such wave-packets, and of phase-space representation spaces P of GAMMA distribution functions. It is shown that at the last level the formal similarities become so outstanding that all key quantities in P-space, such as Liouville operators, Hamiltonian functions, position and momentum observables, etc., are represented by expressions which to the zeroth order in (h/2π) coincide in the classical and quantum case, and in some instances coincide completely. Scattering theory on the B 2 Liouville spaces takes on the same formal appearance for classical and quantum statistical mechanics, and to the zeroth order in (h/2π) it coincides in both cases. This makes possible the formulation of a classical approximation to quantum scattering, and of a computational scheme for determining rhosup(out) from rhosup(in) for successive order of (h/2π). (Auth.)
Exploring the Connection Between Sampling Problems in Bayesian Inference and Statistical Mechanics
Pohorille, Andrew
2006-01-01
The Bayesian and statistical mechanical communities often share the same objective in their work - estimating and integrating probability distribution functions (pdfs) describing stochastic systems, models or processes. Frequently, these pdfs are complex functions of random variables exhibiting multiple, well separated local minima. Conventional strategies for sampling such pdfs are inefficient, sometimes leading to an apparent non-ergodic behavior. Several recently developed techniques for handling this problem have been successfully applied in statistical mechanics. In the multicanonical and Wang-Landau Monte Carlo (MC) methods, the correct pdfs are recovered from uniform sampling of the parameter space by iteratively establishing proper weighting factors connecting these distributions. Trivial generalizations allow for sampling from any chosen pdf. The closely related transition matrix method relies on estimating transition probabilities between different states. All these methods proved to generate estimates of pdfs with high statistical accuracy. In another MC technique, parallel tempering, several random walks, each corresponding to a different value of a parameter (e.g. "temperature"), are generated and occasionally exchanged using the Metropolis criterion. This method can be considered as a statistically correct version of simulated annealing. An alternative approach is to represent the set of independent variables as a Hamiltonian system. Considerab!e progress has been made in understanding how to ensure that the system obeys the equipartition theorem or, equivalently, that coupling between the variables is correctly described. Then a host of techniques developed for dynamical systems can be used. Among them, probably the most powerful is the Adaptive Biasing Force method, in which thermodynamic integration and biased sampling are combined to yield very efficient estimates of pdfs. The third class of methods deals with transitions between states described
Statistical mechanics of high-density bond percolation
Timonin, P. N.
2018-05-01
High-density (HD) percolation describes the percolation of specific κ -clusters, which are the compact sets of sites each connected to κ nearest filled sites at least. It takes place in the classical patterns of independently distributed sites or bonds in which the ordinary percolation transition also exists. Hence, the study of series of κ -type HD percolations amounts to the description of classical clusters' structure for which κ -clusters constitute κ -cores nested one into another. Such data are needed for description of a number of physical, biological, and information properties of complex systems on random lattices, graphs, and networks. They range from magnetic properties of semiconductor alloys to anomalies in supercooled water and clustering in biological and social networks. Here we present the statistical mechanics approach to study HD bond percolation on an arbitrary graph. It is shown that the generating function for κ -clusters' size distribution can be obtained from the partition function of the specific q -state Potts-Ising model in the q →1 limit. Using this approach we find exact κ -clusters' size distributions for the Bethe lattice and Erdos-Renyi graph. The application of the method to Euclidean lattices is also discussed.
Kanaan, Natalia; Crehuet, Ramon; Imhof, Petra
2015-09-24
Base excision of mismatched or damaged nucleotides catalyzed by glycosylase enzymes is the first step of the base excision repair system, a machinery preserving the integrity of DNA. Thymine DNA glycosylase recognizes and removes mismatched thymine by cleaving the C1'-N1 bond between the base and the sugar ring. Our quantum mechanical/molecular mechanical calculations of this reaction in human thymine DNA glycosylase reveal a requirement for a positive charge in the active site to facilitate C1'-N1 bond scission: protonation of His151 significantly lowers the free energy barrier for C1'-N1 bond dissociation compared to the situation with neutral His151. Shuttling a proton from His151 to the thymine base further reduces the activation free energy for glycosidic bond cleavage. Classical molecular dynamics simulations of the H151A mutant suggest that the mutation to the smaller, neutral, residue increases the water accessibility of the thymine base, rendering direct proton transfer from the bulk feasible. Quantum mechanical/molecular mechanical calculations of the glycosidic bond cleavage reaction in the H151A mutant show that the activation free energy is slightly lower than in the wild-type enzyme, explaining the experimentally observed higher reaction rates in this mutant.
Statistical mechanics approach to 1-bit compressed sensing
International Nuclear Information System (INIS)
Xu, Yingying; Kabashima, Yoshiyuki
2013-01-01
Compressed sensing is a framework that makes it possible to recover an N-dimensional sparse vector x∈R N from its linear transformation y∈R M of lower dimensionality M 1 -norm-based signal recovery scheme for 1-bit compressed sensing using statistical mechanics methods. We show that the signal recovery performance predicted by the replica method under the replica symmetric ansatz, which turns out to be locally unstable for modes breaking the replica symmetry, is in good consistency with experimental results of an approximate recovery algorithm developed earlier. This suggests that the l 1 -based recovery problem typically has many local optima of a similar recovery accuracy, which can be achieved by the approximate algorithm. We also develop another approximate recovery algorithm inspired by the cavity method. Numerical experiments show that when the density of nonzero entries in the original signal is relatively large the new algorithm offers better performance than the abovementioned scheme and does so with a lower computational cost. (paper)
Wang, Xue; Bi, Dao-wei; Ding, Liang; Wang, Sheng
2007-01-01
The recent availability of low cost and miniaturized hardware has allowed wireless sensor networks (WSNs) to retrieve audio and video data in real world applications, which has fostered the development of wireless multimedia sensor networks (WMSNs). Resource constraints and challenging multimedia data volume make development of efficient algorithms to perform in-network processing of multimedia contents imperative. This paper proposes solving problems in the domain of WMSNs from the perspective of multi-agent systems. The multi-agent framework enables flexible network configuration and efficient collaborative in-network processing. The focus is placed on target classification in WMSNs where audio information is retrieved by microphones. To deal with the uncertainties related to audio information retrieval, the statistical approaches of power spectral density estimates, principal component analysis and Gaussian process classification are employed. A multi-agent negotiation mechanism is specially developed to efficiently utilize limited resources and simultaneously enhance classification accuracy and reliability. The negotiation is composed of two phases, where an auction based approach is first exploited to allocate the classification task among the agents and then individual agent decisions are combined by the committee decision mechanism. Simulation experiments with real world data are conducted and the results show that the proposed statistical approaches and negotiation mechanism not only reduce memory and computation requirements in WMSNs but also significantly enhance classification accuracy and reliability. PMID:28903223
Directory of Open Access Journals (Sweden)
Ion BULAC
2013-05-01
Full Text Available Due to technical deviations, in the elements of the 4R spatial spherical mechanism appear efforts thatadditionally loads the mechanism, efforts that can be determined with the calculation algorithm that will bepresented in this paper
A statistical mechanics model for free-for-all airplane passenger boarding
Steffen, Jason H.
2008-12-01
I discuss a model for free-for-all passenger boarding which is employed by some discount air carriers. The model is based on the principles of statistical mechanics, where each seat in the aircraft has an associated energy which reflects the preferences of travelers. As each passenger enters the airplane they select their seats using Boltzmann statistics, proceed to that location, load their luggage, sit down, and the partition function seen by remaining passengers is modified to reflect this fact. I discuss the various model parameters and make qualitative comparisons of this passenger boarding model with those that involve assigned seats. The model can be used to predict the probability that certain seats will be occupied at different times during the boarding process. These results might provide a useful description of this boarding method. The model is a relatively unusual application of undergraduate level physics and describes a situation familiar to many students and faculty.
A statistical mechanics model for free-for-all airplane passenger boarding
International Nuclear Information System (INIS)
Steffen, Jason H.; Fermilab
2008-01-01
I discuss a model for free-for-all passenger boarding which is employed by some discount air carriers. The model is based on the principles of statistical mechanics where each seat in the aircraft has an associated energy which reflects the preferences of travelers. As each passenger enters the airplane they select their seats using Boltzmann statistics, proceed to that location, load their luggage, sit down, and the partition function seen by remaining passengers is modified to reflect this fact. I discuss the various model parameters and make qualitative comparisons of this passenger boarding model with those that involve assigned seats. The model can be used to predict the probability that certain seats will be occupied at different times during the boarding process. These results might provide a useful description of this boarding method. The model is a relatively unusual application of undergraduate level physics and describes a situation familiar to many students and faculty
A statistical mechanics model for free-for-all airplane passenger boarding
Energy Technology Data Exchange (ETDEWEB)
Steffen, Jason H.; /Fermilab
2008-08-01
I discuss a model for free-for-all passenger boarding which is employed by some discount air carriers. The model is based on the principles of statistical mechanics where each seat in the aircraft has an associated energy which reflects the preferences of travelers. As each passenger enters the airplane they select their seats using Boltzmann statistics, proceed to that location, load their luggage, sit down, and the partition function seen by remaining passengers is modified to reflect this fact. I discuss the various model parameters and make qualitative comparisons of this passenger boarding model with those that involve assigned seats. The model can be used to predict the probability that certain seats will be occupied at different times during the boarding process. These results might provide a useful description of this boarding method. The model is a relatively unusual application of undergraduate level physics and describes a situation familiar to many students and faculty.
Pairing mechanism in Bi-O superconductors: A finite-size chain calculation
International Nuclear Information System (INIS)
Aligia, A.A.; Nunez Regueiro, M.D.; Gagliano, E.R.
1989-01-01
We have studied the pairing mechanism in BiO 3 systems by calculating the binding energy of a pair of holes in finite Bi-O chains, for parameters that simulate three-dimensional behavior. In agreement with previous results using perturbation theory in the hopping t, for covalent Bi-O binding and parameters for which the parent compound has a disproportionate ground state, pairing induced by the presence of biexcitons is obtained for sufficiently large interatomic Coulomb repulsion. The analysis of appropriate correlation functions shows a rapid metallization of the system as t and the number of holes increase. This fact shrinks the region of parameters for which the finite-size calculations can be trusted without further study. The same model for other parameters yields pairing in two other regimes: bipolaronic and magnetic excitonic
Energy Technology Data Exchange (ETDEWEB)
Piepel, Gregory F.; Matzke, Brett D.; Sego, Landon H.; Amidan, Brett G.
2013-04-27
This report discusses the methodology, formulas, and inputs needed to make characterization and clearance decisions for Bacillus anthracis-contaminated and uncontaminated (or decontaminated) areas using a statistical sampling approach. Specifically, the report includes the methods and formulas for calculating the • number of samples required to achieve a specified confidence in characterization and clearance decisions • confidence in making characterization and clearance decisions for a specified number of samples for two common statistically based environmental sampling approaches. In particular, the report addresses an issue raised by the Government Accountability Office by providing methods and formulas to calculate the confidence that a decision area is uncontaminated (or successfully decontaminated) if all samples collected according to a statistical sampling approach have negative results. Key to addressing this topic is the probability that an individual sample result is a false negative, which is commonly referred to as the false negative rate (FNR). The two statistical sampling approaches currently discussed in this report are 1) hotspot sampling to detect small isolated contaminated locations during the characterization phase, and 2) combined judgment and random (CJR) sampling during the clearance phase. Typically if contamination is widely distributed in a decision area, it will be detectable via judgment sampling during the characterization phrase. Hotspot sampling is appropriate for characterization situations where contamination is not widely distributed and may not be detected by judgment sampling. CJR sampling is appropriate during the clearance phase when it is desired to augment judgment samples with statistical (random) samples. The hotspot and CJR statistical sampling approaches are discussed in the report for four situations: 1. qualitative data (detect and non-detect) when the FNR = 0 or when using statistical sampling methods that account
International Nuclear Information System (INIS)
Yeh, L.
1992-01-01
The phase-space-picture approach to quantum non-equilibrium statistical mechanics via the characteristic function of infinite- mode squeezed coherent states is introduced. We use quantum Brownian motion as an example to show how this approach provides an interesting geometrical interpretation of quantum non-equilibrium phenomena
Statistical mechanics of the fashion game on random networks
International Nuclear Information System (INIS)
Sun, YiFan
2016-01-01
A model of fashion on networks is studied. This model consists of two groups of agents that are located on a network and have opposite viewpoints towards being fashionable: behaving consistently with either the majority or the minority of adjacent agents. Checking whether the fashion game has a pure Nash equilibrium (pure NE) is a non-deterministic polynomial complete problem. Using replica-symmetric mean field theory, the largest proportion of satisfied agents and the region where at least one pure NE should exist are determined for several types of random networks. Furthermore, a quantitive analysis of the asynchronous best response dynamics yields the phase diagram of existence and detectability of pure NE in the fashion game on some random networks. (paper: classical statistical mechanics, equilibrium and non-equilibrium).
Anomalous behavior of q-averages in nonextensive statistical mechanics
International Nuclear Information System (INIS)
Abe, Sumiyoshi
2009-01-01
A generalized definition of average, termed the q-average, is widely employed in the field of nonextensive statistical mechanics. Recently, it has however been pointed out that such an average value may behave unphysically under specific deformations of probability distributions. Here, the following three issues are discussed and clarified. Firstly, the deformations considered are physical and may be realized experimentally. Secondly, in view of the thermostatistics, the q-average is unstable in both finite and infinite discrete systems. Thirdly, a naive generalization of the discussion to continuous systems misses a point, and a norm better than the L 1 -norm should be employed for measuring the distance between two probability distributions. Consequently, stability of the q-average is shown not to be established in all of the cases
Statistical-mechanics analysis of Gaussian labeled-unlabeled classification problems
International Nuclear Information System (INIS)
Tanaka, Toshiyuki
2013-01-01
The labeled-unlabeled classification problem in semi-supervised learning is studied via statistical-mechanics approach. We analytically investigate performance of a learner with an equal-weight mixture of two symmetrically-located Gaussians, performing posterior mean estimation of the parameter vector on the basis of a dataset consisting of labeled and unlabeled data generated from the same probability model as that assumed by the learner. Under the assumption of replica symmetry, we have analytically obtained a set of saddle-point equations, which allows us to numerically evaluate performance of the learner. On the basis of the analytical result we have observed interesting phenomena, in particular the coexistence of good and bad solutions, which may happen when the number of unlabeled data is relatively large compared with that of labeled data
A quantum information approach to statistical mechanics
International Nuclear Information System (INIS)
Cuevas, G.
2011-01-01
The field of quantum information and computation harnesses and exploits the properties of quantum mechanics to perform tasks more efficiently than their classical counterparts, or that may uniquely be possible in the quantum world. Its findings and techniques have been applied to a number of fields, such as the study of entanglement in strongly correlated systems, new simulation techniques for many-body physics or, generally, to quantum optics. This thesis aims at broadening the scope of quantum information theory by applying it to problems in statistical mechanics. We focus on classical spin models, which are toy models used in a variety of systems, ranging from magnetism, neural networks, to quantum gravity. We tackle these models using quantum information tools from three different angles. First, we show how the partition function of a class of widely different classical spin models (models in different dimensions, different types of many-body interactions, different symmetries, etc) can be mapped to the partition function of a single model. We prove this by first establishing a relation between partition functions and quantum states, and then transforming the corresponding quantum states to each other. Second, we give efficient quantum algorithms to estimate the partition function of various classical spin models, such as the Ising or the Potts model. The proof is based on a relation between partition functions and quantum circuits, which allows us to determine the quantum computational complexity of the partition function by studying the corresponding quantum circuit. Finally, we outline the possibility of applying quantum information concepts and tools to certain models of dis- crete quantum gravity. The latter provide a natural route to generalize our results, insofar as the central quantity has the form of a partition function, and as classical spin models are used as toy models of matter. (author)
Plasma Soliton Turbulence and Statistical Mechanics
International Nuclear Information System (INIS)
Treumann, R.A.; Pottelette, R.
1999-01-01
Collisionless kinetic plasma turbulence is described approximately in terms of a superposition of non-interacting solitary waves. We discuss the relevance of such a description under astrophysical conditions. Several types of solitary waves may be of interest in this relation as generators of turbulence and turbulent transport. A consistent theory of turbulence can be given only in a few particular cases when the description can be reduced to the Korteweg-de Vries equation or some other simple equation like the Kadomtsev-Petviashvili equation. It turns out that the soliton turbulence is usually energetically harder than the ordinary weakly turbulent plasma description. This implies that interaction of particles with such kinds of turbulence can lead to stronger acceleration than in ordinary turbulence. However, the description in our model is only classical and non-relativistic. Transport in solitary turbulence is most important for drift wave turbulence. Such waves form solitary drift wave vortices which may provide cross-field transport. A more general discussion is given on transport. In a model of Levy flight trapping of particles in solitons (or solitary turbulence) one finds that the residence time of particles in the region of turbulence may be described by a generalized Lorentzian probability distribution. It is shown that under collisionless equilibrium conditions far away from thermal equilibrium such distributions are natural equilibrium distributions. A consistent thermodynamic description of such media can be given in terms of a generalized Lorentzian statistical mechanics and thermodynamics. (author)
Lehoucq, R B; Sears, Mark P
2011-09-01
The purpose of this paper is to derive the energy and momentum conservation laws of the peridynamic nonlocal continuum theory using the principles of classical statistical mechanics. The peridynamic laws allow the consideration of discontinuous motion, or deformation, by relying on integral operators. These operators sum forces and power expenditures separated by a finite distance and so represent nonlocal interaction. The integral operators replace the differential divergence operators conventionally used, thereby obviating special treatment at points of discontinuity. The derivation presented employs a general multibody interatomic potential, avoiding the standard assumption of a pairwise decomposition. The integral operators are also expressed in terms of a stress tensor and heat flux vector under the assumption that these fields are differentiable, demonstrating that the classical continuum energy and momentum conservation laws are consequences of the more general peridynamic laws. An important conclusion is that nonlocal interaction is intrinsic to continuum conservation laws when derived using the principles of statistical mechanics.
Kline, Joshua C.
2014-01-01
Over the past four decades, various methods have been implemented to measure synchronization of motor-unit firings. In this work, we provide evidence that prior reports of the existence of universal common inputs to all motoneurons and the presence of long-term synchronization are misleading, because they did not use sufficiently rigorous statistical tests to detect synchronization. We developed a statistically based method (SigMax) for computing synchronization and tested it with data from 17,736 motor-unit pairs containing 1,035,225 firing instances from the first dorsal interosseous and vastus lateralis muscles—a data set one order of magnitude greater than that reported in previous studies. Only firing data, obtained from surface electromyographic signal decomposition with >95% accuracy, were used in the study. The data were not subjectively selected in any manner. Because of the size of our data set and the statistical rigor inherent to SigMax, we have confidence that the synchronization values that we calculated provide an improved estimate of physiologically driven synchronization. Compared with three other commonly used techniques, ours revealed three types of discrepancies that result from failing to use sufficient statistical tests necessary to detect synchronization. 1) On average, the z-score method falsely detected synchronization at 16 separate latencies in each motor-unit pair. 2) The cumulative sum method missed one out of every four synchronization identifications found by SigMax. 3) The common input assumption method identified synchronization from 100% of motor-unit pairs studied. SigMax revealed that only 50% of motor-unit pairs actually manifested synchronization. PMID:25210152
Farrell, Brian F.; Ioannou, Petros J.
2017-08-01
This paper describes a study of the self-sustaining process in wall turbulence. The study is based on a second order statistical state dynamics model of Couette flow in which the state variables are the streamwise mean flow (first cumulant) and perturbation covariance (second cumulant). This statistical state dynamics model is closed by either setting the third cumulant to zero or by replacing it with a stochastic parametrization. Statistical state dynamics models with this form are referred to as S3T models. S3T models have been shown to self-sustain turbulence with a mean flow and second order perturbation structure similar to that obtained by direct numerical simulation of the equations of motion. The use of a statistical state dynamics model to study the physical mechanisms underlying turbulence has important advantages over the traditional approach of studying the dynamics of individual realizations of turbulence. One advantage is that the analytical structure of S3T statistical state dynamics models isolates the interaction between the mean flow and the perturbation components of the turbulence. Isolation of the interaction between these components reveals how this interaction underlies both the maintenance of the turbulence variance by transfer of energy from the externally driven flow to the perturbation components as well as the enforcement of the observed statistical mean turbulent state by feedback regulation between the mean and perturbation fields. Another advantage of studying turbulence using statistical state dynamics models of S3T form is that the analytical structure of S3T turbulence can be completely characterized. For example, the perturbation component of turbulence in the S3T system is demonstrably maintained by a parametric perturbation growth mechanism in which fluctuation of the mean flow maintains the perturbation field which in turn maintains the mean flow fluctuations in a synergistic interaction. Furthermore, the equilibrium
Finkelstein, Michael O
2015-01-01
This classic text, first published in 1990, is designed to introduce law students, law teachers, practitioners, and judges to the basic ideas of mathematical probability and statistics as they have been applied in the law. The third edition includes over twenty new sections, including the addition of timely topics, like New York City police stops, exonerations in death-sentence cases, projecting airline costs, and new material on various statistical techniques such as the randomized response survey technique, rare-events meta-analysis, competing risks, and negative binomial regression. The book consists of sections of exposition followed by real-world cases and case studies in which statistical data have played a role. The reader is asked to apply the theory to the facts, to calculate results (a hand calculator is sufficient), and to explore legal issues raised by quantitative findings. The authors' calculations and comments are given in the back of the book. As with previous editions, the cases and case stu...
Rumsey, Deborah
2011-01-01
The fun and easy way to get down to business with statistics Stymied by statistics? No fear ? this friendly guide offers clear, practical explanations of statistical ideas, techniques, formulas, and calculations, with lots of examples that show you how these concepts apply to your everyday life. Statistics For Dummies shows you how to interpret and critique graphs and charts, determine the odds with probability, guesstimate with confidence using confidence intervals, set up and carry out a hypothesis test, compute statistical formulas, and more.Tracks to a typical first semester statistics cou
Statistical mechanics of gravitons in a box and the black hole entropy
Viaggiu, Stefano
2017-05-01
This paper is devoted to the study of the statistical mechanics of trapped gravitons obtained by 'trapping' a spherical gravitational wave in a box. As a consequence, a discrete spectrum dependent on the Legendre index ℓ similar to the harmonic oscillator one is obtained and a statistical study is performed. The mean energy 〈 E 〉 results as a sum of two discrete Planck distributions with different dependent frequencies. As an important application, we derive the semiclassical Bekenstein-Hawking entropy formula for a static Schwarzschild black hole by only requiring that the black hole internal energy U is provided by its ADM rest energy, without invoking particular quantum gravity theories. This seriously suggests that the interior of a black hole can be composed of trapped gravitons at a thermodynamical temperature proportional by a factor ≃ 2 to the horizon temperature Th.
The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations
DEFF Research Database (Denmark)
Tripkovic, Vladimir; Skulason, Egill; Siahrostami, Samira
2010-01-01
We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations We find that at low overpotentials the surface is covered with a half dissociated water layer We estimate the barrier for proton transfer to this surface and the barrier...
Thermodynamic and mechanical properties of TiC from ab initio calculation
International Nuclear Information System (INIS)
Dang, D. Y.; Fan, J. L.; Gong, H. R.
2014-01-01
The temperature-dependent thermodynamic and mechanical properties of TiC are systematically investigated by means of a combination of density-functional theory, quasi-harmonic approximation, and thermal electronic excitation. It is found that the quasi-harmonic Debye model should be pertinent to reflect thermodynamic properties of TiC, and the elastic properties of TiC decease almost linearly with the increase of temperature. Calculations also reveal that TiC possesses a pronounced directional pseudogap across the Fermi level, mainly due to the strong hybridization of Ti 3d and C 2p states. Moreover, the strong covalent bonding of TiC would be enhanced (reduced) with the decrease (increase) of temperature, while the change of volume (temperature) should have negligible effect on density of states at the Fermi level. The calculated results agree well with experimental observations in the literature.
Adler, Stephen L
2004-01-01
Quantum mechanics is our most successful physical theory. However, it raises conceptual issues that have perplexed physicists and philosophers of science for decades. This 2004 book develops an approach, based on the proposal that quantum theory is not a complete, final theory, but is in fact an emergent phenomenon arising from a deeper level of dynamics. The dynamics at this deeper level are taken to be an extension of classical dynamics to non-commuting matrix variables, with cyclic permutation inside a trace used as the basic calculational tool. With plausible assumptions, quantum theory is shown to emerge as the statistical thermodynamics of this underlying theory, with the canonical commutation/anticommutation relations derived from a generalized equipartition theorem. Brownian motion corrections to this thermodynamics are argued to lead to state vector reduction and to the probabilistic interpretation of quantum theory, making contact with phenomenological proposals for stochastic modifications to Schr�...
Yang, Xiao-Yong; Lu, Yong; Zheng, Fa-Wei; Zhang, Ping
2015-11-01
Mechanical, electronic, and thermodynamic properties of zirconium carbide have been systematically studied using the ab initio calculations. The calculated equilibrium lattice parameter, bulk modulus, and elastic constants are all well consistent with the experimental data. The electronic band structure indicates that the mixture of C 2p and Zr 4d and 4p orbitals around the Fermi level makes a large covalent contribution to the chemical bonds between the C and Zr atoms. The Bader charge analysis suggests that there are about 1.71 electrons transferred from each Zr atom to its nearest C atom. Therefore, the Zr-C bond displays a mixed ionic/covalent character. The calculated phonon dispersions of ZrC are stable, coinciding with the experimental measurement. A drastic expansion in the volume of ZrC is seen with increasing temperature, while the bulk modulus decreases linearly. Based on the calculated phonon dispersion curves and within the quasi-harmonic approximation, the temperature dependence of the heat capacities is obtained, which gives a good description compared with the available experimental data. Project supported by the National Natural Science Foundation of China (Grant No. 51071032).
The Statistical Mechanics of Ideal MHD Turbulence
Shebalin, John V.
2003-01-01
Turbulence is a universal, nonlinear phenomenon found in all energetic fluid and plasma motion. In particular. understanding magneto hydrodynamic (MHD) turbulence and incorporating its effects in the computation and prediction of the flow of ionized gases in space, for example, are great challenges that must be met if such computations and predictions are to be meaningful. Although a general solution to the "problem of turbulence" does not exist in closed form, numerical integrations allow us to explore the phase space of solutions for both ideal and dissipative flows. For homogeneous, incompressible turbulence, Fourier methods are appropriate, and phase space is defined by the Fourier coefficients of the physical fields. In the case of ideal MHD flows, a fairly robust statistical mechanics has been developed, in which the symmetry and ergodic properties of phase space is understood. A discussion of these properties will illuminate our principal discovery: Coherent structure and randomness co-exist in ideal MHD turbulence. For dissipative flows, as opposed to ideal flows, progress beyond the dimensional analysis of Kolmogorov has been difficult. Here, some possible future directions that draw on the ideal results will also be discussed. Our conclusion will be that while ideal turbulence is now well understood, real turbulence still presents great challenges.
Probabilistic cellular automata: Some statistical mechanical considerations
International Nuclear Information System (INIS)
Lebowitz, J.L.; Maes, C.; Speer, E.R.
1990-01-01
Spin systems evolving in continuous or discrete time under the action of stochastic dynamics are used to model phenomena as diverse as the structure of alloys and the functioning of neural networks. While in some cases the dynamics are secondary, designed to produce a specific stationary measure whose properties one is interested in studying, there are other cases in which the only available information is the dynamical rule. Prime examples of the former are computer simulations, via Glauber dynamics, of equilibrium Gibbs measures with a specified interaction potential. Examples of the latter include various types of majority rule dynamics used as models for pattern recognition and for error-tolerant computations. The present note discusses ways in which techniques found useful in equilibrium statistical mechanics can be applied to a particular class of models of the latter types. These are cellular automata with noise: systems in which the spins are updated stochastically at integer times, simultaneously at all sites of some regular lattice. These models were first investigated in detail in the Soviet literature of the late sixties and early seventies. They are now generally referred to as Stochastic or Probabilistic Cellular Automata (PCA), and may be considered to include deterministic automata (CA) as special limits. 16 refs., 3 figs
Dai, Peng; Jiang, Nan; Tan, Ren-Xiang
2016-01-01
Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states.
Statistics with JMP graphs, descriptive statistics and probability
Goos, Peter
2015-01-01
Peter Goos, Department of Statistics, University ofLeuven, Faculty of Bio-Science Engineering and University ofAntwerp, Faculty of Applied Economics, BelgiumDavid Meintrup, Department of Mathematics and Statistics,University of Applied Sciences Ingolstadt, Faculty of MechanicalEngineering, GermanyThorough presentation of introductory statistics and probabilitytheory, with numerous examples and applications using JMPDescriptive Statistics and Probability provides anaccessible and thorough overview of the most important descriptivestatistics for nominal, ordinal and quantitative data withpartic
Project calculation of the steering mechanism hydraulic servo control in motor vehicles
Directory of Open Access Journals (Sweden)
Zoran Đukan Majkić
2013-10-01
Full Text Available Hydraulic servo controls are designed to facilitate rotation in place without providing increased ppower to steering wheels. In the initial design phase, the dimensions required for control systems are usually obtained through the calculation of their load when wheels rotate in place, where the torque is calculated empirically. The starting point in the project calculation is thus to determine the hydraulic power steering torque torsional resistance which is then used to determine the maximum value of force i.e. the torque on the stering wheel. The calculation of the control system servo control consists of determining the basic parameters, the required pump capacity, the main dimensions of the hub and the pipeline and the conditions for the stability of the system control mechanism. Introduction The aim of the calculation of the steering control system is to determine the basic parameters of its components which ensure the fulfilment of requirements of the control system. Calculations are performed in several stages with a simultaneous detailed constructive analysis of the control system leading to the best variant. At each stage, design and control calculations of the hydraulic servo of the steering mechanism are performed. The design allows the computation to complete the selection of basic dimensions of the amplifer elements, starting from the approved scheme and the basic building loads of approximate values. Calculations control is carried out to clarify the structural solution and to obtain the output characteristics of the control amplifier which are applied in the estimation of potential properties of the structure. Project calculation Baseline data must be sufficiently reliable, ie. must correspond to the construction characteristics of the vehicle design and the control system as well as to service conditions..A proper deterimination of the torque calculation of torsional resistance in wheels is of utmost importance. Moment of
Nuclear material statistical accountancy system
International Nuclear Information System (INIS)
Argentest, F.; Casilli, T.; Franklin, M.
1979-01-01
The statistical accountancy system developed at JRC Ispra is refered as 'NUMSAS', ie Nuclear Material Statistical Accountancy System. The principal feature of NUMSAS is that in addition to an ordinary material balance calcultation, NUMSAS can calculate an estimate of the standard deviation of the measurement error accumulated in the material balance calculation. The purpose of the report is to describe in detail, the statistical model on wich the standard deviation calculation is based; the computational formula which is used by NUMSAS in calculating the standard deviation and the information about nuclear material measurements and the plant measurement system which are required as data for NUMSAS. The material balance records require processing and interpretation before the material balance calculation is begun. The material balance calculation is the last of four phases of data processing undertaken by NUMSAS. Each of these phases is implemented by a different computer program. The activities which are carried out in each phase can be summarised as follows; the pre-processing phase; the selection and up-date phase; the transformation phase, and the computation phase
Statistical mechanics of Fermi-Pasta-Ulam chains with the canonical ensemble
Demirel, Melik C.; Sayar, Mehmet; Atılgan, Ali R.
1997-03-01
Low-energy vibrations of a Fermi-Pasta-Ulam-Β (FPU-Β) chain with 16 repeat units are analyzed with the aid of numerical experiments and the statistical mechanics equations of the canonical ensemble. Constant temperature numerical integrations are performed by employing the cubic coupling scheme of Kusnezov et al. [Ann. Phys. 204, 155 (1990)]. Very good agreement is obtained between numerical results and theoretical predictions for the probability distributions of the generalized coordinates and momenta both of the chain and of the thermal bath. It is also shown that the average energy of the chain scales linearly with the bath temperature.
Statistical mechanics of neocortical interactions. Derivation of short-term-memory capacity
Ingber, Lester
1984-06-01
A theory developed by the author to describe macroscopic neocortical interactions demonstrates that empirical values of chemical and electrical parameters of synaptic interactions establish several minima of the path-integral Lagrangian as a function of excitatory and inhibitory columnar firings. The number of possible minima, their time scales of hysteresis and probable reverberations, and their nearest-neighbor columnar interactions are all consistent with well-established empirical rules of human short-term memory. Thus, aspects of conscious experience are derived from neuronal firing patterns, using modern methods of nonlinear nonequilibrium statistical mechanics to develop realistic explicit synaptic interactions.
Quantum mechanical calculations related to ionization and charge transfer in DNA
International Nuclear Information System (INIS)
Cauët, E; Liévin, J; Valiev, M; Weare, J H
2012-01-01
Ionization and charge migration in DNA play crucial roles in mechanisms of DNA damage caused by ionizing radiation, oxidizing agents and photo-irradiation. Therefore, an evaluation of the ionization properties of the DNA bases is central to the full interpretation and understanding of the elementary reactive processes that occur at the molecular level during the initial exposure and afterwards. Ab initio quantum mechanical (QM) methods have been successful in providing highly accurate evaluations of key parameters, such as ionization energies (IE) of DNA bases. Hence, in this study, we performed high-level QM calculations to characterize the molecular energy levels and potential energy surfaces, which shed light on ionization and charge migration between DNA bases. In particular, we examined the IEs of guanine, the most easily oxidized base, isolated and embedded in base clusters, and investigated the mechanism of charge migration over two and three stacked guanines. The IE of guanine in the human telomere sequence has also been evaluated. We report a simple molecular orbital analysis to explain how modifications in the base sequence are expected to change the efficiency of the sequence as a hole trap. Finally, the application of a hybrid approach combining quantum mechanics with molecular mechanics brings an interesting discussion as to how the native aqueous DNA environment affects the IE threshold of nucleobases.
Song, Xudan; Lu, Jiarui; Lai, Wenzhen
2017-08-02
Herein, we use in-protein quantum mechanical/molecular mechanical (QM/MM) calculations to elucidate the mechanism of dioxygen activation, oxygen atom exchange and substrate epoxidation processes by AsqJ, an Fe II /α-ketoglutarate-dependent dioxygenase (α-KGD) using a 2-His-1-Asp facial triad. Our results demonstrated that the whole reaction proceeds through a quintet surface. The dioxygen activation by AsqJ leads to a quintet penta-coordinated Fe IV -oxo species, which has a square pyramidal geometry with the oxo group trans to His134. This penta-coordinated Fe IV -oxo species is not the reactive one in the substrate epoxidation reaction since its oxo group is pointing away from the target C[double bond, length as m-dash]C bond. Instead, it can undergo the oxo group isomerization followed by water binding or the water binding followed by oxygen atom exchange to form the reactive hexa-coordinated Fe IV -oxo species with the oxo group trans to His211. The calculated parameters of Mössbauer spectra for this hexa-coordinated Fe IV -oxo intermediate are in excellent agreement with the experimental values, suggesting that it is most likely the experimentally trapped species. The calculated energetics indicated that the rate-limiting step is the substrate C[double bond, length as m-dash]C bond activation. This work improves our understanding of the dioxygen activation by α-KGD and provides important structural information about the reactive Fe IV -oxo species.
International Nuclear Information System (INIS)
Chudnovsky, D.V.; Chudnovsky, G.V.
1981-01-01
We consider general expressions of factorized S-matrices with Abelian symmetry expressed in terms of theta-functions. These expressions arise from representations of the Heisenberg group. New examples of factorized S-matrices lead to a large class of completely integrable models of statistical mechanics which generalize the XYZ-model of the eight-vertex model. (orig.)
International Nuclear Information System (INIS)
Liu Qijun; Liu Zhengtang; Feng Liping; Tian Hao
2010-01-01
We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural parameters, mechanical, electronic, chemical bonding and optical properties of cubic BaHfO 3 . The calculated lattice parameter and independent elastic constants are in good agreement with previous theoretical and experimental work. The bulk, shear and Young's modulus, Poisson coefficient, compressibility and Lame constants are obtained using Voigt-Reuss-Hill method and the Debye temperature is estimated using Debye-Grueneisen model, which are consistent with previous results. Electronic and chemical bonding properties have been studied from the calculations of band structure, density of states and charge densities. Furthermore, in order to clarify the mechanism of optical transitions of cubic BaHfO 3 , the complex dielectric function, refractive index, extinction coefficient, reflectivity, absorption efficient, loss function and complex conductivity function are calculated. Then, we have explained the origins of spectral peaks on the basis of the theory of crystal-field and molecular-orbital bonding.
Belof, Jonathan; Orlikowski, Daniel; Wu, Christine; McLaughlin, Keith
2013-06-01
Shock and ramp compression experiments are allowing us to probe condensed matter under extreme conditions where phase transitions and other non-equilibrium aspects can now be directly observed, but first principles simulation of kinetics remains a challenge. A multi-scale approach is presented here, with non-equilibrium statistical mechanical quantities calculated by molecular dynamics (MD) and then leveraged to inform a classical nucleation and growth kinetics model at the hydrodynamic scale. Of central interest is the free energy barrier for the formation of a critical nucleus, with direct NEMD presenting the challenge of relatively long timescales necessary to resolve nucleation. Rather than attempt to resolve the time-dependent nucleation sequence directly, the methodology derived here is built upon the non-equilibrium work theorem in order to bias the formation of a critical nucleus and thus construct the nucleation and growth rates. Having determined these kinetic terms from MD, a hydrodynamics implementation of Kolmogorov-Johnson-Mehl-Avrami (KJMA) kinetics and metastabilty is applied to the dynamic compressive freezing of water and compared with recent ramp compression experiments [Dolan et al., Nature (2007)] Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under Contract DE-AC52-07NA27344.
International Nuclear Information System (INIS)
Theussl, L.; Noguera, S.; Amghar, A.; Desplanques, B.
2003-01-01
The effect of different boost expressions, pertinent to the instant, front and point forms of relativistic quantum mechanics, is considered for the calculation of the ground-state form factor of a two-body system in simple scalar models. Results with a Galilean boost as well as an explicitly covariant calculation based on the Bethe-Salpeter approach are given for comparison. It is found that the present so-called point-form calculations of form factors strongly deviate from all the other ones. This suggests that the formalism which underlies them requires further elaboration. A proposition in this sense is made. (author)
Statistical mechanics of lattice systems a concrete mathematical introduction
Friedli, Sacha
2017-01-01
This motivating textbook gives a friendly, rigorous introduction to fundamental concepts in equilibrium statistical mechanics, covering a selection of specific models, including the Curie–Weiss and Ising models, the Gaussian free field, O(n) models, and models with Kać interactions. Using classical concepts such as Gibbs measures, pressure, free energy, and entropy, the book exposes the main features of the classical description of large systems in equilibrium, in particular the central problem of phase transitions. It treats such important topics as the Peierls argument, the Dobrushin uniqueness, Mermin–Wagner and Lee–Yang theorems, and develops from scratch such workhorses as correlation inequalities, the cluster expansion, Pirogov–Sinai Theory, and reflection positivity. Written as a self-contained course for advanced undergraduate or beginning graduate students, the detailed explanations, large collection of exercises (with solutions), and appendix of mathematical results and concepts also make i...
Statistical mechanics of competitive resource allocation using agent-based models
Chakraborti, Anirban; Challet, Damien; Chatterjee, Arnab; Marsili, Matteo; Zhang, Yi-Cheng; Chakrabarti, Bikas K.
2015-01-01
Demand outstrips available resources in most situations, which gives rise to competition, interaction and learning. In this article, we review a broad spectrum of multi-agent models of competition (El Farol Bar problem, Minority Game, Kolkata Paise Restaurant problem, Stable marriage problem, Parking space problem and others) and the methods used to understand them analytically. We emphasize the power of concepts and tools from statistical mechanics to understand and explain fully collective phenomena such as phase transitions and long memory, and the mapping between agent heterogeneity and physical disorder. As these methods can be applied to any large-scale model of competitive resource allocation made up of heterogeneous adaptive agent with non-linear interaction, they provide a prospective unifying paradigm for many scientific disciplines.
APPLICATION OF APM WINMACHINE SOFTWARE FOR DESIGN AND CALCULATIONS IN MECHANICAL ENGINEERING
Directory of Open Access Journals (Sweden)
L. O. Neduzha
2016-04-01
Full Text Available Purpose.To conduct the research at all stages of design, development, operation, residual operation life determination, namely, preliminary study, action principle choice, design of draft and technical projects, their optimization, preparation of design documentation and control information for automated production, comprehensive engineering analysis, it is required to use the latest computer technologies. Their use can not only present data and information in some way, but also gives the opportunity to effectively and directly interact with the information object that is created or demonstrated. Methodology.To perform engineering calculations associated with the analysis of the strength of machines, mechanisms, constructions one uses both analytical and numerical methods in practice.The most common method for analysing the stress-strain state of object models, obtaining their dynamic and stability characteristics at constant and variable modes of external load is the finite element method, which is implemented in many famous and widespread software products, providing strength calculation of models of machines, mechanisms and structures. Findings.The use of modern software for designing machine parts and various types of their joints and for strength analysis of structures is justified. Colour charts for distribution of stresses, displacement, internal efforts, safety factor and others allow accurate and quick identification of the most dangerous places in the structure. The program also provides an opportunity to «look» inside the elements and see the resulting distribution of internal force factors. Originality.The paper considered the aspects, which are unexplored at present, associated with the current state and prospects of development of industrial production, the use of software package for design and calculations in the mechanical industry. The result of the work is the justification of software application for solving problems that
... HIV Syndicated Content Website Feedback HIV/AIDS Basic Statistics Recommend on Facebook Tweet Share Compartir HIV and ... HIV. Interested in learning more about CDC's HIV statistics? Terms, Definitions, and Calculations Used in CDC HIV ...
Saffran, Jenny R.; Kirkham, Natasha Z.
2017-01-01
Perception involves making sense of a dynamic, multimodal environment. In the absence of mechanisms capable of exploiting the statistical patterns in the natural world, infants would face an insurmountable computational problem. Infant statistical learning mechanisms facilitate the detection of structure. These abilities allow the infant to compute across elements in their environmental input, extracting patterns for further processing and subsequent learning. In this selective review, we summarize findings that show that statistical learning is both a broad and flexible mechanism (supporting learning from different modalities across many different content areas) and input specific (shifting computations depending on the type of input and goal of learning). We suggest that statistical learning not only provides a framework for studying language development and object knowledge in constrained laboratory settings, but also allows researchers to tackle real-world problems, such as multilingualism, the role of ever-changing learning environments, and differential developmental trajectories. PMID:28793812
The non-equilibrium statistical mechanics of a simple geophysical fluid dynamics model
Verkley, Wim; Severijns, Camiel
2014-05-01
Lorenz [1] has devised a dynamical system that has proved to be very useful as a benchmark system in geophysical fluid dynamics. The system in its simplest form consists of a periodic array of variables that can be associated with an atmospheric field on a latitude circle. The system is driven by a constant forcing, is damped by linear friction and has a simple advection term that causes the model to behave chaotically if the forcing is large enough. Our aim is to predict the statistics of Lorenz' model on the basis of a given average value of its total energy - obtained from a numerical integration - and the assumption of statistical stationarity. Our method is the principle of maximum entropy [2] which in this case reads: the information entropy of the system's probability density function shall be maximal under the constraints of normalization, a given value of the average total energy and statistical stationarity. Statistical stationarity is incorporated approximately by using `stationarity constraints', i.e., by requiring that the average first and possibly higher-order time-derivatives of the energy are zero in the maximization of entropy. The analysis [3] reveals that, if the first stationarity constraint is used, the resulting probability density function rather accurately reproduces the statistics of the individual variables. If the second stationarity constraint is used as well, the correlations between the variables are also reproduced quite adequately. The method can be generalized straightforwardly and holds the promise of a viable non-equilibrium statistical mechanics of the forced-dissipative systems of geophysical fluid dynamics. [1] E.N. Lorenz, 1996: Predictability - A problem partly solved, in Proc. Seminar on Predictability (ECMWF, Reading, Berkshire, UK), Vol. 1, pp. 1-18. [2] E.T. Jaynes, 2003: Probability Theory - The Logic of Science (Cambridge University Press, Cambridge). [3] W.T.M. Verkley and C.A. Severijns, 2014: The maximum entropy
Portfolio selection problem with liquidity constraints under non-extensive statistical mechanics
International Nuclear Information System (INIS)
Zhao, Pan; Xiao, Qingxian
2016-01-01
In this study, we consider the optimal portfolio selection problem with liquidity limits. A portfolio selection model is proposed in which the risky asset price is driven by the process based on non-extensive statistical mechanics instead of the classic Wiener process. Using dynamic programming and Lagrange multiplier methods, we obtain the optimal policy and value function. Moreover, the numerical results indicate that this model is considerably different from the model based on the classic Wiener process, the optimal strategy is affected by the non-extensive parameter q, the increase in the investment in the risky asset is faster at a larger parameter q and the increase in wealth is similar.
Non-extensive statistical mechanics and black hole entropy from quantum geometry
Directory of Open Access Journals (Sweden)
Abhishek Majhi
2017-12-01
Full Text Available Using non-extensive statistical mechanics, the BekensteinâHawking area law is obtained from microstates of black holes in loop quantum gravity, for arbitrary real positive values of the BarberoâImmirzi parameter (Î³. The arbitrariness of Î³ is encoded in the strength of the âbiasâ created in the horizon microstates through the coupling with the quantum geometric fields exterior to the horizon. An experimental determination of Î³ will fix this coupling, leaving out the macroscopic area of the black hole to be the only free quantity of the theory.
Quantum statistical model for hot dense matter
International Nuclear Information System (INIS)
Rukhsana Kouser; Tasneem, G.; Saleem Shahzad, M.; Shafiq-ur-Rehman; Nasim, M.H.; Amjad Ali
2015-01-01
In solving numerous applied problems, one needs to know the equation of state, photon absorption coefficient and opacity of substances employed. We present a code for absorption coefficient and opacity calculation based on quantum statistical model. A self-consistent method for the calculation of potential is used. By solving Schrödinger equation with self-consistent potential we find energy spectrum of quantum mechanical system and corresponding wave functions. In addition we find mean occupation numbers of electron states and average charge state of the substance studied. The main processes of interaction of radiation with matter included in our opacity calculation are photon absorption in spectral lines (Bound-bound), photoionization (Bound-free), inverse bremsstrahlung (Free-free), Compton and Thomson scattering. Bound-bound line shape function has contribution from natural, Doppler, fine structure, collisional and stark broadening. To illustrate the main features of the code and its capabilities, calculation of average charge state, absorption coefficient, Rosseland and Planck mean and group opacities of aluminum and iron are presented. Results are satisfactorily compared with the published data. (authors)
Existence and uniqueness of Gibbs states for a statistical mechanical polyacetylene model
International Nuclear Information System (INIS)
Park, Y.M.
1987-01-01
One-dimensional polyacetylene is studied as a model of statistical mechanics. In a semiclassical approximation the system is equivalent to a quantum XY model interacting with unbounded classical spins in one-dimensional lattice space Z. By establishing uniform estimates, an infinite-volume-limit Hilbert space, a strongly continuous time evolution group of unitary operators, and an invariant vector are constructed. Moreover, it is proven that any infinite-limit state satisfies Gibbs conditions. Finally, a modification of Araki's relative entropy method is used to establish the uniqueness of Gibbs states
International Nuclear Information System (INIS)
Beddard, G S; Brockwell, D J
2010-01-01
A statistical calculation is described with which the saw-tooth-like unfolding patterns of concatenated heteropolymeric proteins can be used to estimate the forced unfolding parameters of a previously uncharacterized protein. The chance of observing the various sequences of unfolding events, such as ABAABBB or BBAAABB etc, for two proteins of types A and B is calculated using proteins with various ratios of A and B and at different values of effective unfolding rate constants. If the experimental rate constant for forced unfolding, k 0 , and distance to the transition state x u are known for one protein, then the calculation allows an estimation of values for the other. The predictions are compared with Monte Carlo simulations and experimental data. (communication)
Statistical mechanics of sparse generalization and graphical model selection
International Nuclear Information System (INIS)
Lage-Castellanos, Alejandro; Pagnani, Andrea; Weigt, Martin
2009-01-01
One of the crucial tasks in many inference problems is the extraction of an underlying sparse graphical model from a given number of high-dimensional measurements. In machine learning, this is frequently achieved using, as a penalty term, the L p norm of the model parameters, with p≤1 for efficient dilution. Here we propose a statistical mechanics analysis of the problem in the setting of perceptron memorization and generalization. Using a replica approach, we are able to evaluate the relative performance of naive dilution (obtained by learning without dilution, following by applying a threshold to the model parameters), L 1 dilution (which is frequently used in convex optimization) and L 0 dilution (which is optimal but computationally hard to implement). Whereas both L p diluted approaches clearly outperform the naive approach, we find a small region where L 0 works almost perfectly and strongly outperforms the simpler to implement L 1 dilution
Monteiro, Mayra; Oliveira, Victor; Santos, Francisco; Barros Neto, Eduardo; Silva, Karyn; Silva, Rayane; Henrique, João; Chibério, Abimaelle
2017-08-01
In order to obtain cassava starch films with improved mechanical properties in relation to the synthetic polymer in the packaging production, a complete factorial design 23 was carried out in order to investigate which factor significantly influences the tensile strength of the biofilm. The factors to be investigated were cassava starch, glycerol and modified clay contents. Modified bentonite clay was used as a filling material of the biofilm. Glycerol was the plasticizer used to thermoplastify cassava starch. The factorial analysis suggested a regression model capable of predicting the optimal mechanical property of the cassava starch film from the maximization of the tensile strength. The reliability of the regression model was tested by the correlation established with the experimental data through the following statistical analyse: Pareto graph. The modified clay was the factor of greater statistical significance on the observed response variable, being the factor that contributed most to the improvement of the mechanical property of the starch film. The factorial experiments showed that the interaction of glycerol with both modified clay and cassava starch was significant for the reduction of biofilm ductility. Modified clay and cassava starch contributed to the maximization of biofilm ductility, while glycerol contributed to the minimization.
Energy-level statistics and time relaxation in quantum systems
International Nuclear Information System (INIS)
Gruver, J.L.; Cerdeira, H.A.; Aliaga, J.; Mello, P.A.; Proto, A.N.
1997-05-01
We study a quantum-mechanical system, prepared, at t = 0, in a model state, that subsequently decays into a sea of other states whose energy levels form a discrete spectrum with given statistical properties. An important quantity is the survival probability P(t), defined as the probability, at time t, to find the system in the original model state. Our main purpose is to analyze the influence of the discreteness and statistical properties of the spectrum on the behavior of P(t). Since P(t) itself is a statistical quantity, we restrict our attention to its ensemble average , which is calculated analytically using random-matrix techniques, within certain approximations discussed in the text. We find, for , an exponential decay, followed by a revival, governed by the two-point structure of the statistical spectrum, thus giving a nonzero asymptotic value for large t's. The analytic result compares well with a number of computer simulations, over a time range discussed in the text. (author). 17 refs, 1 fig
Quantum mechanical methods for calculation of force constants
International Nuclear Information System (INIS)
Mullally, D.J.
1985-01-01
The focus of this thesis is upon the calculation of force constants; i.e., the second derivatives of the potential energy with respect to nuclear displacements. This information is useful for the calculation of molecular vibrational modes and frequencies. In addition, it may be used for the location and characterization of equilibrium and transition state geometries. The methods presented may also be applied to the calculation of electric polarizabilities and infrared and Raman vibrational intensities. Two approaches to this problem are studied and evaluated: finite difference methods and analytical techniques. The most suitable method depends on the type and level of theory used to calculate the electronic wave function. Double point displacement finite differencing is often required for accurate calculation of the force constant matrix. These calculations require energy and gradient calculations on both sides of the geometry of interest. In order to speed up these calculations, a novel method is presented that uses geometry dependent information about the wavefunction. A detailed derivation for the analytical evaluation of force constants with a complete active space multiconfiguration self consistent field wave function is presented
Gulvi, Nitin R.; Patel, Priyanka; Badani, Purav M.
2018-04-01
Pathway for dissociation of multihalogenated alkyls is observed to be competitive between molecular and atomic elimination products. Factors such as molecular structure, temperature and pressure are known to influence the same. Hence present work is focussed to explore mechanism and kinetics of atomic (Br) and molecular (HBr and Br2) elimination upon pyrolysis of 1,1- and 1,2-ethyl dibromide (EDB). For this purpose, electronic structure calculations were performed at DFT and CCSD(T) level of theory. In addition to concerted mechanism, an alternate energetically efficient isomerisation pathway has been exploited for molecular elimination. Energy calculations are further complimented by detailed kinetic investigation, over wide range of temperature and pressure, using suitable models like Canonical Transition State Theory, Statistical Adiabatic Channel Model and Troe's formalism. Our calculations suggest high branching ratio for dehydrohalogentation reaction, from both isomers of EDB. Fall off curve depicts good agreement between theoretically estimated and experimentally reported values.
International Nuclear Information System (INIS)
Gross, D.H.E.
2006-01-01
Heat can flow from cold to hot at any phase separation even in macroscopic systems. Therefore also Lynden-Bell's famous gravo-thermal catastrophe must be reconsidered. In contrast to traditional canonical Boltzmann-Gibbs statistics this is correctly described only by microcanonical statistics. Systems studied in chemical thermodynamics (ChTh) by using canonical statistics consist of several homogeneous macroscopic phases. Evidently, macroscopic statistics as in chemistry cannot and should not be applied to non-extensive or inhomogeneous systems like nuclei or galaxies. Nuclei are small and inhomogeneous. Multifragmented nuclei are even more inhomogeneous and the fragments even smaller. Phase transitions of first order and especially phase separations therefore cannot be described by a (homogeneous) canonical ensemble. Taking this serious, fascinating perspectives open for statistical nuclear fragmentation as test ground for the basic principles of statistical mechanics, especially of phase transitions, without the use of the thermodynamic limit. Moreover, there is also a lot of similarity between the accessible phase space of fragmenting nuclei and inhomogeneous multistellar systems. This underlines the fundamental significance for statistical physics in general. (orig.)
The statistical mechanics of the classical two-dimensional Coulomb gas is exactly solved
International Nuclear Information System (INIS)
Samaj, L
2003-01-01
The model under consideration is a classical 2D Coulomb gas of pointlike positive and negative unit charges, interacting via a logarithmic potential. In the whole stability range of temperatures, the equilibrium statistical mechanics of this fluid model is exactly solvable via an equivalence with the integrable 2D sine-Gordon field theory. The exact solution includes the bulk thermodynamics, special cases of the surface thermodynamics and the large-distance asymptotic behaviour of the two-body correlation functions
Semiclassical statistical mechanics of fluids
International Nuclear Information System (INIS)
Singh, Y.; Sinha, S.K.
1981-01-01
The problem of calculating the equilibrium properties of fluids in the semiclassical limit when the quantum effects are small is studied. Particle distribution functions and thermodynamic quantities are defined in terms of the Slater sum and methods for evaluating the Slater sum are discussed. It is shown that the expansion method employing the usual Wigner-Kirkwood or Hemmer-Jancovici series is not suitable to treat the properties of the condensed state. Using the grand canonical ensemble and functional differentiation technique we develop cluster expansion series of the Helmholtz free energy and pair correlation functions. Using topological reduction we transform these series to more compact form involving a renormalized potential or a renormalized Mayer function. Then the convergence of the two series is improved by an optimal choice of the renormalized potential or the Mayer function. Integral equation theories are derived and used to devise perturbation methods. An application of these methods to the calculation of the virial coefficients, thermodynamic properties and the pair correlation function for model fluids is discussed. (orig.)
Statistical Physics An Introduction
Yoshioka, Daijiro
2007-01-01
This book provides a comprehensive presentation of the basics of statistical physics. The first part explains the essence of statistical physics and how it provides a bridge between microscopic and macroscopic phenomena, allowing one to derive quantities such as entropy. Here the author avoids going into details such as Liouville’s theorem or the ergodic theorem, which are difficult for beginners and unnecessary for the actual application of the statistical mechanics. In the second part, statistical mechanics is applied to various systems which, although they look different, share the same mathematical structure. In this way readers can deepen their understanding of statistical physics. The book also features applications to quantum dynamics, thermodynamics, the Ising model and the statistical dynamics of free spins.
Granato, Gregory E.; Ries, Kernell G.; Steeves, Peter A.
2017-10-16
Streamflow statistics are needed by decision makers for many planning, management, and design activities. The U.S. Geological Survey (USGS) StreamStats Web application provides convenient access to streamflow statistics for many streamgages by accessing the underlying StreamStatsDB database. In 2016, non-interpretive streamflow statistics were compiled for streamgages located throughout the Nation and stored in StreamStatsDB for use with StreamStats and other applications. Two previously published USGS computer programs that were designed to help calculate streamflow statistics were updated to better support StreamStats as part of this effort. These programs are named “GNWISQ” (Get National Water Information System Streamflow (Q) files), updated to version 1.1.1, and “QSTATS” (Streamflow (Q) Statistics), updated to version 1.1.2.Statistics for 20,438 streamgages that had 1 or more complete years of record during water years 1901 through 2015 were calculated from daily mean streamflow data; 19,415 of these streamgages were within the conterminous United States. About 89 percent of the 20,438 streamgages had 3 or more years of record, and about 65 percent had 10 or more years of record. Drainage areas of the 20,438 streamgages ranged from 0.01 to 1,144,500 square miles. The magnitude of annual average streamflow yields (streamflow per square mile) for these streamgages varied by almost six orders of magnitude, from 0.000029 to 34 cubic feet per second per square mile. About 64 percent of these streamgages did not have any zero-flow days during their available period of record. The 18,122 streamgages with 3 or more years of record were included in the StreamStatsDB compilation so they would be available via the StreamStats interface for user-selected streamgages. All the statistics are available in a USGS ScienceBase data release.
Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT
Liu, Yuemin; Junk, Thomas; Liu, Yucheng; Tzeng, Nianfeng; Perkins, Richard
2015-04-01
In this study, both GIAO-DFT and GIAO-MP2 calculations of nuclear magnetic resonance (NMR) spectra were benchmarked with experimental chemical shifts. The experimental chemical shifts were determined experimentally for carbon-13 (C-13) of seven carbon atoms for the TNT degradation product 2-hydroxylamino-4,6-dinitrotoluene (2-HADNT). Quantum mechanics GIAO calculations were implemented using Becke-3-Lee-Yang-Parr (B3LYP) and other six hybrid DFT methods (Becke-1-Lee-Yang-Parr (B1LYP), Becke-half-and-half-Lee-Yang-Parr (BH and HLYP), Cohen-Handy-3-Lee-Yang-Parr (O3LYP), Coulomb-attenuating-B3LYP (CAM-B3LYP), modified-Perdew-Wang-91-Lee-Yang-Parr (mPW1LYP), and Xu-3-Lee-Yang-Parr (X3LYP)) which use the same correlation functional LYP. Calculation results showed that the GIAO-MP2 method gives the most accurate chemical shift values, and O3LYP method provides the best prediction of chemical shifts among the B3LYP and other five DFT methods. Three types of atomic partial charges, Mulliken (MK), electrostatic potential (ESP), and natural bond orbital (NBO), were also calculated using MP2/aug-cc-pVDZ method. A reasonable correlation was discovered between NBO partial charges and experimental chemical shifts of carbon-13 (C-13).
International Nuclear Information System (INIS)
Schmidt, T.
1988-01-01
The numerical reliability calculation of cracked construction components under cyclical fatigue stress can be done with the help of models of probabilistic fracture mechanics. An alternative to the Monte Carlo simulation method is examined; the alternative method is based on the description of failure processes with the help of a Markov process. The Markov method is traced back directly to the stochastic parameters of a two-dimensional fracture mechanics model, the effects of inspections and repairs also being considered. The probability of failure and expected failure frequency can be determined as time functions with the transition and conditional probabilities of the original or derived Markov process. For concrete calculation, an approximative Markov chain is designed which, under certain conditions, is capable of giving a sufficient approximation of the original Markov process and the reliability characteristics determined by it. The application of the MARKOV program code developed into an algorithm reveals sufficient conformity with the Monte Carlo reference results. The starting point of the investigation was the 'Deutsche Risikostudie B (DWR)' ('German Risk Study B (DWR)'), specifically, the reliability of the main coolant line. (orig./HP) [de
The statistical mechanics of financial markets
Voit, Johannes
2003-01-01
From the reviews of the first edition - "Provides an excellent introduction for physicists interested in the statistical properties of financial markets. Appropriately early in the book the basic financial terms such as shorts, limit orders, puts, calls, and other terms are clearly defined. Examples, often with graphs, augment the reader’s understanding of what may be a plethora of new terms and ideas… [This is] an excellent starting point for the physicist interested in the subject. Some of the book’s strongest features are its careful definitions, its detailed examples, and the connection it establishes to physical systems." PHYSICS TODAY "This book is excellent at illustrating the similarities of financial markets with other non-equilibrium physical systems. [...] In summary, a very good book that offers more than just qualitative comparisons of physics and finance." (www.quantnotes.com) This highly-praised introductory treatment describes parallels between statistical physics and finance - both thos...
Multiscale Monte Carlo algorithms in statistical mechanics and quantum field theory
Energy Technology Data Exchange (ETDEWEB)
Lauwers, P G
1990-12-01
Conventional Monte Carlo simulation algorithms for models in statistical mechanics and quantum field theory are afflicted by problems caused by their locality. They become highly inefficient if investigations of critical or nearly-critical systems, i.e., systems with important large scale phenomena, are undertaken. We present two types of multiscale approaches that alleveate problems of this kind: Stochastic cluster algorithms and multigrid Monte Carlo simulation algorithms. Another formidable computational problem in simulations of phenomenologically relevant field theories with fermions is the need for frequently inverting the Dirac operator. This inversion can be accelerated considerably by means of deterministic multigrid methods, very similar to the ones used for the numerical solution of differential equations. (orig.).
Sadovskii, Michael V
2012-01-01
This volume provides a compact presentation of modern statistical physics at an advanced level. Beginning with questions on the foundations of statistical mechanics all important aspects of statistical physics are included, such as applications to ideal gases, the theory of quantum liquids and superconductivity and the modern theory of critical phenomena. Beyond that attention is given to new approaches, such as quantum field theory methods and non-equilibrium problems.
Business statistics for dummies
Anderson, Alan
2013-01-01
Score higher in your business statistics course? Easy. Business statistics is a common course for business majors and MBA candidates. It examines common data sets and the proper way to use such information when conducting research and producing informational reports such as profit and loss statements, customer satisfaction surveys, and peer comparisons. Business Statistics For Dummies tracks to a typical business statistics course offered at the undergraduate and graduate levels and provides clear, practical explanations of business statistical ideas, techniques, formulas, and calculations, w
Tables of formulae for calculating the mechanics of stacks in gas-graphite reactors
International Nuclear Information System (INIS)
1968-01-01
This collection of formulae only gives, for nuclear graphite stacks. The mechanical effects due to the strains, thermal or not, of steel structures supporting or surrounding graphite blocks. Equations have been established by mean of experiments made at Chinon with large pile models. Thus, it is possible to calculate displacement, strain and stress in the EDF type stacks of horizontal triangular block lattice. (authors) [fr
International Nuclear Information System (INIS)
Zheng Bin; Lu Yuechuan; Zang Fenggang; Sun Yingxue
2009-01-01
In order to widen the application of the engineering method of EPRI, with a series of analysis on the 3D elastic and elastic-plastic fracture mechanics finite element, the crack open displacements (COD) of cracked pipe were calculated and a key influence function h 2 in EPRI engineering method was studied against the COD results of FEM. A calculation method of h2 under the condition of tension and bending combined load was introduced in detail. In order to validate this method, the calculated h 2 results were compared with that of EPRI, and the calculated COD results based on the h 2 results were compared with that of PICEP. The compared results indicated that the calculated h 2 results as well as the COD results and the corresponding reference values were respectively accordant, and the calculation method in this paper was validated accordingly. (authors)
International Nuclear Information System (INIS)
Testard, D.; Centre National de la Recherche Scientifique, 13 - Marseille
1977-09-01
For a finite non zero temperature state in Statistical Mechanics it is proved that the factor obtained in the corresponding representation of the quasilocal algebra has the property of Araki. The same result also holds for the 'wedge-algebras' of a hermitian scalar Wightman field
Statistical mechanics analysis of LDPC coding in MIMO Gaussian channels
Energy Technology Data Exchange (ETDEWEB)
Alamino, Roberto C; Saad, David [Neural Computing Research Group, Aston University, Birmingham B4 7ET (United Kingdom)
2007-10-12
Using analytical methods of statistical mechanics, we analyse the typical behaviour of a multiple-input multiple-output (MIMO) Gaussian channel with binary inputs under low-density parity-check (LDPC) network coding and joint decoding. The saddle point equations for the replica symmetric solution are found in particular realizations of this channel, including a small and large number of transmitters and receivers. In particular, we examine the cases of a single transmitter, a single receiver and symmetric and asymmetric interference. Both dynamical and thermodynamical transitions from the ferromagnetic solution of perfect decoding to a non-ferromagnetic solution are identified for the cases considered, marking the practical and theoretical limits of the system under the current coding scheme. Numerical results are provided, showing the typical level of improvement/deterioration achieved with respect to the single transmitter/receiver result, for the various cases.
Statistical mechanics analysis of LDPC coding in MIMO Gaussian channels
International Nuclear Information System (INIS)
Alamino, Roberto C; Saad, David
2007-01-01
Using analytical methods of statistical mechanics, we analyse the typical behaviour of a multiple-input multiple-output (MIMO) Gaussian channel with binary inputs under low-density parity-check (LDPC) network coding and joint decoding. The saddle point equations for the replica symmetric solution are found in particular realizations of this channel, including a small and large number of transmitters and receivers. In particular, we examine the cases of a single transmitter, a single receiver and symmetric and asymmetric interference. Both dynamical and thermodynamical transitions from the ferromagnetic solution of perfect decoding to a non-ferromagnetic solution are identified for the cases considered, marking the practical and theoretical limits of the system under the current coding scheme. Numerical results are provided, showing the typical level of improvement/deterioration achieved with respect to the single transmitter/receiver result, for the various cases
Statistical mechanics and dynamics of solvable models with long-range interactions
International Nuclear Information System (INIS)
Campa, Alessandro; Dauxois, Thierry; Ruffo, Stefano
2009-01-01
For systems with long-range interactions, the two-body potential decays at large distances as V(r)∼1/r α , with α≤d, where d is the space dimension. Examples are: gravitational systems, two-dimensional hydrodynamics, two-dimensional elasticity, charged and dipolar systems. Although such systems can be made extensive, they are intrinsically non additive: the sum of the energies of macroscopic subsystems is not equal to the energy of the whole system. Moreover, the space of accessible macroscopic thermodynamic parameters might be non convex. The violation of these two basic properties of the thermodynamics of short-range systems is at the origin of ensemble inequivalence. In turn, this inequivalence implies that specific heat can be negative in the microcanonical ensemble, and temperature jumps can appear at microcanonical first order phase transitions. The lack of convexity allows us to easily spot regions of parameter space where ergodicity may be broken. Historically, negative specific heat had been found for gravitational systems and was thought to be a specific property of a system for which the existence of standard equilibrium statistical mechanics itself was doubted. Realizing that such properties may be present for a wider class of systems has renewed the interest in long-range interactions. Here, we present a comprehensive review of the recent advances on the statistical mechanics and out-of-equilibrium dynamics of solvable systems with long-range interactions. The core of the review consists in the detailed presentation of the concept of ensemble inequivalence, as exemplified by the exact solution, in the microcanonical and canonical ensembles, of mean-field type models. Remarkably, the entropy of all these models can be obtained using the method of large deviations. Long-range interacting systems display an extremely slow relaxation towards thermodynamic equilibrium and, what is more striking, the convergence towards quasi-stationary states. The
International Nuclear Information System (INIS)
Yu Mingrui; Han Weishi; Wang Ge
2014-01-01
Servo-piston hydraulic control rod driving mechanism is a new type built-in driving mechanism which is suitable for integrated reactor and it can be moved continuously. The numerical calculation and analysis of the internal three-dimensional flow field inside the driving mechanism were carried out by the computational fluid dynamics software FLUENT. The result shows that the unique pressure mutation area of flow field inside the driving mechanism is at the place of the servo variable throttle orifice. The differential pressure of the piston can be effectively controlled by changing the gap of variable throttle orifice. When the gap changes within 0.5 mm, the differential pressure can be greatly changed, and then the driving mechanism motion state would be changed too. When the working pressure is 0.1 MPa, the hoisting capacity of the driving mechanism can meet the design requirements, and the flow rate is small. (authors)
Energy Technology Data Exchange (ETDEWEB)
Liu, Qi-Jun, E-mail: qijunliu@home.swjtu.edu.cn [Bond and Band Engineering Group, Institute of High Temperature and High Pressure Physics, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Zhang, Ning-Chao; Liu, Fu-Sheng [Bond and Band Engineering Group, Institute of High Temperature and High Pressure Physics, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Liu, Zheng-Tang [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710072 (China)
2014-03-15
Highlights: • OsTM and TMOs{sub 2} compounds have no superhard character. • These compounds are mechanically stable and behave in ductile manner. • OsTM has a mixture of covalent-ionic and metallic character. -- Abstract: The first-principles calculations have been performed to study the structural, elastic, mechanical and electronic properties of cubic OsTM (TM = Ti, Zr, and Hf) and hexagonal TMOs{sub 2} compounds. The calculated structural parameters are in good agreement with the available experimental data. To the best of our knowledge, the elastic constants of OsTM and TMOs{sub 2} compounds have been obtained for the first time. The calculated elastic and mechanical properties show that these compounds have no superhard character. These compounds are mechanically stable and behave in ductile manner. The electronic band structures and densities of states of OsTM and TMOs{sub 2} compounds have been analysed. OsTM has a mixture of covalent-ionic and metallic character, and TMOs{sub 2} has strong metallic nature.
International Nuclear Information System (INIS)
Milinski, N.; Milinski, E.
2002-01-01
Amorphous conductors such as liquid metals and alloys are subject to dc conductivity σ calculation here. Principal aim is to explore the impact on σ of the constitutive equation α * = 1, formulated and developed in the preceding papers. The nearly free electrons (NFE) model has been applied. Alkali metals are assumed to fit this model well, and sodium the best. Consequently, the results on these metals have been assumed reliable and relevant for conclusions making. The conclusion we made is: instead of the Fermi radius k f proper for the statistical ensemble in state of thermodynamics equilibrium, a new k ' f number is needed to be introduced into the linear response formula when calculating σ and α * . This k ' f is the length of the corresponding axis of ellipsoid proper for describing the statistical ensemble in the state with dc current. In the traditional interpretation of the linear response formula (Kubo formula) this conversion has been overlooked. Parameters of the mentioned ellipsoids are determined in this paper for a number of liquid metals of valency numbers 1,2,3,4, in addition to a selection of some binary and ternary conducting alloys. It is up to experimental measurements to decide how real this concept of restructuring the statistical ensemble is. (Authors)
Energy Technology Data Exchange (ETDEWEB)
Rabideau, P.W.; Mooney, J.L.; Lipkowitz, K.B.
1986-12-24
The conformational analyses of 9, 10-dihydroanthracene and several of its methylated and ethylated derivatives are studied by empirical force field calculations (MM2 and MMPI). The computational results are considered in light of previous and current carbon NMR data. Model compounds are examined which involve fixed, planar, and boat-shaped conformations about the central ring, and these /sup 13/C NMR data are then compared with flexible systems. It is concluded that carbon chemical shifts and carbon-hydrogen coupling constants are consistent with the results of molecular mechanics calculations which indicate a greater tendency for planarity around the central ring than previously considered.
International Nuclear Information System (INIS)
Castro, Eduardo A.
2002-01-01
An improved simplified method of atom equivalents is applied to the calculation of enthalpies of formation of several alkyl radicals. Some statistical mechanics and thermodynamic corrections are added to compare theoretical values with available experimental data. The estimation is quite satisfactory and the average error is similar to current experimental uncertainties, thus providing a direct and simple procedure for this sort of calculation when experimental results are unavailable or/and as an independent check when experimental data are in doubt. (Author) [es
Statistical equilibrium calculations for silicon in early-type model stellar atmospheres
International Nuclear Information System (INIS)
Kamp, L.W.
1976-02-01
Line profiles of 36 multiplets of silicon (Si) II, III, and IV were computed for a grid of model atmospheres covering the range from 15,000 to 35,000 K in effective temperature and 2.5 to 4.5 in log (gravity). The computations involved simultaneous solution of the steady-state statistical equilibrium equations for the populations and of the equation of radiative transfer in the lines. The variables were linearized, and successive corrections were computed until a minimal accuracy of 1/1000 in the line intensities was reached. The common assumption of local thermodynamic equilibrium (LTE) was dropped. The model atmospheres used also were computed by non-LTE methods. Some effects that were incorporated into the calculations were the depression of the continuum by free electrons, hydrogen and ionized helium line blocking, and auto-ionization and dielectronic recombination, which later were found to be insignificant. Use of radiation damping and detailed electron (quadratic Stark) damping constants had small but significant effects on the strong resonance lines of Si III and IV. For weak and intermediate-strength lines, large differences with respect to LTE computations, the results of which are also presented, were found in line shapes and strengths. For the strong lines the differences are generally small, except for the models at the hot, low-gravity extreme of the range. These computations should be useful in the interpretation of the spectra of stars in the spectral range B0--B5, luminosity classes III, IV, and V
International Nuclear Information System (INIS)
Kushnirenko, A.N.
1989-01-01
An attempt was made to substantiate statistical physics from the viewpoint of many-body quantum mechanics in the representation of occupation numbers. This approach enabled to develop the variation method for solution of stationary and nonstationary nonequilibrium problems
Ferenczy, György G
2013-04-05
Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.
Fractional statistics and quantum theory
Khare, Avinash
1997-01-01
This book explains the subtleties of quantum statistical mechanics in lower dimensions and their possible ramifications in quantum theory. The discussion is at a pedagogical level and is addressed to both graduate students and advanced research workers with a reasonable background in quantum and statistical mechanics. The main emphasis will be on explaining new concepts. Topics in the first part of the book includes the flux tube model of anyons, the braid group and quantum and statistical mechanics of noninteracting anyon gas. The second part of the book provides a detailed discussion about f
Conditional maximum-entropy method for selecting prior distributions in Bayesian statistics
Abe, Sumiyoshi
2014-11-01
The conditional maximum-entropy method (abbreviated here as C-MaxEnt) is formulated for selecting prior probability distributions in Bayesian statistics for parameter estimation. This method is inspired by a statistical-mechanical approach to systems governed by dynamics with largely separated time scales and is based on three key concepts: conjugate pairs of variables, dimensionless integration measures with coarse-graining factors and partial maximization of the joint entropy. The method enables one to calculate a prior purely from a likelihood in a simple way. It is shown, in particular, how it not only yields Jeffreys's rules but also reveals new structures hidden behind them.
Application of nonequilibrium quantum statistical mechanics to homogeneous nucleation
International Nuclear Information System (INIS)
Larson, A.R.; Cantrell, C.D.
1978-01-01
The master equation for cluster growth and evaporation is derived from many-body quantum mechanics and from a modified version of quantum damping theory used in laser physics. For application to nucleation theory, the quantum damping theory has been generalized to include system and reservoir states that are not separate entities. Formulae for rate constants are obtained. Solutions of the master equation yield equations of state and system-averaged quantities recognized as thermodynamic variables. Formulae for Helmholtz free energies of clusters in a Debye approximation are derived. Coexistence-line equations for pressure volume, and number of clusters are obtained from equations-of-state analysis. Coexistence-line and surface-tension data are used to obtain values of parameters for the Debye approximation. These data are employed in calculating both the nucleation current in diffusion cloud chamber experiments and the onset of condensation in expansion nozzle experiments. Theoretical and experimental results are similar for both cloud-chamber and nozzle experiments, which measure water
International Nuclear Information System (INIS)
Daunys, Mykolas; Sniuolis, Raimondas
2006-01-01
About 300 welded joint materials that are used in nuclear power energy were tested under monotonous tension and low cycle loading in Kaunas University of Technology together with St. Peterburg Central Research Institute of Structural Materials in 1970-2000. The main mechanical, low cycle loading and fracture characteristics of base metals, weld metals and some heat-affected zones of welded joints metals were determined during these experiments. Analytical dependences of low cycle fatigue parameters on mechanical characteristics of structural materials were proposed on the basis of a large number of experimental data, obtained by the same methods and testing equipment. When these dependences are used, expensive low cycle fatigue tests may be omitted and it is possible to compute low cycle loading curves parameters and lifetime for structural materials according to the main mechanical characteristics given in technical manuals. Dependences of low cycle loading curves parameters on mechanical characteristics for several groups of structural materials used in Russian nuclear power energy are obtained by statistical methods and proposed in this paper
Statistical data for the tensile properties of natural fibre composites
Directory of Open Access Journals (Sweden)
J.P. Torres
2017-06-01
Full Text Available This article features a large statistical database on the tensile properties of natural fibre reinforced composite laminates. The data presented here corresponds to a comprehensive experimental testing program of several composite systems including: different material constituents (epoxy and vinyl ester resins; flax, jute and carbon fibres, different fibre configurations (short-fibre mats, unidirectional, and plain, twill and satin woven fabrics and different fibre orientations (0°, 90°, and [0,90] angle plies. For each material, ~50 specimens were tested under uniaxial tensile loading. Here, we provide the complete set of stress–strain curves together with the statistical distributions of their calculated elastic modulus, strength and failure strain. The data is also provided as support material for the research article: “The mechanical properties of natural fibre composite laminates: A statistical study” [1].
Direct hydride shift mechanism and stereoselectivity of P450nor confirmed by QM/MM calculations.
Krámos, Balázs; Menyhárd, Dóra K; Oláh, Julianna
2012-01-19
Nitric oxide reductase (P450(nor)) found in Fusarium oxysporum catalyzes the reduction of nitric oxide to N(2)O in a multistep process. The reducing agent, NADH, is bound in the distal pocket of the enzyme, and direct hydride transfer occurs from NADH to the nitric oxide bound heme enzyme, forming intermediate I. Here we studied the possibility of hydride transfer from NADH to both the nitrogen and oxygen of the heme-bound nitric oxide, using quantum chemical and combined quantum mechanics/molecular mechanics (QM/MM) calculations, on two different protein models, representing both possible stereochemistries, a syn- and an anti-NADH arrangement. All calculations clearly favor hydride transfer to the nitrogen of nitric oxide, and the QM-only barrier and kinetic isotope effects are good agreement with the experimental values of intermediate I formation. We obtained higher barriers in the QM/MM calculations for both pathways, but hydride transfer to the nitrogen of nitric oxide is still clearly favored. The barriers obtained for the syn, Pro-R conformation of NADH are lower and show significantly less variation than the barriers obtained in the case of anti conformation. The effect of basis set and wide range of functionals on the obtained results are also discussed.
International Nuclear Information System (INIS)
Gribakin, G.F.; Gribakina, A.A.; Flambaum, V.V.
1999-01-01
We show that the spectrum and eigenstates of open-shell multicharged atomic ions near the ionisation threshold are chaotic, as a result of extremely high level densities of multiply excited electron states (10 3 eV -1 in Au 24+ ) and strong configuration mixing. This complexity enables one to use statistical methods to analyse the system. We examine the dependence of the orbital occupation numbers and single-particle energies on the excitation energy of the system, and show that the occupation numbers are described by the Fermi-Dirac distribution, and the temperature and chemical potential can be introduced. The Fermi-Dirac temperature is close to the temperature defined through the canonical distribution. Using a statistical approach we estimate the contribution of multielectron resonant states to the radiative capture of low-energy electrons by Au 25+ and demonstrate that this mechanism fully accounts for the 10 2 times enhancement of the recombination over the direct radiative recombination, in agreement with recent experimental observations. Copyright (1999) CSIRO Australia
Statistical Mechanics and Applications in Condensed Matter
Di Castro, Carlo; Raimondi, Roberto
2015-08-01
Preface; 1. Thermodynamics: a brief overview; 2. Kinetics; 3. From Boltzmann to Gibbs; 4. More ensembles; 5. The thermodynamic limit and its thermodynamic stability; 6. Density matrix and quantum statistical mechanics; 7. The quantum gases; 8. Mean-field theories and critical phenomena; 9. Second quantization and Hartree-Fock approximation; 10. Linear response and fluctuation-dissipation theorem in quantum systems: equilibrium and small deviations; 11. Brownian motion and transport in disordered systems; 12. Fermi liquids; 13. The Landau theory of the second order phase transitions; 14. The Landau-Wilson model for critical phenomena; 15. Superfluidity and superconductivity; 16. The scaling theory; 17. The renormalization group approach; 18. Thermal Green functions; 19. The microscopic foundations of Fermi liquids; 20. The Luttinger liquid; 21. Quantum interference effects in disordered electron systems; Appendix A. The central limit theorem; Appendix B. Some useful properties of the Euler Gamma function; Appendix C. Proof of the second theorem of Yang and Lee; Appendix D. The most probable distribution for the quantum gases; Appendix E. Fermi-Dirac and Bose-Einstein integrals; Appendix F. The Fermi gas in a uniform magnetic field: Landau diamagnetism; Appendix G. Ising and gas-lattice models; Appendix H. Sum over discrete Matsubara frequencies; Appendix I. Hydrodynamics of the two-fluid model of superfluidity; Appendix J. The Cooper problem in the theory of superconductivity; Appendix K. Superconductive fluctuations phenomena; Appendix L. Diagrammatic aspects of the exact solution of the Tomonaga Luttinger model; Appendix M. Details on the theory of the disordered Fermi liquid; References; Author index; Index.
Statistical Mechanics of Money, Income, and Wealth
Yakovenko, Victor
2006-03-01
In Ref. [1], we proposed an analogy between the exponential Boltzmann-Gibbs distribution of energy in physics and the equilibrium probability distribution of money in a closed economic system. Analogously to energy, money is locally conserved in interactions between economic agents, so the thermal Boltzmann-Gibbs distribution function is expected for money. Since then, many researchers followed and expanded this idea [2]. Much work was done on the analysis of empirical data, mostly on income, for which a lot of tax and census data is available. We demonstrated [3] that income distribution in the USA has a well-defined two-class structure. The majority of population (97-99%) belongs to the lower class characterized by the exponential Boltzmann-Gibbs (``thermal'') distribution. The upper class (1-3% of population) has a Pareto power-law (``superthermal'') distribution, whose parameters change in time with the rise and fall of stock market. We proposed a concept of equilibrium inequality in a society, based on the principle of maximal entropy, and quantitatively demonstrated that it applies to the majority of population. Income distribution in other countries shows similar patterns. For more references, see http://www2.physics.umd.edu/˜yakovenk/econophysics.html. References: [1] A. A. Dragulescu and V. M. Yakovenko, ``Statistical mechanics of money'', Eur. Phys. J. B 17, 723 (2000). [2] ``Econophysics of Wealth Distributions'', edited by A. Chatterjee, S. Yarlagadda, and B. K. Chakrabarti, Springer, 2005. [3] A. C. Silva and V. M. Yakovenko, ``Temporal evolution of the `thermal' and `superthermal' income classes in the USA during 1983-2001'', Europhys. Lett. 69, 304 (2005).
Average wind statistics for SRP area meteorological towers
International Nuclear Information System (INIS)
Laurinat, J.E.
1987-01-01
A quality assured set of average wind Statistics for the seven SRP area meteorological towers has been calculated for the five-year period 1982--1986 at the request of DOE/SR. A Similar set of statistics was previously compiled for the years 1975-- 1979. The updated wind statistics will replace the old statistics as the meteorological input for calculating atmospheric radionuclide doses from stack releases, and will be used in the annual environmental report. This report details the methods used to average the wind statistics and to screen out bad measurements and presents wind roses generated by the averaged statistics
A calculational round robin in elastic-plastic fracture mechanics
International Nuclear Information System (INIS)
Larsson, L.H.
1983-01-01
Eighteen organisations participated in this elastic-plastic fracture mechanics (EPFM) numerical analysis round robin which treated the same three-point bend problem as a similar round robin conducted by ASTM four years earlier. The work involved the calculation of overall deformation, J, CTOD and crack profile using plane strain elastic-plastic finite element analysis for a monotonically increasing load up to a maximum deformation which was far beyond the elastic regime. It was found that all of the elastic solutions were accurate to within a few per cent. In the elastic-plastic regime, however, there was a large scatter of the results, increasing with increasing plastic deformation and roughly of the same order as in the ASTM round robin which contained ten solutions. No significant progress has taken place in the state of the art of numerical EPFM analysis over the four-year interval. The reasons for this scatter and tentative conclusions on the most suitable numerical analysis methods in EPFM are discussed. (author)
Molecular Modeling for Calculation of Mechanical Properties of Epoxies with Moisture Ingress
Clancy, Thomas C.; Frankland, Sarah J.; Hinkley, J. A.; Gates, T. S.
2009-01-01
Atomistic models of epoxy structures were built in order to assess the effect of crosslink degree, moisture content and temperature on the calculated properties of a typical representative generic epoxy. Each atomistic model had approximately 7000 atoms and was contained within a periodic boundary condition cell with edge lengths of about 4 nm. Four atomistic models were built with a range of crosslink degree and moisture content. Each of these structures was simulated at three temperatures: 300 K, 350 K, and 400 K. Elastic constants were calculated for these structures by monitoring the stress tensor as a function of applied strain deformations to the periodic boundary conditions. The mechanical properties showed reasonably consistent behavior with respect to these parameters. The moduli decreased with decreasing crosslink degree with increasing temperature. The moduli generally decreased with increasing moisture content, although this effect was not as consistent as that seen for temperature and crosslink degree.
Monari, Antonio; Rivail, Jean-Louis; Assfeld, Xavier
2013-02-19
Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantum mechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantum mechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of
Gómez-Carrasco, Susana; González-Sánchez, Lola; Aguado, Alfredo; Sanz-Sanz, Cristina; Zanchet, Alexandre; Roncero, Octavio
2012-09-01
In this work we present a dynamically biased statistical model to describe the evolution of the title reaction from statistical to a more direct mechanism, using quasi-classical trajectories (QCT). The method is based on the one previously proposed by Park and Light [J. Chem. Phys. 126, 044305 (2007), 10.1063/1.2430711]. A recent global potential energy surface is used here to calculate the capture probabilities, instead of the long-range ion-induced dipole interactions. The dynamical constraints are introduced by considering a scrambling matrix which depends on energy and determine the probability of the identity/hop/exchange mechanisms. These probabilities are calculated using QCT. It is found that the high zero-point energy of the fragments is transferred to the rest of the degrees of freedom, what shortens the lifetime of H_5^+ complexes and, as a consequence, the exchange mechanism is produced with lower proportion. The zero-point energy (ZPE) is not properly described in quasi-classical trajectory calculations and an approximation is done in which the initial ZPE of the reactants is reduced in QCT calculations to obtain a new ZPE-biased scrambling matrix. This reduction of the ZPE is explained by the need of correcting the pure classical level number of the H_5^+ complex, as done in classical simulations of unimolecular processes and to get equivalent quantum and classical rate constants using Rice-Ramsperger-Kassel-Marcus theory. This matrix allows to obtain a ratio of hop/exchange mechanisms, α(T), in rather good agreement with recent experimental results by Crabtree et al. [J. Chem. Phys. 134, 194311 (2011), 10.1063/1.3587246] at room temperature. At lower temperatures, however, the present simulations predict too high ratios because the biased scrambling matrix is not statistical enough. This demonstrates the importance of applying quantum methods to simulate this reaction at the low temperatures of astrophysical interest.
Shinzato, Takashi
2016-12-01
The portfolio optimization problem in which the variances of the return rates of assets are not identical is analyzed in this paper using the methodology of statistical mechanical informatics, specifically, replica analysis. We defined two characteristic quantities of an optimal portfolio, namely, minimal investment risk and investment concentration, in order to solve the portfolio optimization problem and analytically determined their asymptotical behaviors using replica analysis. Numerical experiments were also performed, and a comparison between the results of our simulation and those obtained via replica analysis validated our proposed method.
Methods of statistical physics
Akhiezer, Aleksandr I
1981-01-01
Methods of Statistical Physics is an exposition of the tools of statistical mechanics, which evaluates the kinetic equations of classical and quantized systems. The book also analyzes the equations of macroscopic physics, such as the equations of hydrodynamics for normal and superfluid liquids and macroscopic electrodynamics. The text gives particular attention to the study of quantum systems. This study begins with a discussion of problems of quantum statistics with a detailed description of the basics of quantum mechanics along with the theory of measurement. An analysis of the asymptotic be
Gautestad, Arild O
2012-09-07
Animals moving under the influence of spatio-temporal scaling and long-term memory generate a kind of space-use pattern that has proved difficult to model within a coherent theoretical framework. An extended kind of statistical mechanics is needed, accounting for both the effects of spatial memory and scale-free space use, and put into a context of ecological conditions. Simulations illustrating the distinction between scale-specific and scale-free locomotion are presented. The results show how observational scale (time lag between relocations of an individual) may critically influence the interpretation of the underlying process. In this respect, a novel protocol is proposed as a method to distinguish between some main movement classes. For example, the 'power law in disguise' paradox-from a composite Brownian motion consisting of a superposition of independent movement processes at different scales-may be resolved by shifting the focus from pattern analysis at one particular temporal resolution towards a more process-oriented approach involving several scales of observation. A more explicit consideration of system complexity within a statistical mechanical framework, supplementing the more traditional mechanistic modelling approach, is advocated.
A statistical calculation of the β- strength function
International Nuclear Information System (INIS)
Arvieu, R.; Haq, R.U.; Touchard, J.
1976-01-01
A microscopic calculation of the Gamow-Teller strength between the 0 + ground state of 208 Pb and the 1 + particle-hole states of 208 Bi assuming the particle-hole matrix elements as random numbers with some specified distribution, is described. Under certain conditions for the two-body matrix elements, a G.T. resonance occurs. The stability of this collective state along with the accompanying low energy β - -strength tail is studied for various samples of p-h matrix elements [fr
Czech Academy of Sciences Publication Activity Database
Andrey, Ladislav; Erzan, R.
2002-01-01
Roč. 52, č. 12 (2002), s. 1349-1356 ISSN 0011-4626 R&D Projects: GA ČR GA305/02/1487 Institutional research plan: AV0Z1030915 Keywords : nonlinear gain curve * gain-threshold dependence * non-monotone transfer function * statistical mechanics Subject RIV: BA - General Mathematics Impact factor: 0.311, year: 2002
Statistical methods and materials characterisation
International Nuclear Information System (INIS)
Wallin, K.R.W.
2010-01-01
Statistics is a wide mathematical area, which covers a myriad of analysis and estimation options, some of which suit special cases better than others. A comprehensive coverage of the whole area of statistics would be an enormous effort and would also be outside the capabilities of this author. Therefore, this does not intend to be a textbook on statistical methods available for general data analysis and decision making. Instead it will highlight a certain special statistical case applicable to mechanical materials characterization. The methods presented here do not in any way rule out other statistical methods by which to analyze mechanical property material data. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Mura, M.C. [Istituto Superiore di Sanita' , Laboratorio di Igiene Ambientale, Rome (Italy)
2001-07-01
The statistical processing of data resulting from the monitoring of chemical atmospheric pollution aimed at air quality control is presented. The form of procedural models may offer a practical instrument to the operators in the sector. The procedural models are modular and can be easily integrated with other models. They include elementary calculation procedures and mathematical methods for statistical analysis. The calculation elements have been developed by probabilistic induction so as to relate them to the statistical analysis. The calculation elements have been developed by probabilistic induction so as to relate them to the statistical models, which are the basis of the methods used for the study and the forecast of atmospheric pollution. This report is part of the updating and training activity that the Istituto Superiore di Sanita' has been carrying on for over twenty years, addressed to operators of the environmental field. [Italian] Il processo di elaborazione statistica dei dati provenienti dal monitoraggio dell'inquinamento chimico dell'atmosfera, finalizzato al controllo della qualita' dell'aria, e' presentato in modelli di procedure al fine di fornire un sintetico strumento di lavoro agli operatori del settore. I modelli di procedure sono modulari ed integrabili. Includono gli elementi di calcolo elementare ed i metodi statistici d'analisi. Gli elementi di calcolo sono sviluppati con metodo d'induzione probabilistica per collegarli ai modelli statistici, che sono alla base dei metodi d'analisi nello studio del fenomeno dell'inquinamento atmosferico anche a fini previsionali. Il rapporto si inserisce nell'attivita' di aggiornamento e di formazione che fin dagli anni ottanta l'Istituto Superiore di Sanita' indirizza agli operatori del settore ambientale.
Chen, Yunxia; Cui, Yuxuan; Gong, Wenjun
2017-01-01
Static fatigue behavior is the main failure mode of optical fibers applied in sensors. In this paper, a computational framework based on continuum damage mechanics (CDM) is presented to calculate the crack propagation process and failure time of optical fibers subjected to static bending and tensile loads. For this purpose, the static fatigue crack propagation in the glass core of the optical fiber is studied. Combining a finite element method (FEM), we use the continuum damage mechanics for the glass core to calculate the crack propagation path and corresponding failure time. In addition, three factors including bending radius, tensile force and optical fiber diameter are investigated to find their impacts on the crack propagation process and failure time of the optical fiber under concerned situations. Finally, experiments are conducted and the results verify the correctness of the simulation calculation. It is believed that the proposed method could give a straightforward description of the crack propagation path in the inner glass core. Additionally, the predicted crack propagation time of the optical fiber with different factors can provide effective suggestions for improving the long-term usage of optical fibers. PMID:29140284
Ferenczy, György G
2013-04-05
The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.
Applied statistics in ecology: common pitfalls and simple solutions
E. Ashley Steel; Maureen C. Kennedy; Patrick G. Cunningham; John S. Stanovick
2013-01-01
The most common statistical pitfalls in ecological research are those associated with data exploration, the logic of sampling and design, and the interpretation of statistical results. Although one can find published errors in calculations, the majority of statistical pitfalls result from incorrect logic or interpretation despite correct numerical calculations. There...
The catalytic mechanism of mouse renin studied with QM/MM calculations.
Brás, Natércia F; Ramos, Maria J; Fernandes, Pedro A
2012-09-28
Hypertension is a chronic condition that affects nearly 25% of adults worldwide. As the Renin-Angiotensin-Aldosterone System is implicated in the control of blood pressure and body fluid homeostasis, its combined blockage is an attractive therapeutic strategy currently in use for the treatment of several cardiovascular conditions. We have performed QM/MM calculations to study the mouse renin catalytic mechanism in atomistic detail, using the N-terminal His6-Asn14 segment of angiotensinogen as substrate. The enzymatic reaction (hydrolysis of the peptidic bond between residues in the 10th and 11th positions) occurs through a general acid/base mechanism and, surprisingly, it is characterized by three mechanistic steps: it begins with the creation of a first very stable tetrahedral gem-diol intermediate, followed by protonation of the peptidic bond nitrogen, giving rise to a second intermediate. In a final step the peptidic bond is completely cleaved and both gem-diol hydroxyl protons are transferred to the catalytic dyad (Asp32 and Asp215). The final reaction products are two separate peptides with carboxylic acid and amine extremities. The activation energy for the formation of the gem-diol intermediate was calculated as 23.68 kcal mol(-1), whereas for the other steps the values were 15.51 kcal mol(-1) and 14.40 kcal mol(-1), respectively. The rate limiting states were the reactants and the first transition state. The associated barrier (23.68 kcal mol(-1)) is close to the experimental values for the angiotensinogen substrate (19.6 kcal mol(-1)). We have also tested the influence of the density functional on the activation and reaction energies. All eight density functionals tested (B3LYP, B3LYP-D3, X3LYP, M06, B1B95, BMK, mPWB1K and B2PLYP) gave very similar results.
Granular statistical mechanics - Building on the legacy of Sir Sam Edwards
Blumenfeld, Raphael
When Sir Sam Edwards laid down the foundations for the statistical mechanics of jammed granular materials he opened a new field in soft condensed matter and many followed. In this presentation we review briefly the Edwards formalism and some of its less discussed consequences. We point out that the formalism is useful for other classes of systems - cellular and porous materials. A certain shortcoming of the original formalism is then discussed and a modification to overcome it is proposed. Finally, a derivation of an equation of state with the new formalism is presented; the equation of state is analogous to the PVT relation for thermal gases, relating the volume, the boundary stress and measures of the structural and stress fluctuations. NUDT, Changsha, China, Imperial College London, UK, Cambridge University, UK.
DEFF Research Database (Denmark)
Tryggestad, Kjell
2004-01-01
The study aims is to describe how the inclusion and exclusion of materials and calculative devices construct the boundaries and distinctions between statistical facts and artifacts in economics. My methodological approach is inspired by John Graunt's (1667) Political arithmetic and more recent work...... within constructivism and the field of Science and Technology Studies (STS). The result of this approach is here termed reversible statistics, reconstructing the findings of a statistical study within economics in three different ways. It is argued that all three accounts are quite normal, albeit...... in different ways. The presence and absence of diverse materials, both natural and political, is what distinguishes them from each other. Arguments are presented for a more symmetric relation between the scientific statistical text and the reader. I will argue that a more symmetric relation can be achieved...
Wang, Meiting; Li, Pengfei; Jia, Xiangyu; Liu, Wei; Shao, Yihan; Hu, Wenxin; Zheng, Jun; Brooks, Bernard R; Mei, Ye
2017-10-23
The partitioning of solute molecules between immiscible solvents with significantly different polarities is of great importance. The polarization between the solute and solvent molecules plays an essential role in determining the solubility of the solute, which makes computational studies utilizing molecular mechanics (MM) rather difficult. In contrast, quantum mechanics (QM) can provide more reliable predictions. In this work, the partition coefficients of the side chain analogs of some amino acids between water and chloroform were computed. The QM solvation free energies were calculated indirectly via a series of MM states using the multistate Bennett acceptance ratio (MBAR) and the MM-to-QM corrections were applied at the two endpoints using thermodynamic perturbation (TP). Previously, it has been shown (Jia et al. J. Chem. Theory Comput. 2016, 12, 499-511) that this method provides the minimal variance in the results without running QM simulations. However, if there is insufficient overlap in phase space between the MM and QM Hamiltonians, this method fails. In this work, we propose, for the first time, a quantity termed the reweighting entropy that serves as a metric for the reliability of the TP calculations. If the reweighting entropy is below a certain threshold (0.65 for the solvation free energy calculations in this work), this MM-to-QM correction should be avoided and two alternative methods can be employed by either introducing a semiempirical state or conducting nonequilibrium simulations. However, the results show that the QM methods are not guaranteed to yield better results than the MM methods. Further improvement of the QM methods are imperative, especially the treatment of the van der Waals and the electrostatic interactions between the QM region and the MM region in the first shell. We also propose a scheme for the calculation of the van der Waals parameters for the solute molecules in nonaqueous solvent, which improves the quality of the
Impact initiation of explosives and propellants via statistical crack mechanics
Dienes, J. K.; Zuo, Q. H.; Kershner, J. D.
2006-06-01
A statistical approach has been developed for modeling the dynamic response of brittle materials by superimposing the effects of a myriad of microcracks, including opening, shear, growth and coalescence, taking as a starting point the well-established theory of penny-shaped cracks. This paper discusses the general approach, but in particular an application to the sensitivity of explosives and propellants, which often contain brittle constituents. We examine the hypothesis that the intense heating by frictional sliding between the faces of a closed crack during unstable growth can form a hot spot, causing localized melting, ignition, and fast burn of the reactive material adjacent to the crack. Opening and growth of a closed crack due to the pressure of burned gases inside the crack and interactions of adjacent cracks can lead to violent reaction, with detonation as a possible consequence. This approach was used to model a multiple-shock experiment by Mulford et al. [1993. Initiation of preshocked high explosives PBX-9404, PBX-9502, PBX-9501, monitored with in-material magnetic gauging. In: Proceedings of the 10th International Detonation Symposium, pp. 459-467] involving initiation and subsequent quenching of chemical reactions in a slab of PBX 9501 impacted by a two-material flyer plate. We examine the effects of crack orientation and temperature dependence of viscosity of the melt on the response. Numerical results confirm our theoretical finding [Zuo, Q.H., Dienes, J.K., 2005. On the stability of penny-shaped cracks with friction: the five types of brittle behavior. Int. J. Solids Struct. 42, 1309-1326] that crack orientation has a significant effect on brittle behavior, especially under compressive loading where interfacial friction plays an important role. With a reasonable choice of crack orientation and a temperature-dependent viscosity obtained from molecular dynamics calculations, the calculated particle velocities compare well with those measured using
Decompression Mechanisms and Decompression Schedule Calculations.
1984-01-20
phisiology - The effects of altitude. Handbook of Physiology, Section 3: Respiration, Vol. II. W.O. Fenn and H. Rahn eds. Wash, D.C.; Am. Physiol. Soc. 1 4...decompression studies from other laboratories. METHODS Ten experienced and physically qualified divers ( ages 22-42) were compressed at a rate of 60...STATISTICS* --- ---------------------------------------------------------- EXPERIMENT N AGE (yr) HEIGHT (cm) WEIGHT (Kg) BODY FAT
SU-F-I-10: Spatially Local Statistics for Adaptive Image Filtering
International Nuclear Information System (INIS)
Iliopoulos, AS; Sun, X; Floros, D; Zhang, Y; Yin, FF; Ren, L; Pitsianis, N
2016-01-01
Purpose: To facilitate adaptive image filtering operations, addressing spatial variations in both noise and signal. Such issues are prevalent in cone-beam projections, where physical effects such as X-ray scattering result in spatially variant noise, violating common assumptions of homogeneous noise and challenging conventional filtering approaches to signal extraction and noise suppression. Methods: We present a computational mechanism for probing into and quantifying the spatial variance of noise throughout an image. The mechanism builds a pyramid of local statistics at multiple spatial scales; local statistical information at each scale includes (weighted) mean, median, standard deviation, median absolute deviation, as well as histogram or dynamic range after local mean/median shifting. Based on inter-scale differences of local statistics, the spatial scope of distinguishable noise variation is detected in a semi- or un-supervised manner. Additionally, we propose and demonstrate the incorporation of such information in globally parametrized (i.e., non-adaptive) filters, effectively transforming the latter into spatially adaptive filters. The multi-scale mechanism is materialized by efficient algorithms and implemented in parallel CPU/GPU architectures. Results: We demonstrate the impact of local statistics for adaptive image processing and analysis using cone-beam projections of a Catphan phantom, fitted within an annulus to increase X-ray scattering. The effective spatial scope of local statistics calculations is shown to vary throughout the image domain, necessitating multi-scale noise and signal structure analysis. Filtering results with and without spatial filter adaptation are compared visually, illustrating improvements in imaging signal extraction and noise suppression, and in preserving information in low-contrast regions. Conclusion: Local image statistics can be incorporated in filtering operations to equip them with spatial adaptivity to spatial
SU-F-I-10: Spatially Local Statistics for Adaptive Image Filtering
Energy Technology Data Exchange (ETDEWEB)
Iliopoulos, AS; Sun, X [Duke University, Durham, NC (United States); Floros, D [Aristotle University of Thessaloniki (Greece); Zhang, Y; Yin, FF; Ren, L [Duke University Medical Center, Durham, NC (United States); Pitsianis, N [Aristotle University of Thessaloniki (Greece); Duke University, Durham, NC (United States)
2016-06-15
Purpose: To facilitate adaptive image filtering operations, addressing spatial variations in both noise and signal. Such issues are prevalent in cone-beam projections, where physical effects such as X-ray scattering result in spatially variant noise, violating common assumptions of homogeneous noise and challenging conventional filtering approaches to signal extraction and noise suppression. Methods: We present a computational mechanism for probing into and quantifying the spatial variance of noise throughout an image. The mechanism builds a pyramid of local statistics at multiple spatial scales; local statistical information at each scale includes (weighted) mean, median, standard deviation, median absolute deviation, as well as histogram or dynamic range after local mean/median shifting. Based on inter-scale differences of local statistics, the spatial scope of distinguishable noise variation is detected in a semi- or un-supervised manner. Additionally, we propose and demonstrate the incorporation of such information in globally parametrized (i.e., non-adaptive) filters, effectively transforming the latter into spatially adaptive filters. The multi-scale mechanism is materialized by efficient algorithms and implemented in parallel CPU/GPU architectures. Results: We demonstrate the impact of local statistics for adaptive image processing and analysis using cone-beam projections of a Catphan phantom, fitted within an annulus to increase X-ray scattering. The effective spatial scope of local statistics calculations is shown to vary throughout the image domain, necessitating multi-scale noise and signal structure analysis. Filtering results with and without spatial filter adaptation are compared visually, illustrating improvements in imaging signal extraction and noise suppression, and in preserving information in low-contrast regions. Conclusion: Local image statistics can be incorporated in filtering operations to equip them with spatial adaptivity to spatial
Barra, Adriano; Contucci, Pierluigi; Sandell, Rickard; Vernia, Cecilia
2014-02-01
How does immigrant integration in a country change with immigration density? Guided by a statistical mechanics perspective we propose a novel approach to this problem. The analysis focuses on classical integration quantifiers such as the percentage of jobs (temporary and permanent) given to immigrants, mixed marriages, and newborns with parents of mixed origin. We find that the average values of different quantifiers may exhibit either linear or non-linear growth on immigrant density and we suggest that social action, a concept identified by Max Weber, causes the observed non-linearity. Using the statistical mechanics notion of interaction to quantitatively emulate social action, a unified mathematical model for integration is proposed and it is shown to explain both growth behaviors observed. The linear theory instead, ignoring the possibility of interaction effects would underestimate the quantifiers up to 30% when immigrant densities are low, and overestimate them as much when densities are high. The capacity to quantitatively isolate different types of integration mechanisms makes our framework a suitable tool in the quest for more efficient integration policies.
International Nuclear Information System (INIS)
Kawasaki, Keiichi; Ishii, Kenji; Saito, Yoko; Oda, Keiichi; Kimura, Yuichi; Ishiwata, Kiichi
2008-01-01
In clinical cerebral 2-[ 18 F]fluoro-2-deoxy-D-glucose positron emission tomography (FDG-PET) studies, we sometimes encounter hyperglycemic patients with diabetes mellitus or patients who have not adhered to the fasting requirement. The objective of this study was to investigate the influence of mild hyperglycemia (plasma glucose range 110-160 mg/dl) on the cerebral FDG distribution patterns calculated by statistical parametric mapping (SPM). We studied 19 healthy subjects (mean age 66.2 years). First, all the subjects underwent FDG-PET scans in the fasting condition. Then, 9 of the 19 subjects (mean age 64.3 years) underwent the second FDG-PET scans in the mild hyperglycemic condition. The alterations in the FDG-PET scans were investigated using SPM- and region of interest (ROI)-based analyses. We used three reference regions: SPM global brain (SPMgb) used for SPM global mean calculation, the gray and white matter region computed from magnetic resonance image (MRIgw), and the cerebellar cortex (Cbll). The FDG uptake calculated as the standardized uptake value (average) in SPMgb, MRIgw, and Cbll regions in the mild hyperglycemic condition was 42.7%, 41.3%, and 40.0%, respectively, of that observed in the fasting condition. In SPM analysis, the mild hyperglycemia was found to affect the cerebral distribution patterns of FDG. The FDG uptake was relatively decreased in the gray matter, mainly in the frontal, temporal, and parietal association cortices, posterior cingulate, and precuneus in both SPMgb- and MRIgw-reference-based analyses. When Cbll was adopted as the reference region, those decrease patterns disappeared. The FDG uptake was relatively increased in the white matter, mainly in the centrum semiovale in all the reference-based analyses. It is noteworthy that the FDG distribution patterns were altered under mild hyperglycemia in SPM analysis. The decreased uptake patterns in SPMgb- (SPM default) and MRIgw-reference-based analyses resembled those observed in
Gómez-Carrasco, Susana; González-Sánchez, Lola; Aguado, Alfredo; Sanz-Sanz, Cristina; Zanchet, Alexandre; Roncero, Octavio
2012-09-07
In this work we present a dynamically biased statistical model to describe the evolution of the title reaction from statistical to a more direct mechanism, using quasi-classical trajectories (QCT). The method is based on the one previously proposed by Park and Light [J. Chem. Phys. 126, 044305 (2007)]. A recent global potential energy surface is used here to calculate the capture probabilities, instead of the long-range ion-induced dipole interactions. The dynamical constraints are introduced by considering a scrambling matrix which depends on energy and determine the probability of the identity/hop/exchange mechanisms. These probabilities are calculated using QCT. It is found that the high zero-point energy of the fragments is transferred to the rest of the degrees of freedom, what shortens the lifetime of H(5)(+) complexes and, as a consequence, the exchange mechanism is produced with lower proportion. The zero-point energy (ZPE) is not properly described in quasi-classical trajectory calculations and an approximation is done in which the initial ZPE of the reactants is reduced in QCT calculations to obtain a new ZPE-biased scrambling matrix. This reduction of the ZPE is explained by the need of correcting the pure classical level number of the H(5)(+) complex, as done in classical simulations of unimolecular processes and to get equivalent quantum and classical rate constants using Rice-Ramsperger-Kassel-Marcus theory. This matrix allows to obtain a ratio of hop/exchange mechanisms, α(T), in rather good agreement with recent experimental results by Crabtree et al. [J. Chem. Phys. 134, 194311 (2011)] at room temperature. At lower temperatures, however, the present simulations predict too high ratios because the biased scrambling matrix is not statistical enough. This demonstrates the importance of applying quantum methods to simulate this reaction at the low temperatures of astrophysical interest.
A statistical mechanics approach to Granovetter theory
Barra, Adriano; Agliari, Elena
2012-05-01
In this paper we try to bridge breakthroughs in quantitative sociology/econometrics, pioneered during the last decades by Mac Fadden, Brock-Durlauf, Granovetter and Watts-Strogatz, by introducing a minimal model able to reproduce essentially all the features of social behavior highlighted by these authors. Our model relies on a pairwise Hamiltonian for decision-maker interactions which naturally extends the multi-populations approaches by shifting and biasing the pattern definitions of a Hopfield model of neural networks. Once introduced, the model is investigated through graph theory (to recover Granovetter and Watts-Strogatz results) and statistical mechanics (to recover Mac-Fadden and Brock-Durlauf results). Due to the internal symmetries of our model, the latter is obtained as the relaxation of a proper Markov process, allowing even to study its out-of-equilibrium properties. The method used to solve its equilibrium is an adaptation of the Hamilton-Jacobi technique recently introduced by Guerra in the spin-glass scenario and the picture obtained is the following: shifting the patterns from [-1,+1]→[0.+1] implies that the larger the amount of similarities among decision makers, the stronger their relative influence, and this is enough to explain both the different role of strong and weak ties in the social network as well as its small-world properties. As a result, imitative interaction strengths seem essentially a robust request (enough to break the gauge symmetry in the couplings), furthermore, this naturally leads to a discrete choice modelization when dealing with the external influences and to imitative behavior à la Curie-Weiss as the one introduced by Brock and Durlauf.
Statistical Thermodynamics and Microscale Thermophysics
Carey, Van P.
1999-08-01
Many exciting new developments in microscale engineering are based on the application of traditional principles of statistical thermodynamics. In this text Van Carey offers a modern view of thermodynamics, interweaving classical and statistical thermodynamic principles and applying them to current engineering systems. He begins with coverage of microscale energy storage mechanisms from a quantum mechanics perspective and then develops the fundamental elements of classical and statistical thermodynamics. Subsequent chapters discuss applications of equilibrium statistical thermodynamics to solid, liquid, and gas phase systems. The remainder of the book is devoted to nonequilibrium thermodynamics of transport phenomena and to nonequilibrium effects and noncontinuum behavior at the microscale. Although the text emphasizes mathematical development, Carey includes many examples and exercises to illustrate how the theoretical concepts are applied to systems of scientific and engineering interest. In the process he offers a fresh view of statistical thermodynamics for advanced undergraduate and graduate students, as well as practitioners, in mechanical, chemical, and materials engineering.
Oravec, Heather Ann; Daniels, Christopher C.
2014-01-01
The National Aeronautics and Space Administration has been developing a novel docking system to meet the requirements of future exploration missions to low-Earth orbit and beyond. A dynamic gas pressure seal is located at the main interface between the active and passive mating components of the new docking system. This seal is designed to operate in the harsh space environment, but is also to perform within strict loading requirements while maintaining an acceptable level of leak rate. In this study, a candidate silicone elastomer seal was designed, and multiple subscale test articles were manufactured for evaluation purposes. The force required to fully compress each test article at room temperature was quantified and found to be below the maximum allowable load for the docking system. However, a significant amount of scatter was observed in the test results. Due to the stochastic nature of the mechanical performance of this candidate docking seal, a statistical process control technique was implemented to isolate unusual compression behavior from typical mechanical performance. The results of this statistical analysis indicated a lack of process control, suggesting a variation in the manufacturing phase of the process. Further investigation revealed that changes in the manufacturing molding process had occurred which may have influenced the mechanical performance of the seal. This knowledge improves the chance of this and future space seals to satisfy or exceed design specifications.
Wannier, Gregory Hugh
1966-01-01
Until recently, the field of statistical physics was traditionally taught as three separate subjects: thermodynamics, statistical mechanics, and kinetic theory. This text, a forerunner in its field and now a classic, was the first to recognize the outdated reasons for their separation and to combine the essentials of the three subjects into one unified presentation of thermal physics. It has been widely adopted in graduate and advanced undergraduate courses, and is recommended throughout the field as an indispensable aid to the independent study and research of statistical physics.Designed for
International Nuclear Information System (INIS)
Sorelli, Luca; Constantinides, Georgios; Ulm, Franz-Josef; Toutlemonde, Francois
2008-01-01
Advances in engineering the microstructure of cementitious composites have led to the development of fiber reinforced Ultra High Performance Concretes (UHPC). The scope of this paper is twofold, first to characterize the nano-mechanical properties of the phases governing the UHPC microstructure by means of a novel statistical nanoindentation technique; then to upscale those nanoscale properties, by means of continuum micromechanics, to the macroscopic scale of engineering applications. In particular, a combined investigation of nanoindentation, scanning electron microscope (SEM) and X-ray Diffraction (XRD) indicates that the fiber-matrix transition zone is relatively defect free. On this basis, a four-level multiscale model with defect free interfaces allows to accurately determine the composite stiffness from the measured nano-mechanical properties. Besides evidencing the dominant role of high density calcium silicate hydrates and the stiffening effect of residual clinker, the suggested model may become a useful tool for further optimizing cement-based engineered composites
Kamachi, Takashi; Yoshizawa, Kazunari
2016-02-22
A conformational search program for finding low-energy conformations of large noncovalent complexes has been developed. A quantitatively reliable semiempirical quantum mechanical PM6-DH+ method, which is able to accurately describe noncovalent interactions at a low computational cost, was employed in contrast to conventional conformational search programs in which molecular mechanical methods are usually adopted. Our approach is based on the low-mode method whereby an initial structure is perturbed along one of its low-mode eigenvectors to generate new conformations. This method was applied to determine the most stable conformation of transition state for enantioselective alkylation by the Maruoka and cinchona alkaloid catalysts and Hantzsch ester hydrogenation of imines by chiral phosphoric acid. Besides successfully reproducing the previously reported most stable DFT conformations, the conformational search with the semiempirical quantum mechanical calculations newly discovered a more stable conformation at a low computational cost.
Hawk, Eric Leigh
1999-02-01
How group increment methods may be used to predict standard enthalpies of formation of alkanes is outlined as an undergraduate computational chemistry experiment. The experiment requires input and output data sets. Although users may create their own data sets, both sets are provided. The input data set contains experimentally determined gas-phase standard enthalpies of formation and calculated steric energies for 10 alkanes. The steric energy for an alkane is calculated via a Molecular Mechanics approach employing Allinger's MM3 force field. Linear regression analysis on data contained in the input data set generates the coefficients that are used with the output data set to calculate standard enthalpies of formation for 15 alkanes. The average absolute error for the calculated standard enthalpies of formation is 1.22 kcal/mol. The experiment is highly suited to those interested in incorporating more computational chemistry in their curricula. In this regard, it is ideally suited for a physical chemistry laboratory, but it may be used in an organic chemistry course as well.
DEFF Research Database (Denmark)
Abild-Pedersen, Frank; Nørskov, Jens Kehlet; Rostrup-Nielsen, Jens
2006-01-01
Mechanisms and energetics of graphene growth catalyzed by nickel nanoclusters were studied using ab initio density functional theory calculations. It is demonstrated that nickel step-edge sites act as the preferential growth centers for graphene layers on the nickel surface. Carbon is transported......, and it is argued how these processes may lead to different nanofiber structures. The proposed growth model is found to be in good agreement with previous findings....
The problem of phase transitions in statistical mechanics
International Nuclear Information System (INIS)
Martynov, Georgii A
1999-01-01
The first part of this review deals with the single-phase approach to the statistical theory of phase transitions. This approach is based on the assumption that a first-order phase transition is due to the loss of stability of the parent phase. We demonstrate that it is practically impossible to find the coordinates of the transition points using this criterion in the framework of the global Gibbs theory which describes the state of the entire macroscopic system. On the basis of the Ornstein-Zernike equation we formulate a local approach that analyzes the state of matter inside the correlation sphere of radius R c ∼ 10 A. This approach is proved to be as rigorous as the Gibbs theory. In the context of the local approach we formulate a criterion that allows finding the transition points without calculating the chemical potential and the pressure of the second conjugate phase. In the second part of the review we consider second-order phase transitions (critical phenomena). The Kadanoff-Wilson theory of critical phenomena is analyzed, based on the global Gibbs approach. Again we use the Ornstein-Zernike equation to formulate a local theory of critical phenomena. With regard to experimentally established quantities this theory yields precisely the same results as the Kadanoff-Wilson theory; secondly, the local approach allows the prediction of many previously unknown details of critical phenomena, and thirdly, the local approach paves the way for constructing a unified theory of liquids that will describe the behavior of matter not only in the regular domain of the phase diagram, but also at the critical point and in its vicinity. (reviews of topical problems)
Moral foundations in an interacting neural networks society: A statistical mechanics analysis
Vicente, R.; Susemihl, A.; Jericó, J. P.; Caticha, N.
2014-04-01
The moral foundations theory supports that people, across cultures, tend to consider a small number of dimensions when classifying issues on a moral basis. The data also show that the statistics of weights attributed to each moral dimension is related to self-declared political affiliation, which in turn has been connected to cognitive learning styles by the recent literature in neuroscience and psychology. Inspired by these data, we propose a simple statistical mechanics model with interacting neural networks classifying vectors and learning from members of their social neighbourhood about their average opinion on a large set of issues. The purpose of learning is to reduce dissension among agents when disagreeing. We consider a family of learning algorithms parametrized by δ, that represents the importance given to corroborating (same sign) opinions. We define an order parameter that quantifies the diversity of opinions in a group with homogeneous learning style. Using Monte Carlo simulations and a mean field approximation we find the relation between the order parameter and the learning parameter δ at a temperature we associate with the importance of social influence in a given group. In concordance with data, groups that rely more strongly on corroborating evidence sustain less opinion diversity. We discuss predictions of the model and propose possible experimental tests.
In vivo Comet assay--statistical analysis and power calculations of mice testicular cells.
Hansen, Merete Kjær; Sharma, Anoop Kumar; Dybdahl, Marianne; Boberg, Julie; Kulahci, Murat
2014-11-01
The in vivo Comet assay is a sensitive method for evaluating DNA damage. A recurrent concern is how to analyze the data appropriately and efficiently. A popular approach is to summarize the raw data into a summary statistic prior to the statistical analysis. However, consensus on which summary statistic to use has yet to be reached. Another important consideration concerns the assessment of proper sample sizes in the design of Comet assay studies. This study aims to identify a statistic suitably summarizing the % tail DNA of mice testicular samples in Comet assay studies. A second aim is to provide curves for this statistic outlining the number of animals and gels to use. The current study was based on 11 compounds administered via oral gavage in three doses to male mice: CAS no. 110-26-9, CAS no. 512-56-1, CAS no. 111873-33-7, CAS no. 79-94-7, CAS no. 115-96-8, CAS no. 598-55-0, CAS no. 636-97-5, CAS no. 85-28-9, CAS no. 13674-87-8, CAS no. 43100-38-5 and CAS no. 60965-26-6. Testicular cells were examined using the alkaline version of the Comet assay and the DNA damage was quantified as % tail DNA using a fully automatic scoring system. From the raw data 23 summary statistics were examined. A linear mixed-effects model was fitted to the summarized data and the estimated variance components were used to generate power curves as a function of sample size. The statistic that most appropriately summarized the within-sample distributions was the median of the log-transformed data, as it most consistently conformed to the assumptions of the statistical model. Power curves for 1.5-, 2-, and 2.5-fold changes of the highest dose group compared to the control group when 50 and 100 cells were scored per gel are provided to aid in the design of future Comet assay studies on testicular cells. Copyright © 2014 Elsevier B.V. All rights reserved.
Innovations in Statistical Observations of Consumer Prices
Directory of Open Access Journals (Sweden)
Olga Stepanovna Oleynik
2016-10-01
Full Text Available This article analyzes the innovative changes in the methodology of statistical surveys of consumer prices. These changes are reflected in the “Official statistical methodology for the organization of statistical observation of consumer prices for goods and services and the calculation of the consumer price index”, approved by order of the Federal State Statistics Service of December 30, 2014 no. 734. The essence of innovation is the use of mathematical methods in determining the range of studies objects of trade and services, in calculating the sufficient observable price quotes based on price dispersion, the proportion of the observed product (service, a representative of consumer spending, as well as the indicator of the complexity of price registration. The authors analyzed the mathematical calculations of the required number of quotations for observation in the Volgograd region in 2016, the results of calculations are compared with the number of quotes included in the monitoring. The authors believe that the implementation of these mathematical models allowed to substantially reduce the influence of the subjective factor in the organization of monitoring of consumer prices, and therefore to increase the objectivity of the resulting statistics on consumer prices and inflation. At the same time, the proposed methodology needs further improvement in terms of payment for goods, products (services by representatives having a minor share in consumer expenditure.