2014 January - 29 articles
Wheel-bearings easily acquire defects due to their high-speed operating conditions and constant metal-metal contact, so defect detection is of great importance for railroad safety. The conventional spectral kurtosis (SK) technique provides an optimal...
In this paper, new techniques that allow conditional entropy to estimate the combinatorics of symbols are applied to animal communication studies to estimate the communication’s repertoire size. By using the conditional entropy estimates at multiple...
Using mobile phone records and information theory measures, our daily lives have been recently shown to follow strict statistical regularities, and our movement patterns are, to a large extent, predictable. Here, we apply entropy and predictability m...
Branching network is one of the most universal phenomena in living or non-living systems, such as river systems and the bronchial trees of mammals. To topologically characterize the branching networks, the Branch Length Similarity (BLS) entropy was s...
Modeling financial time series at different time scales is still an open challenge. The choice of a suitable indicator quantifying the distance between the model and the data is therefore of fundamental importance for selecting models. In this paper,...
We review light assisted collisions in a high-density far-off resonant optical trap (FORT). By tuning the parameters of the light that induces the collisions, the effects of the collisions can be controlled. Trap loss can be suppressed even at high a...
We develop a strategy to design and evaluate high-entropy alloys (HEAs) for structural use in the transportation and energy industries. We give HEA goal properties for low (≤150 °C), medium (≤450 °C) and high (≥1,100 °C) use temperatures. A systemati...
The purpose of this paper is to present a new kind of analytical method, the so-called residual power series, to predict and represent the multiplicity of solutions to nonlinear boundary value problems of fractional order. The present method is capa...
In this paper a correction factor for Jennrich’s statistic is introduced in order to be able not only to test the stability of correlation structure, but also to identify the time windows where the instability occurs. If Jennrich’s statistic is only...
The flow of a compressible fluid with slip through a cylinder with an asymmetric local constriction has been considered both numerically, as well as analytically. For the numerical work, a particle-based method whose dynamics is governed by the multi...
This paper derives the entropy of a generalized half-logistic distribution based on Type-II censored samples, obtains some entropy estimators by using Bayes estimators of an unknown parameter in the generalized half-logistic distribution based on Typ...
In this paper, we investigate adaptive switched generalized function projective synchronization between two new different hyperchaotic systems with unknown parameters, which is an extension of the switched modified function projective synchronization...
Casing coupling location signals provided by the magnetic localizer in retractors are typically used to ascertain the position of casing couplings in horizontal wells. However, the casing coupling location signal is usually submerged in noise, which...
In this study multi-component (AlCrTaTiZr)NxSiy high-entropy coatings were developed by co-sputtering of AlCrTaTiZr alloy and Si in an Ar/N2 mixed atmosphere with the application of different substrate biases and Si-target powers. Their nanomechanica...
Rare, but important, transition events between long-lived states are a key feature of many molecular systems. In many cases, the computation of rare event statistics by direct molecular dynamics (MD) simulations is infeasible, even on the most powerf...
Quantum Monte Carlo methods are among the most accurate algorithms for predicting properties of general quantum systems. We briefly introduce ground state, path integral at finite temperature and coupled electron-ion Monte Carlo methods, their merits...
Explicit or implicit expressions of potential energy surfaces (PES) represent the basis of our ability to simulate condensed matter systems, possibly understanding and sometimes predicting their properties by purely computational methods. The paper p...
A good deal of molecular dynamics simulations aims at predicting and quantifying rare events, such as the folding of a protein or a phase transition. Simulating rare events is often prohibitive, especially if the equations of motion are high-dimensio...
In this work, we make an attempt to answer the question of what a multiscale problem is in Molecular Dynamics (MD), or, more in general, in Molecular Simulation (MS). By introducing the criterion of separability of scales, we identify three major (re...
Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods ba...
Computing quantum dynamics in condensed matter systems is an open challenge due to the exponential scaling of exact algorithms with the number of degrees of freedom. Current methods try to reduce the cost of the calculation using classical dynamics a...
We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response reg...
This paper invites the reader to learn more about time integrators for Molecular Dynamics simulation through a simple MATLAB implementation. An overview of methods is provided from an algorithmic viewpoint that emphasizes long-time stability and fini...
Quantum time correlation functions are often the principal objects of interest in experimental investigations of the dynamics of quantum systems. For instance, transport properties, such as diffusion and reaction rate coefficients, can be obtained by...
Malliavin weight sampling (MWS) is a stochastic calculus technique for computing the derivatives of averaged system properties with respect to parameters in stochastic simulations, without perturbing the system’s dynamics. It applies to systems in or...
In this review, we discuss the Dynamical approach to Non-Equilibrium Molecular Dynamics (D-NEMD), which extends stationary NEMD to time-dependent situations, be they responses or relaxations. Based on the original Onsager regression hypothesis, imple...
We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In collective-var...
As shown by Jarzynski, free energy differences between equilibrium states can be expressed in terms of the statistics of work carried out on a system during non-equilibrium transformations. This exact result, as well as the related Crooks fluctuation...
This paper investigates the applicability of thermodynamic concepts and principles to competitive systems. We show that Tsallis entropies are suitable for the characterisation of systems with transitive competition when mutations deviate from Gibbs m...
