Two novel methods for vibration diagnosis to characterize non-linear response

Poincaré maps have been proved to be a valuable tool in the analysis of non-linear dynamical systems, which usually reduce a continuous phase flow into a two-dimensional discrete map. However, they may be inconvenient for reflecting some characteristics of the system response. In this paper, two novel methods, using the period sampling peak-to-peak value (PSP) diagram and the modified Poincaré map, are presented for characterizing different types of non-linear response. These two methods take advantage of some parameters of the response, such as the peak-to-peak value within an exterior excitation period and the mean value of the displacement. In the PSP diagram method, a two-dimensional graph is plotted by taking the peak-to-peak value as ordinate and the sequential periodically sampling number as abscissa. On the other hand, the modified Poincaré map takes the mean value of the velocity within an exterior excitation period as ordinate and the relevant mean value of the displacement as abscissa. The non-linear responses of a Duffing system, a pendulum with circular motion support and an oscillating circuit are studied by these methods. We also studied the intermittent chaos of the Lorenz system by the PSP diagram method. The PSP diagram is a set of mapping points, which form: a straight line for a one-period response; multi-straight lines for a multi-period response; orderly periodic curves for a quasi-period response; long lines interrupted by transitoriness confusion points for intermittent chaos; and totally out-of-order points for chaos. The figures for the modified Poincaré maps for the period, multi-period, quasi-period responses and chaos are almost identical to those for the Poincaré maps, but the modified maps take more sampling points and can reflect the mean values of the responses. Some numerical results are given based on these methods to show their efficiency in distinguishing different non-linear responses.     

Comparison of direct sampling and emulsion analysis using a filter furnace for the determination of lead in crude oil by graphite furnace atomic absorption spectrometry

The determination of trace elements in crude oil is difficult due to the complex nature of the sample and the various different chemical forms in which the metals can occur. The advantage of graphite furnace atomic absorption spectrometry is that only a minimum of sample pretreatment is required. In this work two techniques have been compared to establish a fast and reliable method for lead determination in crude oil. In the first one the crude oil samples were weighed directly onto solid sampling (SS) platforms and introduced into the graphite tube for analysis. In the second one the samples were prepared as oil-in-water emulsions and analyzed in a filter furnace (FF). Twenty μL of a mixture of 0.5 mg L^− 1 Pd + 0.3 mg L^− 1 Mg + Triton X-100 has been used as the modifier, and calibration against aqueous solutions has been used for both methods. The sensitivity obtained with the FF was more than a factor of two better than that with SS; however, as a larger sample mass could be introduced in the latter case, so that the limits of detection for both techniques were 0.004 mg kg^− 1. Seven crude oil samples were analyzed using the two procedures, and all results were in agreement at a 95% confidence level using a paired Student's t-test. For validation purposes, three crude oil samples have been mineralized using an open-vessel acid digestion, and the results were in agreement with those found with direct sampling and with emulsion sampling using FF according to ANOVA test. Both methods are simple, fast and reliable, being appropriated for routine analysis; however, the direct method using SS technology should be preferred because of its simplicity, speed and commercial availability.     

Simulated annealing in the presence of noise

In many practical optimization problems, evaluation of a solution is subject to noise, e.g., due to stochastic simulations or measuring errors. Therefore, heuristics are needed that are capable of handling such noise. This paper first reviews the state-of-the-art in applying simulated annealing to noisy optimization problems. Then, two new algorithmic variants are proposed: an improved version of stochastic annealing that allows for arbitrary annealing schedules, and a new approach called simulated annealing in noisy environments (SANE). The latter integrates ideas from statistical sequential selection in order to reduce the number of samples required for making an acceptance decision with sufficient statistical confidence. Finally, SANE is shown to significantly outperform other state-of-the-art simulated annealing techniques on a stochastic travelling salesperson problem.     

Piezoelectricity of ordered (ScxGa1-xN) alloys from first principles

First-principles calculations are performed to compute the e₃₃ piezoelectric coefficients of GaN, ScN and (Sc_xGa_1-xN) alloys exhibiting an alternation of hexagonal GaN, with hexagonal ScN along the c-axis. For Sc compositions larger than 50%, each atom has nearly five nearest neighbors (i.e., the ground state exhibits a phase that is five-fold coordinated). On the other hand, Sc-deficient (Sc, Ga) N alloys adopt a ground-state that is four-fold coordinated). The magnitude of e₃₃ in the Sc-deficient ideally ordered (Sc_0.25Ga_0.75N) is found to be larger than the magnitude of the corresponding e₃₃ coefficients resulting from the compositional weighted average over the hexagonal (h-ScN) and the wurtzite (w-GaN) parent compounds. On the other hand, the e₃₃ coefficients of the Sc-rich ordered (Sc_0.75Ga_0.25N) is found to be negligibly small. In addition, e₃₃ piezoelectric coefficients in ordered (Sc_0.5Ga_0.5N) exhibit quite large magnitudes, due to the nonpolar to polar transition occurs at Sc composition x = 0.5, and thus can bridge the corresponding coefficients of (Ga, In) N and ferroelectric alloys. The microscopic origins for this huge enhancement in the piezoelectric behavior in Sc-low and Sc-intermediate alloys and the role of each atom are revealed and discussed.     

Alternative proof and interpretations for a recent state-dependent importance sampling scheme

Recently, a state-dependent change of measure for simulating overflows in the two-node tandem queue was proposed by Dupuis et al. (Ann. Appl. Probab. 17(4):1306–1346, 2007), together with a proof of its asymptotic optimality. In the present paper, we present an alternative, shorter and simpler proof. As a side result, we obtain interpretations for several of the quantities involved in the change of measure in terms of likelihood ratios. Part of this research has been funded by the Dutch BSIK/BRICKS project; part of this research was done while the first author was visiting INRIA/IRISA, Rennes, France.     

Solving multistage asset investment problems by the sample average approximation method

The vast size of real world stochastic programming instances requires sampling to make them practically solvable. In this paper we extend the understanding of how sampling affects the solution quality of multistage stochastic programming problems. We present a new heuristic for determining good feasible solutions for a multistage decision problem. For power and log-utility functions we address the question of how tree structures, number of stages, number of outcomes and number of assets affect the solution quality. We also present a new method for evaluating the quality of first stage decisions.     

Stochastic Order and Generalized Weighted Mean Invariance

In this paper, we present order invariance theoretical results for weighted quasi-arithmetic means of a monotonic series of numbers. The quasi-arithmetic mean, or Kolmogorov–Nagumo mean, generalizes the classical mean and appears in many disciplines, from information theory to physics, from economics to traffic flow. Stochastic orders are defined on weights (or equivalently, discrete probability distributions). They were introduced to study risk in economics and decision theory, and recently have found utility in Monte Carlo techniques and in image processing. We show in this paper that, if two distributions of weights are ordered under first stochastic order, then for any monotonic series of numbers their weighted quasi-arithmetic means share the same order. This means for instance that arithmetic and harmonic mean for two different distributions of weights always have to be aligned if the weights are stochastically ordered, this is, either both means increase or both decrease. We explore the invariance properties when convex (concave) functions define both the quasi-arithmetic mean and the series of numbers, we show its relationship with increasing concave order and increasing convex order, and we observe the important role played by a new defined mirror property of stochastic orders. We also give some applications to entropy and cross-entropy and present an example of multiple importance sampling Monte Carlo technique that illustrates the usefulness and transversality of our approach. Invariance theorems are useful when a system is represented by a set of quasi-arithmetic means and we want to change the distribution of weights so that all means evolve in the same direction.     

Exact Recovery of Stochastic Block Model by Ising Model

In this paper, we study the phase transition property of an Ising model defined on a special random graph—the stochastic block model (SBM). Based on the Ising model, we propose a stochastic estimator to achieve the exact recovery for the SBM. The stochastic algorithm can be transformed into an optimization problem, which includes the special case of maximum likelihood and maximum modularity. Additionally, we give an unbiased convergent estimator for the model parameters of the SBM, which can be computed in constant time. Finally, we use metropolis sampling to realize the stochastic estimator and verify the phase transition phenomenon thfough experiments.     

Assessment of model chemistries for hydrofluoropolyethers: A DFT/M08‐HX benchmark study

In this work, we report the first detailed theoretical comparative conformational investigation between two different classes of hydrofluoropolyethers: dihydro‐ and dimethoxyfluoropolyethers. The main objective was to determine a cost‐effective computational methodology that could accurately reproduce the energetic rankings and thermal weight factors of the simplest examples of those two classes calculated with M08‐HX/triple‐ζ//M08‐HX/double‐ζ benchmark model chemistries. Between the tested methodologies, M08‐HX/aug‐pcseg‐2//M08‐HX/pcseg‐1 was found to be the most appropriate, exhibiting a good accuracy and considerable reduction in computational cost with respect to the benchmark, being more than three times faster than M08‐HX/aug‐pcseg‐2//M08‐HX/aug‐pcseg‐1. This cost‐effective approach will be essential in future work when studying larger hydrofluoropolyethers, where the computational complexity associated with increasing number of conformers will require such approximations.     

Temperature‐shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins

Parallel cascade selection molecular dynamics (PaCS‐MD) is an enhanced conformational sampling method for searching structural transition pathways from a given reactant to a product. Recently, a temperature‐aided PaCS‐MD (Vinod et al., Eur. Biophys. J. 2016, 45, 463) has been proposed as its extension, in which the temperatures were introduced as additional parameters in conformational resampling, whereas the temperature is fixed in the original PaCS‐MD. In the present study, temperature‐shuffled PaCS‐MD is proposed as a further extension of temperature‐aided PaCS‐MD in which the temperatures are shuffled among different replicas at the beginning of each cycle of conformational resampling. To evaluate their conformational sampling efficiencies, the original, temperature‐aided, and temperature‐shuffled PaCS‐MD were applied to a protein‐folding process of Trp‐cage, and their minimum computational costs to identify the native state were addressed. Through the evaluation, it was confirmed that temperature‐shuffled PaCS‐MD remarkably accelerated the protein‐folding process of Trp‐cage compared with the other methods. © 2017 Wiley Periodicals, Inc.