Around Multicolour Disordered Lattice Gas

We consider a system of multicolour disordered lattice gas, following closely the (monocolour) introduced by Faggionato and Martinelli^(3,4). We study the projection on the monocolour system and we derive an estimate of the closeness between grand canonical and canonical Gibbs measures. AMS Classification: Primary: 60K35, 82C20, 82C22     

Projection of Markov Measures May Be Gibbsian

We study the induced measure obtained from a 1-step Markov measure, supported by a topological Markov chain, after the mapping of the original alphabet onto another one. We give sufficient conditions for the induced measure to be a Gibbs measure (in the sense of Bowen) when the factor system is again a topological Markov chain. This amounts to constructing, when it does exist, the induced potential and proving its Hölder continuity. This is achieved through a matrix method. We provide examples and counterexamples to illustrate our results.     

Bubble point pressure estimates from Gibbs ensemble simulations

Bubble pressure points of ethanol–1,1,1,2,3,3,3-heptafluoropropane (HFC-227ea refrigerant) mixtures from the third Industrial Fluid Properties Simulation Challenge are computed using publicly available molecular simulation software. Several published force fields are compared against the known answers provided in the contest guidelines and the best force fields are used to make predictions for the unknown results.     

Paradigms and Paradoxes: Energetics of Aqueous Oxyanions of Nonmetals and Metalloids

The enthalpies of formation of simple nonmetal or metalloid oxyanions in aqueous solution are discussed. Archival values are cited and estimates are made. Trends prove evasive.     

Limit theorems for partially hyperbolic systems

We consider a large class of partially hyperbolic systems containing, among others, affine maps, frame flows on negatively curved manifolds, and mostly contracting diffeomorphisms. If the rate of mixing is sufficiently high, the system satisfies many classical limit theorems of probability theory.

     

Concentration inequalities for random fields via coupling

We present a new and simple approach to concentration inequalities in the context of dependent random processes and random fields. Our method is based on coupling and does not use information inequalities. In case one has a uniform control on the coupling, one obtains exponential concentration inequalities. If such a uniform control is no more possible, then one obtains polynomial or stretched-exponential concentration inequalities. Our abstract results apply to Gibbs random fields, both at high and low temperatures and in particular to the low-temperature Ising model which is a concrete example of non-uniformity of the coupling.      

The decisive role of calorimetric measurements in equilibrium phase diagram calculations

In this paper, examples are given of how calorimetric values can give greater certainty to phase equilibria calculated from thermodynamic data. Errors that may arise when phase diagram evaluations are carried out largely from the basis of Gibbs energy information only are illustrated by reference to recent evaluations of the Ti?Si system and the resulting calculated oxidation behaviour of titanium silicides. The importance of calorimetric values for calculation of metastable phase equilibria is demonstrated by results of work on the AlN?TiN hard-metal coating system. Finally, suggestions are made with regard to areas of work where calorimetric data are urgently needed.     

On the concept of point value in the infinite-dimensional realization theory

In this article, we study the effect of the chosen representation of a point value (and point evaluation) on the class of periodic signals realizable using a certain type of infinite-dimensional linear system. By suitably representing the point evaluation at the origin in a Hilbert space, we are able to give a complete characterization of its extensions. These extensions involve a new concept called δ-sequence, the use of which as an observation operator of an infinite-dimensional linear system is studied in this article. In particular, we consider their use in the realization of periodic signals. We also investigate how the use of δ-sequences affects the convergence properties of such realizations; we consider the rate and character of convergence and the removal of the Gibbs phenomenon. As still a further demonstration of the significance of the chosen concept of a point value, we discuss the use of distributional point values in the realization of periodic distributions. The possible applications of this work lie in regulator problems of infinite-dimensional control theory, as is indicated by the well-known internal model principle.     

A Generalized Markov Sampler

A recent development of the Markov chain Monte Carlo (MCMC) technique is the emergence of MCMC samplers that allow transitions between different models. Such samplers make possible a range of computational tasks involving models, including model selection, model evaluation, model averaging and hypothesis testing. An example of this type of sampler is the reversible jump MCMC sampler, which is a generalization of the Metropolis–Hastings algorithm. Here, we present a new MCMC sampler of this type. The new sampler is a generalization of the Gibbs sampler, but somewhat surprisingly, it also turns out to encompass as particular cases all of the well-known MCMC samplers, including those of Metropolis, Barker, and Hastings. Moreover, the new sampler generalizes the reversible jump MCMC. It therefore appears to be a very general framework for MCMC sampling. This paper describes the new sampler and illustrates its use in three applications in Computational Biology, specifically determination of consensus sequences, phylogenetic inference and delineation of isochores via multiple change-point analysis.