Search results for "Entropy"
showing 10 items of 496 documents
Surface Segregation Entropy of Protons and Oxygen Vacancies in BaZrO3
2016
The perovskite BaZrO3 has attracted considerable attention in the recent decade due to its high temperature proton conducting properties, and possible application as electrolyte in intermediate temperature fuel cells and electrolyzers. In this contribution, we performed, for the first time, first-principles calculations of the phonon contribution to the defect thermodynamics of the ZrO2 terminated (001) surface of BaZrO3. The approach allows us to determine both the segregation enthalpy and entropy of defects, which we apply to two fundamental defects in BaZrO3; fully charged oxygen vacancies (vO••) and protonic defects (OHO•). The calculations show that both defects exhibit favorable segre…
Analysis of Cardiac Pulse Arrival Time Series at Rest and during Physiological Stress
2022
The study of cardiovascular dynamics is pivotal in the prevention and monitoring of cardiovascular diseases. Pulse Arrival Time (PAT) series contain information concerning not only the dynamics of the Autonomic Nervous System (ANS), but of all the systems involved in the regulation of cardiovascular homeostasis. This study aims to highlight how indexes extracted from PAT series in time-, frequency- and information-domain allow to discriminate among different physiological conditions. Analyses were carried out on 76 young healthy subjects, at rest and during orthostatic or mental stress. Our results show that PAT indexes vary according to the ANS condition, and may thus be useful parameters …
Entropy, Lyapunov exponents, and rigidity of group actions
2018
This text is an expanded series of lecture notes based on a 5-hour course given at the workshop entitled "Workshop for young researchers: Groups acting on manifolds" held in Teres\'opolis, Brazil in June 2016. The course introduced a number of classical tools in smooth ergodic theory -- particularly Lyapunov exponents and metric entropy -- as tools to study rigidity properties of group actions on manifolds. We do not present comprehensive treatment of group actions or general rigidity programs. Rather, we focus on two rigidity results in higher-rank dynamics: the measure rigidity theorem for affine Anosov abelian actions on tori due to A. Katok and R. Spatzier [Ergodic Theory Dynam. Systems…
Markov extensions for multi-dimensional dynamical systems
1999
By a result of F. Hofbauer [11], piecewise monotonic maps of the interval can be identified with topological Markov chains with respect to measures with large entropy. We generalize this to arbitrary piecewise invertible dynamical systems under the following assumption: the total entropy of the system should be greater than the topological entropy of the boundary of some reasonable partition separating almost all orbits. We get a sufficient condition for these maps to have a finite number of invariant and ergodic probability measures with maximal entropy. We illustrate our results by quoting an application to a class of multi-dimensional, non-linear, non-expansive smooth dynamical systems.
PREDICTION OF THERMODYNAMIC INSTABILITIES OF PROTEIN SOLUTIONS FROM SIMPLE PROTEIN-PROTEIN INTERACTIONS
2013
Statistical thermodynamics of protein solutions is often studied in terms of simple, microscopic models of particles interacting via pairwise potentials. Such modelling can reproduce the short range structure of protein solutions at equilibrium and predict thermodynamics instabilities of these systems. We introduce a square well model of effective protein-protein interaction that embeds the solvent's action. We modify an existing model [45] by considering a well depth having an explicit dependence on temperature, i.e. an explicit free energy character, thus encompassing the statistically relevant configurations of solvent molecules around proteins. We choose protein solutions exhibiting dem…
Event-based criteria in GT-STAF information indices: theory, exploratory diversity analysis and QSPR applications
2012
Versatile event-based approaches for the definition of novel information theory-based indices (IFIs) are presented. An event in this context is the criterion followed in the "discovery" of molecular substructures, which in turn serve as basis for the construction of the generalized incidence and relations frequency matrices, Q and F, respectively. From the resultant F, Shannon's, mutual, conditional and joint entropy-based IFIs are computed. In previous reports, an event named connected subgraphs was presented. The present study is an extension of this notion, in which we introduce other events, namely: terminal paths, vertex path incidence, quantum subgraphs, walks of length k, Sach's subg…
Classification of Congeneric and QSAR of Homologous Antileukemic S–Alkylcysteine Ketones
2021
Based on a set of six vector properties, the partial correlation diagram is calculated for a set of 28 S-alkylcysteine diazomethyl- and chloromethyl-ketone derivatives. Those with the greatest antileukemic activity in the same class correspond to high partial correlations. A periodic classification is performed based on information entropy. The first four characteristics denote the group, and the last two indicate the period. Compounds in the same period and, especially, group present similar properties. The most active substances are situated at the bottom right. Nine classes are distinguished. The principal component analysis of the homologous compounds shows five subclasses included in t…
Local softening of information geometric indicators of chaos in statistical modeling in the presence of quantum-like considerations
2013
In a previous paper (C. Cafaro et al., 2012), we compared an uncorrelated 3D Gaussian statistical model to an uncorrelated 2D Gaussian statistical model obtained from the former model by introducing a constraint that resembles the quantum mechanical canonical minimum uncertainty relation. Analysis was completed by way of the information geometry and the entropic dynamics of each system. This analysis revealed that the chaoticity of the 2D Gaussian statistical model, quantified by means of the Information Geometric Entropy (IGE), is softened or weakened with respect to the chaoticity of the 3D Gaussian statistical model due to the accessibility of more information. In this companion work, we…
Fluctuation theorems for non-Markovian quantum processes
2013
Exploiting previous results on Markovian dynamics and fluctuation theorems, we study the consequences of memory effects on single realizations of nonequilibrium processes within an open system approach. The entropy production along single trajectories for forward and backward processes is obtained with the help of a recently proposed classical-like non-Markovian stochastic unravelling, which is demonstrated to lead to a correction of the standard entropic fluctuation theorem. This correction is interpreted as resulting from the interplay between the information extracted from the system through measurements and the flow of information from the environment to the open system: Due to memory e…
Collective dynamics in relativistic nuclear collisions
2014
Abstract I will review the current status of describing spacetime evolution of the relativistic nuclear collisions with fluid dynamics, and of determining the transport coefficients of strongly interacting matter. The fluid dynamical models suggest that shear viscosity to entropy density ratio of the matter is small. However, there are still considerable challenges in determining the transport coefficients, and especially their temperature dependence is still poorly constrained.