bluuebunny/crossref_metadata_2025_split huggingface dataset:
DeviceNet reliability assessment using physical and data link layer parameters
Authors: Lei Yong , Djurdjanovic Dragan , Ni Jun 
Published: August 2010

AbstractSince the 1990s, the increasing deployments of networked automation systems led to increased manufacturing productivity, improved interchangeability of devices from different vendors, facilitated flexibility and reconfigurability for various applications and improved reliability, while reducing installation and maintenance costs. However, the reliability of a network has great impact on the reliability of a networked automation system. This paper presents a novel network reliability assessment method that provides diagnostic and prognostic information for DeviceNet. This work proposes a hybrid network error analysis method using combined physical and datalink layer features to provide complete communication log information. Furthermore, a network/node time to failure (bus‐off) prediction algorithm was developed based on the analysis of the patterns of the interrupted packets on the network. The method developed in this study can be used for network reliability evaluation and diagnosis, facilitating better network maintenance decision making. A laboratory testbed was constructed and the experiments on network and node time to failure were conducted to demonstrate the concept. Experimental results show that the proposed method can fully reconstruct the communication log, and predict the network/node bus‐off time successfully. Copyright © 2010 John Wiley & Sons, Ltd.
Establishment of an effective product liability prevention plan by analyzing product liability cases
Authors: Lee Sehee , Yang Jeongsam , Kim Gwangsub 
Published: August 2010

AbstractThe tightening of product liability (PL) law and the growth of consumer demand for product safety make PL a critical issue of business management. In this paper, we establish an effective PL prevention plan by analyzing representative PL cases in Korea, the United States, and Japan. We consider the type of product, the type of defect, the cause of defects, and the results of PL lawsuits. Most PL problems are due to manufacturing defects. Damage and defects are uniformly distributed over various types of products. The analysis results indicate that we should not be limited to issues of product safety. We should also consider a responsible PL prevention plan that can protect consumers from risk of damage. In preventing design defects, we should give special consideration to the technical and legal aspects of a design review so that we can improve the conventional prevention plans. Manufacturing defects should be prevented through a product safety review tailored to the product characteristics. Moreover, we endeavor to prevent instruction defects by analyzing the characteristics of the environment in which a product is used. Copyright © 2010 John Wiley & Sons, Ltd.
Some theoretical questions about the G‐particle‐hole hypervirial equation
Authors: Valdemoro C. , Alcoba D. R. , Tel L. M. , Pérez‐Romero E. 
Published: August 2010

AbstractBy applying a matrix contracting mapping, involving the G‐particle‐hole operator, to the matrix representation of the N‐electron density hypervirial equation, one obtains the G‐particle‐hole hypervirial (GHV) equation (Alcoba, et al., Int J Quant Chem 2009, 109, 3178). This equation may be solved by exploiting the stationary property of the hypervirials (Hirschfelder, J Chem Phys 1960, 33, 1462; Fernández and Castro, Hypervirial Theorems., Lecture Notes in Chemistry Series 43, 1987) and by following the general lines of Mazziotti's approach for solving the anti‐Hermitian contracted Schrödinger equation (Mazziotti, Phys Rev Lett 2006, 97, 143002), which can be identified with the second‐order density hypervirial equation. The accuracy of the results obtained with this method when studying the ground‐state of a set of atoms and molecules was excellent when compared with the equivalent full configuration interaction (FCI) quantities. Here, we analyze two open questions: under what conditions the solution of the GHV equation corresponds to a Hamiltonian eigenstate, and the possibility of extending the field of application of this methodology to the study of excited and multiconfigurational states. A brief account of the main difficulties that arise when studying this type of states is described. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Ab initio treatment of charge exchange in H+ + CH collisions
Authors: Bene E. , Halász G. J. , Vibók Á. , Errea L. F. , Méndez L. , Rabadán I. , Bacchus‐Montabonel M. C. 
Published: August 2010

AbstractCalculations of charge transfer total cross section in proton collisions with CH are presented at collision energies 10 eV < E < 6.25 keV. Two‐state calculations using the sudden approximation for rotation and vibration do not show significant differences with respect to the simple Franck‐Condon approximation, which is appropriate for energies above 200 eV. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Analysis of vibrational modes of the P4 molecule through hyperspherical variants of the local orthogonal coordinates: The limit of dissociation in dimers
Authors: Ragni Mirco , Prudente Frederico V. , Bitencourt Ana C. P. , Barreto Patricia R. P. 
Published: August 2010

AbstractIn this work, we discuss the representation in different orthogonal coordinates sets of highly symmetric P4 molecule whose equilibrium configuration is tetrahedral. For this purpose, the H (or diatom–diatom) and Wigner orthogonal representations are used to study the singlet (ground) electronic state of the title molecule, whereas the V (or diatom–satellites) scheme is used in the triplet electronic state analysis. The equilibrium geometries and the respective electronic energies of Pn, n = 1,…,4, are determined using the coupled cluster and DFT methodologies. Moreover, the vibrational harmonic modes and the minimum energy path of the P4 dissociation in P2 dimers are calculated within DFT procedure. From these calculations, the diatom–diatom and Wigner vectors are used to analyze the behavior of vibrational modes, and the possible fragmentation channels (P4 → 2P2, P3 + P, P2 + 2P, 4P) are discussed. The presented results are compared, when available, with previous theoretical and experimental ones. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Relationships between complex core level spectra and materials properties
Authors: Nelin C. J. , Bagus P. S. , Ilton E. S. , Chambers S. A. , Kuhlenbeck H. , Freund H.‐J. 
Published: August 2010

AbstractThe XPS of many oxides are quite complex and there may be several peaks of significant intensity for each subshell. These peaks arise from many‐electron effects, which normally are treated with configuration interaction (CI) wavefunctions where static correlation effects are taken into account. It is common to use semiempirical methods to determine the matrix elements of the CI Hamiltonian and there are few rigorous CI calculations where parameters are not adjusted to fit experiment. In contrast, we present, in the present work, theoretical XPS spectra obtained with rigorous CI wavefunctions for CeO2 where the XPS are especially complex; several different core levels are studied. This study uses an embedded CeO8 cluster model to represent bulk CeO2 and the relativistic CI wavefunctions are determined using four‐component spinors from Dirac‐Fock calculations. In particular, we examine the importance of interatomic many‐body effects where there is a transfer of electrons from occupied oxygen 2p orbitals into empty cation orbitals as it is common to ascribe the complex XPS to this effect. We also contrast the importance of many‐body charge‐transfer effects for the isoelectronic cations of Ce4+ and La3+. The long‐range goal of this work is to relate the XPS features to the nature of the chemical bonding in CeO2 and we describe our progress toward this goal. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
1Se resonance States of two electron atoms by stabilization method
Authors: Saha Jayanta K. , Bhattacharyya S. , Mukherjee T. K. , Mukherjee P. K. 
Published: August 2010

AbstractStabilization method within variational framework has been applied to estimate the positions and widths of several doubly excited 1Se resonance states of two‐electron atoms [Z = 3–10] below N = 2 hydrogenic threshold. Multiexponent Hylleraas basis sets have been used to ensure the inclusion of electron correlation effects. Resonance parameters, namely the positions and widths of a number of such states, have been found for the first time and excellent agreement is observed for the resonance parameters of the states for which theoretical data already exist. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Determining molecule–particle reaction parameters
Authors: Madsen Marianne Sloth , Gross Allan , Mikkelsen Kurt V. 
Published: August 2010

AbstractWe present an approach for determining the detailed evolution of molecule–particle systems. Classical trajectory calculations have been performed for a molecule–particle system, where the molecule is SO2 and the particle is given by a water cluster. We present the detailed mechanisms of the energy transfer processes as the molecule approaches the particle and the reaction rates such as sticking coefficients. This study shows that the sticking coefficient for SO2 on water is close to one at stratospheric temperatures. These results are compared with those obtained using quantum mechanics/molecular mechanics in combination with statistical mechanics. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Free energy and structure of polyproline peptides: An ab initio and classical molecular dynamics investigation
Authors: Moradi Mahmoud , Lee Jung‐Goo , Babin Volodymyr , Roland Christopher , Sagui Celeste 
Published: August 2010

AbstractDepending on their environment, polyproline peptides form chiral helices that may be either left‐ (PPII) or right‐handed (PPI). Here, we have characterized both the structure and free energy landscapes of Ace‐(Pro)n‐Nme (n an integer less than 13) peptides, in vacuo and in implicit water environments. Both ab initio and classical molecular dynamics methods were used. In terms of the latter, we used a recently developed Adaptively Biased Molecular Dynamics (ABMD) method in conjunction with three different force fields (ff99, ff99SB, ff03) and two different Generalized Born models for the implicit solvent environment. Specifically, the ABMD method provides for an accurate description of the free energy landscapes in terms of a set of collective variables, which were carefully chosen as to reflect the “slow modes” of the polyproline peptides. These are primarily based on the cis‐trans isomerization associated with the prolyl bonds. In agreement with recent experimental results, the peptides form not only the pure PPII or PPI structures but also a large number of stable conformers having more or less similar free energies, whose distributions we have characterized. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Development of approximately spin projected energy derivatives for biradical systems
Authors: Kitagawa Y. , Saito T. , Nakanishi Y. , Kataoka Y. , Matsui T. , Kawakami T. , Okumura M. , Yamaguchis K. 
Published: August 2010

AbstractIn this article, we summarize a recent progress in our spin‐projected energy derivative method for broken‐symmetry (BS) solutions of singlet biradical systems. Because, the spin projection procedure that is based on the approximate spin projection (AP) method does not involve a spin contamination error, it improves the accuracy of an optimized geometry and a calculated vibrational frequency for the singlet biradical molecule with the low cost of computation. To examine the spin contamination error in the BS energy derivatives and to demonstrate the efficiency of the AP method, we carry out the geometry optimization and the vibrational calculation of singlet CR2 (R = H, F, and CH3) molecules that are the typical singlet biradical systems. The results indicate that the error in the singlet CH2 and C(CH3)2 molecules are serious, however, the error in the singlet CF2 molecule, which has electron withdrawing fluorine atoms is negligible. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Coupled‐cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled‐cluster method
Authors: Cammi R. 
Published: August 2010

AbstractThe theory for the analytical energy gradients of excited electronic state described by equation of motion couped‐cluster method (EOM‐CC) (Stanton, J Chem Phys, 1993, 99, 8840) has been generalized to molecules in solution within the polarizable continuum model (PCM) framework (Miertuš et al. Chem Phys 1981, 55, 117). The final equations of the PCM‐EOM gradients are developed at the single and double excitation level (CCSD) and are cast in a form similar to that developed for the ground state CC energy derivatives of solvated molecules (Cammi, J Chem Phys 2009, 131, 164104), involving contraction of effective one‐ and two‐particle density matrices with differentiated one‐ and two‐electron integrals over atomic orbitals. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
UNO‐ and ULO‐MRCC(Mk), AP‐UCC and AP‐UBD approaches to diradical systems
Authors: Nishihara Satomich , Yamanaka Shusuke , Saito Tohru , Kitagawa Yasutaka , Kawakami Takashi , Okumura Mitsutaka , Yamaguchi Kizashi 
Published: August 2010

AbstractIn this article, we performed spin‐unrestricted Hartree Fock (UHF) based coupled‐cluster (CC) and Bruckner CC double calculations of methylene, fluorine, HHeH diradical, and ozone. Mukherjee‐type (Mk) Multireference coupled‐cluster (MRCC) calculations of these species were also conducted by the use of UHF natural orbital (UNO) and UHF localized natural orbitals (ULO) as reference orbitals to elucidate size‐consistent error. Comparing calculated results of spin‐unrestricted Hartree‐Fock based coupled‐cluster (UCC) and spin‐unrestricted Bruckner‐Double (UBD) with those of MkMRCC, it was found that spin‐contamination errors of UCC and UBD solutions still remained, though this type of errors for these solutions was considered to be negligible in general. The comparison also revealed scope and applicability of approximate spin‐projection (AP) scheme for UCC and UBD, indicating that the AP procedure corrected spin‐contamination errors to yield good agreement with MRCC in energy. We also performed pure‐ and hybrid‐ density functional theory (DFT) calculations of the same systems, and those calculations provided reasonable singlet‐triplet energy gaps, which were qualitatively good agreement with those of MRCC, AP‐UCC, and AP‐UBD calculations. Implications of the computational results are discussed in relation to applicability of hybrid DFT to large superexchange coupled systems. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
On the simple constrained‐search reformulation of the Hohenberg–Kohn theorem to include degeneracies and more (1964–1979)
Authors: Levy Mel 
Published: August 2010

AbstractThe constrained‐search reformulation provides a transparent proof of the Hohenberg–Kohn theorem, while extending it to include degeneracies, solving the w‐representability problem, and more. This proof, as first presented at the 1979 Sanibel meeting, is reviewed within the context of a brief historical perspective and my interactions at that meeting. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Generalized Bode envelopes and generalized Nyquist theorem for analysis of uncertain systems
Authors: Nakhmani A. , Lichtsinder M. , Zeheb E. 
Published: August 2010

AbstractThis work is concerned with analysis of uncertain control systems, with regard to clustering of poles inside a simple symmetric bounded contour. We present and use the generalized Bode envelopes, generalized Mikhailov theorem, and the generalized Nyquist theorem for the simultaneous analysis of stability and quality of transient response of uncertain systems. Our results allow one to determine the number of open‐ and closed‐loop poles inside the given symmetric simply connected contour, for the entire uncertain family. The proposed method is computationally efficient and appropriate for solving complex control analysis problems, as evidenced in the examples. Copyright © 2010 John Wiley & Sons, Ltd.
Minimum‐variance control of astronomical adaptive optic systems with actuator dynamics under synchronous and asynchronous sampling
Authors: Raynaud H.‐F. , Correia C. , Kulcsár C. , Conan J.‐M. 
Published: August 2010

AbstractAdaptive optic (AO) systems are now routinely used in ground‐based telescopes to counter the effects of atmospheric turbulence. A deformable mirror (DM) generates a correction wavefront, which is subtracted from the turbulent wavefront using measurements of the residual phase provided by a wavefront sensor (WFS). Minimizing the variance of the residual phase defines a sampled data control problem combining a continuous time minimum‐variance (MV) performance criterion with a discrete‐time controller. For a fairly general class of linear time‐invariant DM and turbulence WFS models, this control problem can be transformed into an equivalent discrete‐time LQ optimization problem involving a set of (discrete‐time) control‐sufficient statistics of the incoming continuous‐time turbulence. This paper shows how to constructively solve this MV problem in the presence of DM's dynamics, starting from continuous‐time models of DM and turbulence. This result is extended to the case of asynchronous DM/WFS sampling. An illustrative application to optimal control of tip‐tilt turbulent modes for the European extremely large telescope in the presence of first‐order DM's dynamics is presented. Copyright © 2010 John Wiley & Sons, Ltd.
Consensus of second‐order multi‐agent systems with exogenous disturbances
Authors: Yang Hongyong , Zhang Zhenxing , Zhang Siying 
Published: August 2010

AbstractIn this paper, the consensus of second‐order multi‐agent dynamical systems with exogenous disturbances is studied. A pinning control strategy is designed for a part of agents of the multi‐agent systems without disturbances, and this pinning control can bring multiple agents' states to reaching an expected consensus track. Under the influence of the disturbances, disturbance observers‐based control (DOBC) is developed for disturbances generated by an exogenous system to estimate the disturbances. Asymptotical consensus of the multi‐agent systems with disturbances under the composite controller can be achieved for fixed and switching topologies. Finally, by applying an example of multi‐agent systems with switching topologies and exogenous disturbances, the consensus of multi‐agent systems is reached under the DOBC with the designed parameters. Copyright © 2010 John Wiley & Sons, Ltd.
Guaranteed cost control of uncertain discrete‐time singular Markov jump systems with indefinite quadratic cost
Authors: Ma Shuping , Boukas El‐Kébir 
Published: August 2010

AbstractThe guaranteed cost control problem for discrete‐time singular Markov jump systems with parameter uncertainties is discussed. The weighting matrix in quadratic cost function is indefinite. For full and partial knowledge of transition probabilities cases, state feedback controllers are designed based on linear matrix inequalities method which guarantee that the closed‐loop discrete‐time singular Markov jump systems are regular, causal and robust stochastically stable, and the cost value has a zero lower bound and a finite upper bound. A numerical example to illustrate the effectiveness of the method is given in the paper. Copyright © 2010 John Wiley & Sons, Ltd.
Antisubmarine warfare applications for autonomous underwater vehicles: The GLINT09 sea trial results
Authors: Hamilton Michael J. , Kemna Stephanie , Hughes David 
Published: August 2010

AbstractSurveillance in antisubmarine warfare (ASW) has traditionally been carried out by means of submarines or frigates with towed arrays. These techniques are manpower intensive. Alternative approaches have recently been suggested concerning distributed mobile and stationary sensors, such as sonobuoys and autonomous underwater vehicles (AUVs). To field a fully operational system, many technological hurdles need to be overcome. These include battery life, limited acoustic communications ranges, incorporating sonar signal processing on the AUV's embedded hardware, and increasing autonomy to ensure that the system as a whole acts in a sensible and appropriate fashion. The main thrust of this paper is how the latter two issues have been addressed for a real experimental system and how the proposed solutions have been demonstrated at sea. This paper describes ongoing development at the NATO Undersea Research Centre (NURC) to construct an autonomous distributed sensor system that uses AUVs for ASW applications. In a series of at‐sea experiments, we have demonstrated real‐time processing—incorporating traditional ASW processing as far as tracking—and adaptive autonomous behaviors, which concern AUV navigation to optimize target localization. This paper describes the hardware and software configurations that facilitated the rapid development of this system and details the recent at‐sea successes that have been demonstrated with our AUV, towed arrays, and active acoustic sources. Results are given of our most recent at‐sea trial, GLINT09, held in the summer of 2009, when an AUV with a towed array detected and maneuvered in response to an active source. © 2010 Wiley Periodicals, Inc.
Comparison of empirical and theoretical remote sensing based bathymetry models in river environments
Authors: Flener C. , Lotsari E. , Alho P. , Käyhkö J. 
Published: August 2010

AbstractKnowledge of underwater morphology is an essential component of many hydrological and environmental applications such as flood modelling and lotic habitat mapping. Remote sensing allows modelling of bathymetry at spatial scales that are impossible to achieve with traditional methods. However, the use of passive remote sensing for modelling water depth in fluvial environments remains a challenge.Different methods of computing bathymetry models based on remotely sensed imagery combined with ground measurements for calibration were investigated in order to produce a digital bathymetry model of a reach of the river Tana in Lapland. An empirical deep water correction model was evaluated together with theoretical hydraulically assisted bathymetry (HAB) models.The empirical model produced good results, correlating to known depths at 0.98 (R
2 = 0.96) with a mean error of ±12.0 cm. It was demonstrated that usable levels of accuracy can be achieved with data that had previously been considered unsuitable for bathymetry modelling. Some issues related to channel substrate were addressed. The models based on hydraulic theory were tested for the first time outside the area they were developed in. Both models were found to be rather sensitive to certain assumptions, such as the channel friction parameter. The HAB models are able to produce relative depth estimates that can under certain conditions approach actual depths at accuracies similar to the empirical model.Extensive accuracy assessment was performed in order to evaluate the vertical as well as the spatial accuracy of the three models. Copyright © 2010 John Wiley & Sons, Ltd.