Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach
DEFF Research Database (Denmark)
Nørby, Morten S; Olsen, Jógvan Magnus Haugaard; Steinmann, Casper
2017-01-01
We present a systematic investigation of the key components needed to model single chromophore electronic circular dichroism (ECD) within the polarizable embedding (PE) approach. By relying on accurate forms of the embedding potential, where especially the inclusion of local field effects...... sampling. We show that a significant number of snapshots are needed to avoid artifacts in the calculated electronic circular dichroism parameters due to insufficient configurational sampling, thus highlighting the efficiency of the PE model....
Model operator approach to the Lamb shift calculations in relativistic many-electron atoms
Shabaev, V M; Yerokhin, V A
2013-01-01
A model operator approach to calculations of the QED corrections to energy levels in relativistic many-electron atomic systems is developed. The model Lamb shift operator is represented by a sum of local and nonlocal potentials which are defined using the results of ab initio calculations of the diagonal and nondiagonal matrix elements of the one-loop QED operator with H-like wave functions. The model operator can be easily included in any calculations based on the Dirac-Coulomb-Breit Hamiltonian. Efficiency of the method is demonstrated by comparison of the model QED operator results for the Lamb shifts in many-electron atoms and ions with exact QED calculations.
Vedula, Ravi Pramod Kumar
Scaling of CMOS towards its ultimate limits, where quantum effects and atomistic variability due to fabrication, along with recent emphasis on heterogeneous integration of non-digital devices for increasing the functional diversification presents us with fundamentally new challenges. A comprehensive understanding of design and operation of these nanoscale transistors, and other electronic devices like RF-MEMS, requires an insight into their electronic and mechanical properties that are strongly influenced by underlying atomic structure. Hence, continuum descriptions of materials and use of empirical models at these scales become questionable. This increase in complexity of electronic devices necessitates an understanding at a more fundamental level to accurately predict the performance and reliability of these devices. The objective of this thesis is to outline the application of multiscale predictive modeling methods, ranging from atoms to devices, for addressing these challenges. This capability is demonstrated using two examples: characterization of (i) dielectric charging in RF-MEMS, and (ii) transport properties of Ge-nanofins. For characterizing the dielectric charging phenomenon, a continuum dielectric charging model, augmented by first principles informed trap distributions, is used to predict current transient measurements across a broad range of voltages and temperatures. These simulations demonstrate using ab initio informed model not only reduces the empiricism (number of adjustable parameters) in the model but also leads to a more accurate model over a broad range of operating conditions, and enable the precise determination of additional material parameters. These atomistic calculations also provide detailed information about the nature of charge traps and their trapping mechanisms that are not accessible experimentally; such information could prove invaluable in defect engineering. The second problem addresses the effect of the in-homogeneous strain
Hladky, Mark
The advantages of the high-power electronic approach to variable speed constant frequency (VSCF) systems are examined. It is shown, in particular, how the inherent flexibility of the VSCF approach allows it to be configured for different applications, contributing to the evolution towards the more electric aircraft. The discussion covers criteria for selection, aircraft electric power system architectures, power level, performance, reliability, and maintainability. The future trends of the VSCF converter technology are also briefly discussed.
Directory of Open Access Journals (Sweden)
Stéphane Colard
2014-12-01
Full Text Available There has been rapid growth in the use of electronic cigarettes (“vaping” in Europe, North America and elsewhere. With such increased prevalence, there is currently a debate on whether the aerosol exhaled following the use of e-cigarettes has implications for the quality of air breathed by bystanders. Conducting chemical analysis of the indoor environment can be costly and resource intensive, limiting the number of studies which can be conducted. However, this can be modelled reasonably accurately based on empirical emissions data and using some basic assumptions. Here, we present a simplified model, based on physical principles, which considers aerosol propagation, dilution and extraction to determine the potential contribution of a single puff from an e-cigarette to indoor air. From this, it was then possible to simulate the cumulative effect of vaping over time. The model was applied to a virtual, but plausible, scenario considering an e-cigarette user and a non-user working in the same office space. The model was also used to reproduce published experimental studies and showed good agreement with the published values of indoor air nicotine concentration. With some additional refinements, such an approach may be a cost-effective and rapid way of assessing the potential exposure of bystanders to exhaled e-cigarette aerosol constituents.
Colard, Stéphane; O'Connell, Grant; Verron, Thomas; Cahours, Xavier; Pritchard, John D
2014-12-24
There has been rapid growth in the use of electronic cigarettes ("vaping") in Europe, North America and elsewhere. With such increased prevalence, there is currently a debate on whether the aerosol exhaled following the use of e-cigarettes has implications for the quality of air breathed by bystanders. Conducting chemical analysis of the indoor environment can be costly and resource intensive, limiting the number of studies which can be conducted. However, this can be modelled reasonably accurately based on empirical emissions data and using some basic assumptions. Here, we present a simplified model, based on physical principles, which considers aerosol propagation, dilution and extraction to determine the potential contribution of a single puff from an e-cigarette to indoor air. From this, it was then possible to simulate the cumulative effect of vaping over time. The model was applied to a virtual, but plausible, scenario considering an e-cigarette user and a non-user working in the same office space. The model was also used to reproduce published experimental studies and showed good agreement with the published values of indoor air nicotine concentration. With some additional refinements, such an approach may be a cost-effective and rapid way of assessing the potential exposure of bystanders to exhaled e-cigarette aerosol constituents.
Nesterov, Alexander I; Bishop, Alan R
2012-01-01
We model the quantum electron transfer (ET) in the photosynthetic reaction center (RC), using a non-Hermitian Hamiltonian approach. Our model includes (i) two protein cofactors, donor and acceptor, with discrete energy levels and (ii) a third protein pigment (sink) which has a continuous energy spectrum. Interactions are introduced between the donor and acceptor, and between the acceptor and the sink, with noise acting between the donor and acceptor. The noise is considered classically (as an external random force), and it is described by an ensemble of two-level systems (random fluctuators). Each fluctuator has two independent parameters, an amplitude and a switching rate. We represent the noise by a set of fluctuators with fitting parameters (boundaries of switching rates), which allows us to build a desired spectral density of noise in a wide range of frequencies. We analyze the quantum dynamics and the efficiency of the ET as a function of (i) the energy gap between the donor and acceptor, (ii) the streng...
Development of an Electronic Portfolio System Success Model: An Information Systems Approach
Balaban, Igor; Mu, Enrique; Divjak, Blazenka
2013-01-01
This research has two main goals: to develop an instrument for assessing Electronic Portfolio (ePortfolio) success and to build a corresponding ePortfolio success model using DeLone and McLean's information systems success model as the theoretical framework. For this purpose, we developed an ePortfolio success measurement instrument and structural…
Approaches to modelling irradiation-induced processes in transmission electron microscopy.
Skowron, Stephen T; Lebedeva, Irina V; Popov, Andrey M; Bichoutskaia, Elena
2013-08-07
The recent progress in high-resolution transmission electron microscopy (HRTEM) has given rise to the possibility of in situ observations of nanostructure transformations and chemical reactions induced by electron irradiation. In this article we briefly summarise experimental observations and discuss in detail atomistic modelling of irradiation-induced processes in HRTEM, as well as mechanisms of such processes recognised due to modelling. Accurate molecular dynamics (MD) techniques based on first principles or tight-binding models are employed in the analysis of single irradiation-induced events, and classical MD simulations are combined with a kinetic Monte Carlo algorithm to simulate continuous irradiation of nanomaterials. It has been shown that sulphur-terminated graphene nanoribbons are formed inside carbon nanotubes as a result of an irradiation-selective chemical reaction. The process of fullerene formation in HRTEM during continuous electron irradiation of a small graphene flake has been simulated, and mechanisms driving this transformation analysed.
DEFF Research Database (Denmark)
Novak, Mateja; Nyman, Ulrik Mathias; Dragicevic, Tomislav
2017-01-01
Since the introduction of finite control set model predictive control (FCS-MPC) in power electronics the algorithm has been missing an important aspect that would speed up its implementation in industry: a simple method to verify the algorithm performance. This paper proposes to use a statistical...
Aksu, H.; Goker, A.
2017-03-01
We invoke the nonequilibrium self-consistent GW method within the Anderson impurity model to investigate the dynamical effects occurring in a nanojunction comprised of two coupled molecules. Contrary to the previous single impurity model calculations based on the GW approximation, we observe that the density of states manages to capture both the Kondo resonance and the Breit-Wigner resonances associated with the HOMO and LUMO levels of the molecule. Moreover, the prominence of the Kondo resonance grows dramatically upon switching from the intermediate to the weak coupling regime involving large U / Γ values. The conductance is calculated as a function of the HOMO level and the applied bias across the molecular nanojunction. Calculated conductance curves deviate from the monotonic decay behaviour as a function of the bias when the half-filling condition is not met. The importance of the effect of the molecule-molecule coupling for the electron transport phenomena is also investigated.
Macchi, Piero; Gillet, Jean-Michel; Taulelle, Francis; Campo, Javier; Claiser, Nicolas; Lecomte, Claude
2015-07-01
Electron density is a fundamental quantity that enables understanding of the chemical bonding in a molecule or in a solid and the chemical/physical property of a material. Because electrons have a charge and a spin, two kinds of electron densities are available. Moreover, because electron distribution can be described in momentum or in position space, charge and spin density have two definitions and they can be observed through Bragg (for the position space) or Compton (for the momentum space) diffraction experiments, using X-rays (charge density) or polarized neutrons (spin density). In recent years, we have witnessed many advances in this field, stimulated by the increased power of experimental techniques. However, an accurate modelling is still necessary to determine the desired functions from the acquired data. The improved accuracy of measurements and the possibility to combine information from different experimental techniques require even more flexibility of the models. In this short review, we analyse some of the most important topics that have emerged in the recent literature, especially the most thought-provoking at the recent IUCr general meeting in Montreal.
Directory of Open Access Journals (Sweden)
Piero Macchi
2015-07-01
Full Text Available Electron density is a fundamental quantity that enables understanding of the chemical bonding in a molecule or in a solid and the chemical/physical property of a material. Because electrons have a charge and a spin, two kinds of electron densities are available. Moreover, because electron distribution can be described in momentum or in position space, charge and spin density have two definitions and they can be observed through Bragg (for the position space or Compton (for the momentum space diffraction experiments, using X-rays (charge density or polarized neutrons (spin density. In recent years, we have witnessed many advances in this field, stimulated by the increased power of experimental techniques. However, an accurate modelling is still necessary to determine the desired functions from the acquired data. The improved accuracy of measurements and the possibility to combine information from different experimental techniques require even more flexibility of the models. In this short review, we analyse some of the most important topics that have emerged in the recent literature, especially the most thought-provoking at the recent IUCr general meeting in Montreal.
Directory of Open Access Journals (Sweden)
Han Yang
2012-10-01
Full Text Available The power electronics course is a rather challenging subject for instructors and undergraduate students pursuing Bachelor’s Degree in Electrical Engineering. To enhance teaching effectiveness and motivate self-learning capabilities of the students, this paper presents a pedagogical approach for mathematical modeling and simulation of switching mode DC-DC converters. The Buck and Boost converters are analyzed as benchmark systems to study the power converter modeling methodologies. And a comparative analysis using digital simulation from Matlab/Simulink and ATP/EMTP is presented. A summary of student survey is also presented, which shows a high level of satisfaction. The presented pedagogical approach would be useful for classroom teaching for the power electronics course and similar engineering courses.
Alternative approaches to electronic damage by ion-beam irradiation: Exciton models
Energy Technology Data Exchange (ETDEWEB)
Agullo-Lopez, F.; Munoz-Martin, A.; Zucchiatti, A. [Centro de Micro-Analisis de Materiales, Universidad Autonoma de Madrid, 28049, Madrid (Spain); Climent-Font, A. [Centro de Micro-Analisis de Materiales, Universidad Autonoma de Madrid, 28049, Madrid (Spain); Departamento de Fisica Aplicada, Universidad Autonoma de Madrid, 28049, Madrid (Spain)
2016-11-15
The paper briefly describes the main features of the damage produced by swift heavy ion (SHI) irradiation. After a short revision of the widely used thermal spike concept, it focuses on cumulative mechanisms of track formation which are alternative to those based on lattice melting (thermal spike models). These cumulative mechanisms rely on the production of point defects around the ion trajectory, and their accumulation up to a final lattice collapse or amorphization. As to the formation of point defects, the paper considers those mechanisms relying on direct local conversion of the excitation energy into atomic displacements (exciton models). A particular attention is given to processes based on the non-radiative recombination of excitons that have become self-trapped as a consequence of a strong electron-phonon interaction (STEs). These mechanisms, although operative under purely ionizing radiation in some dielectric materials, have been rarely invoked, so far, to discuss SHI damage. They are discussed in this paper together with relevant examples to materials such as Cu{sub 3}N, alkali halides, SiO{sub 2}, and LiNbO{sub 3}. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Added Value-based Approach to Analyze Electronic Commerce and Mobile Commerce Business Models
Pousttchi, Key; Weizmann, Moritz; Turowski, Klaus
2003-01-01
In this contribution we propose to apply the theory of informational added values (IAV) on electronic commerce (EC) and mobile commerce (MC). We state that for the success of electronic and mobile offers it is not sufficient to merely make a conventional offer available with new media. Instead, the use of electronic and mobile communication technology is only remunerative if it results in obtaining distinct supplementary IAV. This depends on the exploitation of certain faculties of the use...
Shakib, Farnaz A; Hanna, Gabriel
2014-07-28
The nonadiabatic dynamics of model proton-coupled electron transfer (PCET) reactions is investigated for the first time using a surface-hopping algorithm based on the solution of the mixed quantum-classical Liouville equation (QCLE). This method provides a rigorous treatment of quantum coherence/decoherence effects in the dynamics of mixed quantum-classical systems, which is lacking in the molecular dynamics with quantum transitions surface-hopping approach commonly used for simulating PCET reactions. Within this approach, the protonic and electronic coordinates are treated quantum mechanically and the solvent coordinate evolves classically on both single adiabatic surfaces and on coherently coupled pairs of adiabatic surfaces. Both concerted and sequential PCET reactions are studied in detail under various subsystem-bath coupling conditions and insights into the dynamical principles underlying PCET reactions are gained. Notably, an examination of the trajectories reveals that the system spends the majority of its time on the average of two coherently coupled adiabatic surfaces, during which a phase enters into the calculation of an observable. In general, the results of this paper demonstrate the applicability of QCLE-based surface-hopping dynamics to the study of PCET and emphasize the importance of mean surface evolution and decoherence effects in the calculation of PCET rate constants.
De Backer, A; van den Bos, K H W; Van den Broek, W; Sijbers, J; Van Aert, S
2016-12-01
An efficient model-based estimation algorithm is introduced to quantify the atomic column positions and intensities from atomic resolution (scanning) transmission electron microscopy ((S)TEM) images. This algorithm uses the least squares estimator on image segments containing individual columns fully accounting for overlap between neighbouring columns, enabling the analysis of a large field of view. For this algorithm, the accuracy and precision with which measurements for the atomic column positions and scattering cross-sections from annular dark field (ADF) STEM images can be estimated, has been investigated. The highest attainable precision is reached even for low dose images. Furthermore, the advantages of the model-based approach taking into account overlap between neighbouring columns are highlighted. This is done for the estimation of the distance between two neighbouring columns as a function of their distance and for the estimation of the scattering cross-section which is compared to the integrated intensity from a Voronoi cell. To provide end-users this well-established quantification method, a user friendly program, StatSTEM, is developed which is freely available under a GNU public license.
Electron-plasmon model in the electron liquid theory
Directory of Open Access Journals (Sweden)
M.V.Vavrukh
2005-01-01
Full Text Available Here we propose an accurate approach to the description of the electron liquid model in the electron and plasmon terms. Our ideas in the present paper are close to the conception of the collective variables which was developed in the papers of Bohm and Pines. However we use another body of mathematics in the transition to the expanded space of variable particles and plasmons realized by the transition operator. It is evident that in the Random Phase Approximation (RPA, the model which consists of two interactive subsystems of electrons and plasmons is equivalent to the electron liquid model with Coulomb interaction.
An Electronic Approach to Materials Design
Institute of Scientific and Technical Information of China (English)
Masahiko MORINAGA; Yoshinori MURATA; Hiroshi YUKAWA
2003-01-01
A molecular orbital approach to materials design has recently made great progress. This approach is based on the electronic structure calculations by the DV-Xα cluster method. In this paper recent progress in this approachis reviewed. In particular
Experimental Approaches to Studying Biological Electron Transfer.
Scott, Robert A.; And Others
1985-01-01
Provides an overview on biological electron-transfer reactions, summarizing what is known about how distance, spatial organization, medium, and other factors affect electron transfer. Experimental approaches, including studies of bimolecular electron transfer reactions (electrostatic effects and precursor complexes), are considered. (JN)
Sun, Haitao
2016-05-16
We propose a new methodology for the first-principles description of the electronic properties relevant for charge transport in organic molecular crystals. This methodology, which is based on the combination of a non-empirical, optimally tuned range-separated hybrid functional with the polarizable continuum model, is applied to a series of eight representative molecular semiconductor crystals. We show that it provides ionization energies, electron affinities, and transport gaps in very good agreement with experimental values as well as with the results of many-body perturbation theory within the GW approximation at a fraction of the computational costs. Hence, this approach represents an easily applicable and computationally efficient tool to estimate the gas-to-crystal-phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.
Kuchinskii, E. Z.; Nekrasov, I. A.; Pavlov, N. S.
2013-08-01
We propose a generalization of the LDA + DMFT + Σ k approach to the multiband case, in which correlated and uncorrelated states are present in the model simultaneously. Using the multiband version of the LDA + DMFT + Σ k approach, we calculate the density of states and spectral functions for the Emery model in a wide energy interval around the Fermi level. We also obtain the Fermi surfaces for the electron-doped high-temperature superconductor Nd2 - x Ce x CuO4 in the pseudogap phase. The self-energy part Σ k introduced additionally to take into account pseudogap fluctuations describes the nonlocal interaction of correlated electrons with collective Heisenberg short-range spin fluctuations. To solve the effective impurity model, the numerical renorm-group (NRG) method is used for the DMFT equations. Good qualitative agreement of the Fermi surfaces calculated using the LDA + DMFT + Σ k approach and experimental angle-resolved photoemission spectroscopic data is attained. The stability of the dielectric solution with charge transfer in the Emery model with correction for double counting is analyzed in the Appendix.
The Electronic Dissertation: A less radical approach
Directory of Open Access Journals (Sweden)
Andre Costopoulos
1999-05-01
Full Text Available Cornelius Holtorf's article in Internet Archaeology, Issue 6 (1999 is a strident call for a radical application of hypermedia techniques to archaeological publishing. Like Holtorf, I recently produced and submitted a Ph.D. dissertation on electronic medium entitled Simulation and Modelling for Anthropological Archaeology (Costopoulos, 1999. My experience of the process, however, was quite different from Holtorf's. While his work concentrates on the hypertextuality of electronic media, mine tends to show the advantages of mass storage and easy access which are inherent to the media. My dissertation is a quite traditionally linear text which is intended to be read sequentially. My effort points, however, to the possibility of including non-textual documents and massive amounts of raw data in an academic publication. I was able to include in my dissertation a working version of my simulation as well as 150 000 pages of simulated data on which the analysis was based. These would clearly have had to be left out of a strictly paper document. In response to Holtorf, I am offering up a short account of the production and submission of my CD dissertation, concentrating on the differences and similarities between the processes we experienced as well as the approaches we used. I plan to present electronic publishing as a natural development of the communication of scientific results rather than as a hypertext revolution.
Directory of Open Access Journals (Sweden)
M. E. Foglio
2012-09-01
Full Text Available We consider the cumulant expansion of the periodic Anderson model (PAM in the case of a finite electronic correlation U, employing the hybridization as perturbation, and obtain a formal expression of the exact one-electron Green's function (GF. This expression contains effective cumulants that are as difficult to calculate as the original GF, and the atomic approach consists in substituting the effective cumulants by the ones that correspond to the atomic case, namely by taking a conduction band of zeroth width and local hybridization. In a previous work (T. Lobo, M. S. Figueira, and M. E. Foglio, Nanotechnology 21, 274007 (201010.1088/0957-4484/21/27/274007 we developed the atomic approach by considering only one variational parameter that is used to adjust the correct height of the Kondo peak by imposing the satisfaction of the Friedel sum rule. To obtain the correct width of the Kondo peak in the present work, we consider an additional variational parameter that guarantees this quantity. The two constraints now imposed on the formalism are the satisfaction of the Friedel sum rule and the correct Kondo temperature. In the first part of the work, we present a general derivation of the method for the single impurity Anderson model (SIAM, and we calculate several density of states representative of the Kondo regime for finite correlation U, including the symmetrical case. In the second part, we apply the method to study the electronic transport through a quantum dot (QD embedded in a quantum wire (QW, which is realized experimentally by a single electron transistor (SET. We calculate the conductance of the SET and obtain a good agreement with available experimental and theoretical results.
Klimas, A. J.
1983-01-01
A numerical method is presented for studying one-dimensional electron plasma evolution under typical interplanetary conditions. The method applies the Fourier-Fourier transform approach to a plasma model that is a generalization of the electrostatic Vlasov-Poisson system of equations. Conservation laws that are modified to include the plasma model generalization and also the boundary effects of nonperiodic solutions are given. A new conservation law for entropy in the transformed space is then introduced. These conservation laws are used to verify the numerical solutions. A discretization error analysis is presented. Two numerical instabilities and the methods used for their suppression are treated. It is shown that in interplanetary plasma conditions, the bump-on-tail instability produces significant excitation of plasma oscillations at the Bohm-Gross frequency and its second harmonic. An explanation of the second harmonic excitation is given in terms of wave-wave coupling during the growth phase of the instability.
Quantum regime of a free-electron laser: relativistic approach
Kling, Peter; Sauerbrey, Roland; Preiss, Paul; Giese, Enno; Endrich, Rainer; Schleich, Wolfgang P.
2017-01-01
In the quantum regime of the free-electron laser, the dynamics of the electrons is not governed by continuous trajectories but by discrete jumps in momentum. In this article, we rederive the two crucial conditions to enter this quantum regime: (1) a large quantum mechanical recoil of the electron caused by the scattering with the laser and the wiggler field and (2) a small energy spread of the electron beam. In contrast to our recent approach based on nonrelativistic quantum mechanics in a co-moving frame of reference, we now pursue a model in the laboratory frame employing relativistic quantum electrodynamics.
New Approaches for Printed Electronics Manufacturing
Mahajan, Ankit
In printed electronics, electronic inks are patterned onto flexible substrates using roll-to-roll (R2R) compatible graphic printing methods. For applications where large-area, conformal electronics are necessary, printed electronics holds a competitive advantage over rigid, semiconductor circuitry, which does not scale efficiently to large areas. However, in order to fully realize the true potential of printed electronics, several manufacturing hurdles need to be overcome. Firstly, minimum feature sizes produced by graphic printing methods are typically greater than 25 microm, which is at least an order of magnitude higher for dense, high performing electronics. In this thesis, conductive features down to 1.5 microm are demonstrated using a novel inkjet printing-based process. Secondly, high-resolution printed conductors usually have poor current-carrying capacity, especially for longer wires in large-area applications. This thesis explores the fundamentals of aerosol-jet printing and reveals the regime for printing high-resolution lines with excellent current carrying capacity. Additionally, a novel manufacturing process is demonstrated, which can process 2.5 microm wide conductive wires with linear resistances as small as 5 O mm -1. Another challenge for printed electronics manufacturing is to deal with topography produced on the substrate surface by printed features. Besides complicating the subsequent use of contact-printing methods, surface topography is a source of poor device yields as well. This thesis describes two novel methodologies of creating topography-free printed surfaces. In the first method, nanometer-level smooth, planarized silver lines are obtained using a transfer printing approach. In the second method, open microchannels, imprinted in plastic substrates, are filled with a controlled amount of metal using liquid-based additive processes, to obtain conductive wires flush with the substrate surface. Finally, this thesis addresses the issue of
Electronic noise modeling in statistical iterative reconstruction.
Xu, Jingyan; Tsui, Benjamin M W
2009-06-01
We consider electronic noise modeling in tomographic image reconstruction when the measured signal is the sum of a Gaussian distributed electronic noise component and another random variable whose log-likelihood function satisfies a certain linearity condition. Examples of such likelihood functions include the Poisson distribution and an exponential dispersion (ED) model that can approximate the signal statistics in integration mode X-ray detectors. We formulate the image reconstruction problem as a maximum-likelihood estimation problem. Using an expectation-maximization approach, we demonstrate that a reconstruction algorithm can be obtained following a simple substitution rule from the one previously derived without electronic noise considerations. To illustrate the applicability of the substitution rule, we present examples of a fully iterative reconstruction algorithm and a sinogram smoothing algorithm both in transmission CT reconstruction when the measured signal contains additive electronic noise. Our simulation studies show the potential usefulness of accurate electronic noise modeling in low-dose CT applications.
Rammaert, Blandine; Jouvion, Grégory; de Chaumont, Fabrice; Garcia-Hermoso, Dea; Szczepaniak, Claire; Renaudat, Charlotte; Olivo-Marin, Jean-Christophe; Chrétien, Fabrice; Dromer, Françoise; Bretagne, Stéphane
2015-09-01
Clinical data and experimental studies suggest that bronchial epithelium could serve as a portal of entry for invasive fungal infections. We therefore analyzed the interactions between molds and the bronchial/bronchiolar epithelium at the early steps after inhalation. We developed invasive aspergillosis (Aspergillus fumigatus) and mucormycosis (Lichtheimia corymbifera) murine models that mimic the main clinical risk factors for these infections. Histopathology studies were completed with a specific computer-assisted morphometric method to quantify bronchial and alveolar spores and with transmission electron microscopy. Morphometric analysis revealed a higher number of bronchial/bronchiolar spores for A. fumigatus than L. corymbifera. The bronchial/bronchiolar spores decreased between 1 and 18 hours after inoculation for both fungi, except in corticosteroid-treated mice infected with A. fumigatus, suggesting an effect of cortisone on bronchial spore clearance. No increase in the number of spores of any species was observed over time at the basal pole of the epithelium, suggesting the lack of transepithelial crossing. Transmission electron microscopy did not show spore internalization by bronchial epithelial cells. Instead, spores were phagocytized by mononuclear cells on the apical pole of epithelial cells. Early epithelial internalization of fungal spores in vivo cannot explain the bronchial/bronchiolar epithelium invasion observed in some invasive mold infections. The bioimaging approach provides a useful means to accurately enumerate and localize the fungal spores in the pulmonary tissues.
Multidisciplinary Modelling Tools for Power Electronic Circuits
DEFF Research Database (Denmark)
Bahman, Amir Sajjad
This thesis presents multidisciplinary modelling techniques in a Design For Reliability (DFR) approach for power electronic circuits. With increasing penetration of renewable energy systems, the demand for reliable power conversion systems is becoming critical. Since a large part of electricity...... in reliability assessment of power modules, a three-dimensional lumped thermal network is proposed to be used for fast, accurate and detailed temperature estimation of power module in dynamic operation and different boundary conditions. Since an important issue in the reliability of power electronics...... are generic and valid to be used in circuit simulators or any programing software. These models are important building blocks for the reliable design process or performance assessment of power electronic circuits. The models can save time and cost in power electronics packaging and power converter to evaluate...
Electronic resource management systems a workflow approach
Anderson, Elsa K
2014-01-01
To get to the bottom of a successful approach to Electronic Resource Management (ERM), Anderson interviewed staff at 11 institutions about their ERM implementations. Among her conclusions, presented in this issue of Library Technology Reports, is that grasping the intricacies of your workflow-analyzing each step to reveal the gaps and problems-at the beginning is crucial to selecting and implementing an ERM. Whether the system will be used to fill a gap, aggregate critical data, or replace a tedious manual process, the best solution for your library depends on factors such as your current soft
Electronic approaches to restoration of sight
Goetz, G. A.; Palanker, D. V.
2016-09-01
Retinal prostheses are a promising means for restoring sight to patients blinded by the gradual atrophy of photoreceptors due to retinal degeneration. They are designed to reintroduce information into the visual system by electrically stimulating surviving neurons in the retina. This review outlines the concepts and technologies behind two major approaches to retinal prosthetics: epiretinal and subretinal. We describe how the visual system responds to electrical stimulation. We highlight major differences between direct encoding of the retinal output with epiretinal stimulation, and network-mediated response with subretinal stimulation. We summarize results of pre-clinical evaluation of prosthetic visual functions in- and ex vivo, as well as the outcomes of current clinical trials of various retinal implants. We also briefly review alternative, non-electronic, approaches to restoration of sight to the blind, and conclude by suggesting some perspectives for future advancement in the field.
Alexander, Ted; Huebner, Lori-Anne; Alarakhia, Mohamed; Hollohan, Kirk
2017-01-01
This paper explains the benefits model developed and deployed by the connecting South West Ontario (cSWO) program. The cSWO approach is founded on the principles of enabling clinical and organizational value and the recognition that enabling requires a collaborative approach that can include several perspectives. We describe our approach which is aimed at creating a four-part harmony between change management and adoption, best practice research and quality indicators, data analytics and clinical value production.
Energy Technology Data Exchange (ETDEWEB)
Hasani, Masoumeh [Faculty of Chemistry, Bu-Ali Sina University, Mahdieh, Hamedan, 65174 (Iran, Islamic Republic of)], E-mail: hasani@basu.ac.ir; Shariati-Rad, Masoud [Faculty of Chemistry, Bu-Ali Sina University, Mahdieh, Hamedan, 65174 (Iran, Islamic Republic of); Abdollahi, Hamid [Department of Chemistry, Institute for Advanced Studies in Basic Sciences, Zanjan (Iran, Islamic Republic of)
2009-03-23
Kinetics of electron donor-acceptor (EDA) complex formation of imipramine and 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) was investigated spectrophotometrically in acetonitrile, 1,2-dichloroethane, and chloroform solutions using soft- and hard-modelling approaches. From the results of exploratory analysis of kinetic data and the spectral changes by soft-modelling approaches, evolving factor analysis (EFA) and orthogonal projection approach (OPA), a consecutive two-steps reaction with two intermediates was proposed for the process in acetonitrile and 1,2-dichloroethane media and one with a single intermediate in chloroform solution. Secondly, by applying, multivariate nonlinear least squares hard-modelling approach on the collected experimental kinetic data matrix, the nonlinear parameters (rate constants) as well as the linear parameters (spectral profiles) were obtained by fitting the collected experimental kinetic data matrix to the proposed model. Small values of standard deviation in the resulting parameters and sum of squares of the residuals (ssq) obtained showed the proper selection of the model. Furthermore, the values of lack of fit and percent of explained variance confirmed the correct identified models. Identification of the model with the aid of soft-modelling approaches followed by application of the hard-modelling approaches decreases significantly the rotational ambiguity associated with the obtained concentration and spectral profiles. Variations in the kinetic constants were in complete agreement with the model proposed and the solvent polarities.
Interacting electrons theory and computational approaches
Martin, Richard M; Ceperley, David M
2016-01-01
Recent progress in the theory and computation of electronic structure is bringing an unprecedented level of capability for research. Many-body methods are becoming essential tools vital for quantitative calculations and understanding materials phenomena in physics, chemistry, materials science and other fields. This book provides a unified exposition of the most-used tools: many-body perturbation theory, dynamical mean field theory and quantum Monte Carlo simulations. Each topic is introduced with a less technical overview for a broad readership, followed by in-depth descriptions and mathematical formulation. Practical guidelines, illustrations and exercises are chosen to enable readers to appreciate the complementary approaches, their relationships, and the advantages and disadvantages of each method. This book is designed for graduate students and researchers who want to use and understand these advanced computational tools, get a broad overview, and acquire a basis for participating in new developments.
Teaching Behavioral Modeling and Simulation Techniques for Power Electronics Courses
Abramovitz, A.
2011-01-01
This paper suggests a pedagogical approach to teaching the subject of behavioral modeling of switch-mode power electronics systems through simulation by general-purpose electronic circuit simulators. The methodology is oriented toward electrical engineering (EE) students at the undergraduate level, enrolled in courses such as "Power Electronics,"…
Convergent Close-Coupling Approach to Electron-Atom Collisions
Bray, Igor; Stelbovics, Andris
2007-01-01
It was with great pleasure and honour to accept the invitation to make a presentation at the symposium celebrating the life-long work of Aaron Temkin and Richard Drachman. The work of Aaron Temkin was particularly influential on our own during the development of the CCC method for electron-atom collisions. There are a number of key problems that need to be dealt with when developing a general computational approach to such collisions. Traditionally, the electron energy range was subdivided into the low, intermediate, and high energies. At the low energies only a finite number of channels are open and variational or close-coupling techniques could be used to obtain accurate results. At high energies an infinite number of discrete channels and the target continuum are open, but perturbative techniques are able to yield accurate results. However, at the intermediate energies perturbative techniques fail and computational approaches need to be found for treating the infinite number of open channels. In addition, there are also problems associated with the identical nature of electrons and the difficulty of implementing the boundary conditions for ionization processes. The beauty of the Temkin-Poet model of electron-hydrogen scattering is that it simplifies the full computational problem by neglecting any non-zero orbital angular momenta in the partial-wave expansion, without loosing the complexity associated with the above-mentioned problems. The unique nature of the problem allowed for accurate solution leading to benchmark results which could then be used to test the much more general approaches to electron-atom collision problems. The immense value of the Temkin-Poet model is readily summarised by the fact that the initial papers of Temkin and Poet have been collectively cited around 250 times to date and are still being cited in present times. Many of the citations came from our own work during the course of the development of the CCC method, which we now describe.
Energy Technology Data Exchange (ETDEWEB)
Szczesniak, R. [Institute of Physics, Czestochowa University of Technology (Poland); Institute of Physics, Jan Dlugosz University in Czestochowa (Poland); Durajski, A.P.; Duda, A.M. [Institute of Physics, Czestochowa University of Technology (Poland)
2017-04-15
The properties of the superconducting and the anomalous normal state were described by using the Eliashberg method. The pairing mechanism was reproduced with the help of the Hamiltonian, which models the electron-phonon and the electron-electron-phonon interaction (EEPh). The set of the Eliashberg equations, which determines the order parameter function (φ), the wave function renormalization factor (Z), and the energy shift function (χ), was derived. It was proven that for the sufficiently large values of the EEPh potential, the doping dependence of the order parameter (φ/Z) has the analogous course to that observed experimentally in cuprates. The energy gap in the electron density of states is induced by Z and χ - the contribution from φ is negligible. The electron density of states possesses the characteristic asymmetric form and the pseudogap is observed above the critical temperature. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Mathematical model I. Electron and quantum mechanics
Gadre, Nitin Ramchandra
2011-03-01
The basic particle electron obeys various theories like electrodynamics, quantum mechanics and special relativity. Particle under different experimental conditions behaves differently, allowing us to observe different characteristics which become basis for these theories. In this paper, we have made an attempt to suggest a classical picture by studying the requirements of these three modern theories. The basic presumption is: There must be certain structural characteristics in a particle like electron which make it obey postulates of modern theories. As it is `difficult' to find structure of electron experimentally, we make a mathematical attempt. For a classical approach, we require well defined systems and we have studied a system with two charged particles, proton and electron in a hydrogen atom. An attempt has been made to give a model to describe electron as seen by the proton. We then discuss how the model can satisfy the requirements of the three modern theories in a classical manner. The paper discusses basic aspects of relativity and electrodynamics. However the focus of the paper is on quantum mechanics.
Mathematical model I. Electron and quantum mechanics
Directory of Open Access Journals (Sweden)
Nitin Ramchandra Gadre
2011-03-01
Full Text Available The basic particle electron obeys various theories like electrodynamics, quantum mechanics and special relativity. Particle under different experimental conditions behaves differently, allowing us to observe different characteristics which become basis for these theories. In this paper, we have made an attempt to suggest a classical picture by studying the requirements of these three modern theories. The basic presumption is: There must be certain structural characteristics in a particle like electron which make it obey postulates of modern theories. As it is ‘difficult’ to find structure of electron experimentally, we make a mathematical attempt. For a classical approach, we require well defined systems and we have studied a system with two charged particles, proton and electron in a hydrogen atom. An attempt has been made to give a model to describe electron as seen by the proton. We then discuss how the model can satisfy the requirements of the three modern theories in a classical manner. The paper discusses basic aspects of relativity and electrodynamics. However the focus of the paper is on quantum mechanics.
Rath, Swagat S; Nayak, Pradeep; Mukherjee, P S; Roy Chaudhury, G; Mishra, B K
2012-03-01
The global crisis of the hazardous electronic waste (E-waste) is on the rise due to increasing usage and disposal of electronic devices. A process was developed to treat E-waste in an environmentally benign process. The process consisted of thermal plasma treatment followed by recovery of metal values through mineral acid leaching. In the thermal process, the E-waste was melted to recover the metal values as a metallic mixture. The metallic mixture was subjected to acid leaching in presence of depolarizer. The leached liquor mainly contained copper as the other elements like Al and Fe were mostly in alloy form as per the XRD and phase diagram studies. Response surface model was used to optimize the conditions for leaching. More than 90% leaching efficiency at room temperature was observed for Cu, Ni and Co with HCl as the solvent, whereas Fe and Al showed less than 40% efficiency.
Effective approaches for managing electronic records and archives
Dearstyne, Bruce W
2006-01-01
This is a book of fresh insights, perspectives, strategies, and approaches for managing electronic records and archives. The authors draw on first-hand experience to present practical solutions, including recommendations for building and sustaining strong electronic records programs.
Matsuoka, Takeshi; Tanaka, Shigenori; Ebina, Kuniyoshi
2015-09-07
Photosystem II (PS II) is a protein complex which evolves oxygen and drives charge separation for photosynthesis employing electron and excitation-energy transfer processes over a wide timescale range from picoseconds to milliseconds. While the fluorescence emitted by the antenna pigments of this complex is known as an important indicator of the activity of photosynthesis, its interpretation was difficult because of the complexity of PS II. In this study, an extensive kinetic model which describes the complex and multi-timescale characteristics of PS II is analyzed through the use of the hierarchical coarse-graining method proposed in the authors׳ earlier work. In this coarse-grained analysis, the reaction center (RC) is described by two states, open and closed RCs, both of which consist of oxidized and neutral special pairs being in quasi-equilibrium states. Besides, the PS II model at millisecond scale with three-state RC, which was studied previously, could be derived by suitably adjusting the kinetic parameters of electron transfer between tyrosine and RC. Our novel coarse-grained model of PS II can appropriately explain the light-intensity dependent change of the characteristic patterns of fluorescence induction kinetics from O-J-I-P, which shows two inflection points, J and I, between initial point O and peak point P, to O-J-D-I-P, which shows a dip D between J and I inflection points.
LDA+DMFT Approach to Materials with Strong Electronic Correlations
Energy Technology Data Exchange (ETDEWEB)
Held, K; Nekrasov, I A; Keller, G; Eyert, V; Blumer, N; McMahan, A K; Scalettar, R T; Pruschke, T; Anisimov, V I; Volhardt, D
2001-12-02
LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the local density approximation (LDA) with a modern many-body approach, the dynamical mean-field theory (DMFT). In the last few years LDA+DMFT has proved to be a powerful tool for the realistic modeling of strongly correlated electronic systems. In this paper the basic ideas and the set-up of the LDA+DMFT(X) approach, where X is the method used to solve the DMFT equations, are discussed. Results obtained with X=QMC (quantum Monte Carlo) and X=NCA (non-crossing approximation) are presented and compared. By means of the model system La{sub 1-x}Sr{sub x}TiO{sub 3} we show that the method X matters qualitatively and quantitatively. Furthermore, they discuss recent results on the Mott-Hubbard metal-insulator transition in the transition metal oxide V{sub 2}O{sub 3} and the {alpha}-{gamma} transition in the 4f-electron system Ce.
Electron impact ionization of tungsten ions in a statistical model
Demura, A. V.; Kadomtsev, M. B.; Lisitsa, V. S.; Shurygin, V. A.
2015-01-01
The statistical model for calculations of the electron impact ionization cross sections of multielectron ions is developed for the first time. The model is based on the idea of collective excitations of atomic electrons with the local plasma frequency, while the Thomas-Fermi model is used for atomic electrons density distribution. The electron impact ionization cross sections and related ionization rates of tungsten ions from W+ up to W63+ are calculated and then compared with the vast collection of modern experimental and modeling results. The reasonable correspondence between experimental and theoretical data demonstrates the universal nature of statistical approach to the description of atomic processes in multielectron systems.
Electronics Lab Instructors' Approaches to Troubleshooting Instruction
Dounas-Frazer, Dimitri R.; Lewandowski, H. J.
2017-01-01
In this exploratory qualitative study, we describe instructors' self-reported practices for teaching and assessing students' ability to troubleshoot in electronics lab courses. We collected audio data from interviews with 20 electronics instructors from 18 institutions that varied by size, selectivity, and other factors. In addition to describing…
Electronics Lab Instructors' Approaches to Troubleshooting Instruction
Dounas-Frazer, Dimitri R.; Lewandowski, H. J.
2017-01-01
In this exploratory qualitative study, we describe instructors' self-reported practices for teaching and assessing students' ability to troubleshoot in electronics lab courses. We collected audio data from interviews with 20 electronics instructors from 18 institutions that varied by size, selectivity, and other factors. In addition to describing…
Reduced density matrix hybrid approach: application to electronic energy transfer.
Berkelbach, Timothy C; Markland, Thomas E; Reichman, David R
2012-02-28
Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to theoretical investigation since most approaches are accurate only when a certain energetic parameter is small compared to others in the problem. Here we show that in these difficult regimes, the Ehrenfest approach provides a good starting point for a dynamical description of the energy transfer process due to its ability to accurately treat coupling to slow environmental modes. To further improve on the accuracy of the Ehrenfest approach, we use our reduced density matrix hybrid framework to treat the faster environmental modes quantum mechanically, at the level of a perturbative master equation. This combined approach is shown to provide an efficient and quantitative description of electronic energy transfer in a model dimer and the Fenna-Matthews-Olson complex and is used to investigate the effect of environmental preparation on the resulting dynamics.
Electronics lab instructors' approaches to troubleshooting instruction
Dounas-Frazer, Dimitri R
2016-01-01
In this exploratory qualitative study, we describe instructors' self-reported practices for teaching and assessing students' ability to troubleshoot in electronics lab courses. We collected audio data from interviews with 20 electronics instructors from 18 institutions that varied by size, selectivity, and other factors. In addition to describing participants' instructional practices, we characterize their perceptions about the role of troubleshooting in electronics, the importance of the ability to troubleshoot more generally, and what it means for students to be competent troubleshooters. One major finding of this work is that, while almost all instructors in our study said that troubleshooting is an important learning outcome for students in electronics lab courses, only half of instructors said they directly assessed students' ability to troubleshoot. Based on our findings, we argue that there is a need for research-based instructional materials that attend to both cognitive and non-cognitive aspects of t...
Energy Technology Data Exchange (ETDEWEB)
Kuchinskii, E. Z.; Nekrasov, I. A., E-mail: nekrasov@iep.uran.ru; Pavlov, N. S. [Russian Academy of Sciences, Institute of Electrophysics, Ural Branch (Russian Federation)
2013-08-15
We propose a generalization of the LDA + DMFT + {Sigma}{sub k} approach to the multiband case, in which correlated and uncorrelated states are present in the model simultaneously. Using the multiband version of the LDA + DMFT + {Sigma}{sub k} approach, we calculate the density of states and spectral functions for the Emery model in a wide energy interval around the Fermi level. We also obtain the Fermi surfaces for the electron-doped high-temperature superconductor Nd{sub 2-x}Ce{sub x}CuO{sub 4} in the pseudogap phase. The self-energy part {Sigma}{sub k} introduced additionally to take into account pseudogap fluctuations describes the nonlocal interaction of correlated electrons with collective Heisenberg short-range spin fluctuations. To solve the effective impurity model, the numerical renorm-group (NRG) method is used for the DMFT equations. Good qualitative agreement of the Fermi surfaces calculated using the LDA + DMFT + {Sigma}{sub k} approach and experimental angle-resolved photoemission spectroscopic data is attained. The stability of the dielectric solution with charge transfer in the Emery model with correction for double counting is analyzed in the Appendix.
Electronics lab instructors' approaches to troubleshooting instruction
Dounas-Frazer, Dimitri R.; Lewandowski, H. J.
2017-06-01
In this exploratory qualitative study, we describe instructors' self-reported practices for teaching and assessing students' ability to troubleshoot in electronics lab courses. We collected audio data from interviews with 20 electronics instructors from 18 institutions that varied by size, selectivity, and other factors. In addition to describing participants' instructional practices, we characterize their perceptions about the role of troubleshooting in electronics, the importance of the ability to troubleshoot more generally, and what it means for students to be competent troubleshooters. One major finding of this work is that, while almost all instructors in our study said that troubleshooting is an important learning outcome for students in electronics lab courses, only half of instructors said they directly assessed students' ability to troubleshoot. Based on our findings, we argue that there is a need for research-based instructional materials that attend to both cognitive and noncognitive aspects of troubleshooting proficiency. We also identify several areas for future investigation related to troubleshooting instruction in electronics lab courses.
Modelling elliptically polarised Free Electron Lasers
Henderson, J R; Freund, H P; McNeil, B W J
2016-01-01
A model of a Free Electron Laser operating with an elliptically polarised undulator is presented. The equations describing the FEL interaction, including resonant harmonic radiation fields, are averaged over an undulator period and generate a generalised Bessel function scaling factor, similar to that of planar undulator FEL theory. Comparison between simulations of the averaged model with those of an unaveraged model show very good agreement in the linear regime. Two unexpected results were found. Firstly, an increased coupling to harmonics for elliptical rather than planar polarisarised undulators. Secondly, and thought to be unrelated to the undulator polarisation, a signficantly different evolution between the averaged and unaveraged simulations of the harmonic radiation evolution approaching FEL saturation.
Teaching Behavioral Modeling and Simulation Techniques for Power Electronics Courses
Abramovitz, A.
2011-01-01
This paper suggests a pedagogical approach to teaching the subject of behavioral modeling of switch-mode power electronics systems through simulation by general-purpose electronic circuit simulators. The methodology is oriented toward electrical engineering (EE) students at the undergraduate level, enrolled in courses such as "Power…
Teaching Behavioral Modeling and Simulation Techniques for Power Electronics Courses
Abramovitz, A.
2011-01-01
This paper suggests a pedagogical approach to teaching the subject of behavioral modeling of switch-mode power electronics systems through simulation by general-purpose electronic circuit simulators. The methodology is oriented toward electrical engineering (EE) students at the undergraduate level, enrolled in courses such as "Power…
Modelling of electron beam absorption in complex geometries
Klassen, Alexander; Bauereiß, Andreas; Körner, Carolin
2014-02-01
Computational modelling of processes that involve highly energetic electrons like electron beam melting, welding, drilling or electron beam lithography, to name but a few, requires information about the attenuation of the electron beam as it passes through the sample. Depth-dose curves as a function of electron energy, target material as well as local surface obliquity have to be provided in situ during the calculation. The most efficient way to address this issue is by employing mathematical expressions. Therefore, we propose an electron beam model based on a set of semi-empirical equations available from different published literature and on theoretical considerations. Particular stress is thereby put on accuracy and the range of validity of the theoretical approach by comparison with experimental data. Finally, we apply our model to powder-bed based additive manufacturing. The numerical results demonstrate that electron beam absorption and depth of penetration have a strong influence on the quality of the fabricated product.
Template and Model Driven Development of Standardized Electronic Health Records.
Kropf, Stefan; Chalopin, Claire; Denecke, Kerstin
2015-01-01
Digital patient modeling targets the integration of distributed patient data into one overarching model. For this integration process, both a theoretical standard-based model and information structures combined with concrete instructions in form of a lightweight development process of single standardized Electronic Health Records (EHRs) are needed. In this paper, we introduce such a process along side a standard-based architecture. It allows the modeling and implementation of EHRs in a lightweight Electronic Health Record System (EHRS) core. The approach is demonstrated and tested by a prototype implementation. The results show that the suggested approach is useful and facilitates the development of standardized EHRSs.
A kinetic model for runaway electrons in the ionosphere
Directory of Open Access Journals (Sweden)
G. Garcia
2006-09-01
Full Text Available Electrodynamic models and measurements with satellites and incoherent scatter radars predict large field aligned current densities on one side of the auroral arcs. Different authors and different kinds of studies (experimental or modeling agree that the current density can reach up to hundreds of µA/m^{2}. This large current density could be the cause of many phenomena such as tall red rays or triggering of unstable ion acoustic waves. In the present paper, we consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a static electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. We present the essential elements of this collision operator: the Langevin equation for electrons/ions and electrons/electrons collisions and the Monte-Carlo and null collision methods for electrons/neutrals collisions. A computational example is given illustrating the approach to equilibrium and the impact of the different terms (electrons/electrons and electrons/ions collisions on the one hand and electrons/neutrals collisions on the other hand. Then, a parallel electric field is applied in a new sample run. In this run, the electrons move in the z direction parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density, up to 20% of the total current density.
Modeling of power electronic systems with EMTP
Tam, Kwa-Sur; Dravid, Narayan V.
1989-01-01
In view of the potential impact of power electronics on power systems, there is need for a computer modeling/analysis tool to perform simulation studies on power systems with power electronic components as well as to educate engineering students about such systems. The modeling of the major power electronic components of the NASA Space Station Freedom Electric Power System is described along with ElectroMagnetic Transients Program (EMTP) and it is demonstrated that EMTP can serve as a very useful tool for teaching, design, analysis, and research in the area of power systems with power electronic components. EMTP modeling of power electronic circuits is described and simulation results are presented.
Electronic waste management approaches: an overview.
Kiddee, Peeranart; Naidu, Ravi; Wong, Ming H
2013-05-01
Electronic waste (e-waste) is one of the fastest-growing pollution problems worldwide given the presence if a variety of toxic substances which can contaminate the environment and threaten human health, if disposal protocols are not meticulously managed. This paper presents an overview of toxic substances present in e-waste, their potential environmental and human health impacts together with management strategies currently being used in certain countries. Several tools including life cycle assessment (LCA), material flow analysis (MFA), multi criteria analysis (MCA) and extended producer responsibility (EPR) have been developed to manage e-wastes especially in developed countries. The key to success in terms of e-waste management is to develop eco-design devices, properly collect e-waste, recover and recycle material by safe methods, dispose of e-waste by suitable techniques, forbid the transfer of used electronic devices to developing countries, and raise awareness of the impact of e-waste. No single tool is adequate but together they can complement each other to solve this issue. A national scheme such as EPR is a good policy in solving the growing e-waste problems. Crown Copyright © 2013. Published by Elsevier Ltd. All rights reserved.
Electronic waste management approaches: An overview
Energy Technology Data Exchange (ETDEWEB)
Kiddee, Peeranart [Centre for Environmental Risk Assessment and Remediation, University of South Australia, Mawson Lakes Campus, Adelaide, SA 5095 (Australia); Cooperative Research Centre for Contamination Assessment and Remediation of the Environment, Mawson Lakes Campus, Adelaide, SA 5095 (Australia); Naidu, Ravi, E-mail: ravi.naidu@crccare.com [Centre for Environmental Risk Assessment and Remediation, University of South Australia, Mawson Lakes Campus, Adelaide, SA 5095 (Australia); Cooperative Research Centre for Contamination Assessment and Remediation of the Environment, Mawson Lakes Campus, Adelaide, SA 5095 (Australia); Wong, Ming H. [Croucher Institute for Environmental Sciences, Department of Biology, Hong Kong Baptist University, Kowloon Tong (China)
2013-05-15
Highlights: ► Human toxicity of hazardous substances in e-waste. ► Environmental impacts of e-waste from disposal processes. ► Life Cycle Assessment (LCA), Material Flow Analysis (MFA), Multi Criteria Analysis (MCA) and Extended Producer Responsibility (EPR) to and solve e-waste problems. ► Key issues relating to tools managing e-waste for sustainable e-waste management. - Abstract: Electronic waste (e-waste) is one of the fastest-growing pollution problems worldwide given the presence if a variety of toxic substances which can contaminate the environment and threaten human health, if disposal protocols are not meticulously managed. This paper presents an overview of toxic substances present in e-waste, their potential environmental and human health impacts together with management strategies currently being used in certain countries. Several tools including Life Cycle Assessment (LCA), Material Flow Analysis (MFA), Multi Criteria Analysis (MCA) and Extended Producer Responsibility (EPR) have been developed to manage e-wastes especially in developed countries. The key to success in terms of e-waste management is to develop eco-design devices, properly collect e-waste, recover and recycle material by safe methods, dispose of e-waste by suitable techniques, forbid the transfer of used electronic devices to developing countries, and raise awareness of the impact of e-waste. No single tool is adequate but together they can complement each other to solve this issue. A national scheme such as EPR is a good policy in solving the growing e-waste problems.
Pattern matching approach to pseudosymmetry problems in electron backscatter diffraction.
Nolze, Gert; Winkelmann, Aimo; Boyle, Alan P
2016-01-01
We demonstrate an approach to overcome Kikuchi pattern misindexing problems caused by crystallographic pseudosymmetry in electron backscatter diffraction (EBSD) measurements. Based on the quantitative comparison of experimentally measured Kikuchi patterns with dynamical electron diffraction simulations, the algorithm identifies the best-fit orientation from a set of pseudosymmetric candidates. Using measurements on framboidal pyrite (FeS2) as an example, we also show the improvement of the orientation precision using this approach.
Forecasting relativistic electron flux using dynamic multiple regression models
Directory of Open Access Journals (Sweden)
H.-L. Wei
2011-02-01
Full Text Available The forecast of high energy electron fluxes in the radiation belts is important because the exposure of modern spacecraft to high energy particles can result in significant damage to onboard systems. A comprehensive physical model of processes related to electron energisation that can be used for such a forecast has not yet been developed. In the present paper a systems identification approach is exploited to deduce a dynamic multiple regression model that can be used to predict the daily maximum of high energy electron fluxes at geosynchronous orbit from data. It is shown that the model developed provides reliable predictions.
Global approaches to regulating electronic cigarettes.
Kennedy, Ryan David; Awopegba, Ayodeji; De León, Elaine; Cohen, Joanna E
2017-07-01
Classify and describe the policy approaches used by countries to regulate e-cigarettes. National policies regulating e-cigarettes were identified by (1) conducting web searches on Ministry of Health websites, and (2) broad web searches. The mechanisms used to regulate e-cigarettes were classified as new/amended laws, or existing laws. The policy domains identified include restrictions or prohibitions on product: sale, manufacturing, importation, distribution, use, product design including e-liquid ingredients, advertising/promotion/sponsorship, trademarks, and regulation requiring: taxation, health warning labels and child-safety standards. The classification of the policy was reviewed by a country expert. The search identified 68 countries that regulate e-cigarettes: 22 countries regulate e-cigarettes using existing regulations; 25 countries enacted new policies to regulate e-cigarettes; 7 countries made amendments to existing legislation; 14 countries use a combination of new/amended and existing regulation. Common policies include a minimum-age-of-purchase, indoor-use (vape-free public places) bans and marketing restrictions. Few countries are applying a tax to e-cigarettes. A range of regulatory approaches are being applied to e-cigarettes globally; many countries regulate e-cigarettes using legislation not written for e-cigarettes. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/.
Modeling Electronic Properties of Complex Oxides
Krishnaswamy, Karthik
Complex oxides are a class of materials that have recently emerged as potential candidates for electronic applications owing to their interesting electronic properties. The goal of this dissertation is to develop a fundamental understanding of these electronic properties using a combination of first-principles approaches based on density functional theory (DFT), and Schr odinger-Poisson (SP) simulation (Abstract shortened by ProQuest.
Electron and phonon transport in silicon nanowires: Atomistic approach to thermoelectric properties
DEFF Research Database (Denmark)
Markussen, Troels; Jauho, Antti-Pekka; Brandbyge, Mads
2009-01-01
We compute both electron and phonon transmissions in thin disordered silicon nanowires (SiNWs). Our atomistic approach is based on tight-binding and empirical potential descriptions of the electronic and phononic systems, respectively. Surface disorder is modeled by introducing surface silicon va...
Boltzmann-Electron Model in Aleph.
Energy Technology Data Exchange (ETDEWEB)
Hughes, Thomas Patrick; Hooper, Russell
2014-11-01
We apply the Boltzmann-electron model in the electrostatic, particle-in-cell, finite- element code Aleph to a plasma sheath. By assuming a Boltzmann energy distribution for the electrons, the model eliminates the need to resolve the electron plasma fre- quency, and avoids the numerical "grid instability" that can cause unphysical heating of electrons. This allows much larger timesteps to be used than with kinetic electrons. Ions are treated with the standard PIC algorithm. The Boltzmann-electron model re- quires solution of a nonlinear Poisson equation, for which we use an iterative Newton solver (NOX) from the Trilinos Project. Results for the spatial variation of density and voltage in the plasma sheath agree well with an analytic model
Hierarchical approach to diagnosis of electronic circuits using ANNs
Directory of Open Access Journals (Sweden)
Andrejević-Stošović Miona
2010-01-01
Full Text Available In this paper, we apply artificial neural networks (ANNs to the diagnosis of a mixed-mode electronic circuit. In order to tackle the circuit complexity and to reduce the number of test points hierarchical approach to the diagnosis generation was implemented with two levels of decision: the system level and the circuit level. For every level, using the simulation-before-test (SBT approach, fault dictionary was created first, containing data relating the fault code and the circuit response for a given input signal. Also, hypercomputing was implemented, i.e. we used parallel simulation of large number of replicas of the original circuit with faults inserted to achieve fast creation of the fault dictionary. ANNs were used to model the fault dictionaries. At the topmost level, the fault dictionary was split into parts simplifying the implementation of the concept. During the learning phase, the ANNs were considered as an approximation algorithm to capture the mapping enclosed within the fault dictionary. Later on, in the diagnostic phase, the ANNs were used as an algorithm for searching the fault dictionary. A voting system was created at the topmost level in order to distinguish which ANN output is to be accepted as the final diagnostic statement. The approach was tested on an example of an analog-to-digital converter.
Rotational nuclear models and electron scattering
Energy Technology Data Exchange (ETDEWEB)
Moya de Guerra, E.
1986-05-01
A review is made of the basic formalism involved in the application of nuclear rotational models to the problem of electron scattering from axially symmetric deformed nuclei. Emphasis is made on the use of electron scattering to extract information on the nature of the collective rotational model. In this respect, the interest of using polarized beam and target is discussed with the help of illustrative examples. Concerning the nuclear structure four rotational models are considered: Two microscopic models, namely the Projected Hartree-Fock (PHF) and cranking models; and two collective models, the rigid rotor and the irrotational flow models. The problem of current conservation within the different models is also discussed.
Modeling ion sensing in molecular electronics
Energy Technology Data Exchange (ETDEWEB)
Chen, Caroline J.; Smeu, Manuel, E-mail: manuel.smeu@northwestern.edu; Ratner, Mark A., E-mail: ratner@northwestern.edu [Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208 (United States)
2014-02-07
We examine the ability of molecules to sense ions by measuring the change in molecular conductance in the presence of such charged species. The detection of protons (H{sup +}), alkali metal cations (M{sup +}), calcium ions (Ca{sup 2+}), and hydronium ions (H{sub 3}O{sup +}) is considered. Density functional theory (DFT) is used within the Keldysh non-equilibrium Green's function framework (NEGF) to model electron transport properties of quinolinedithiol (QDT, C{sub 9}H{sub 7}NS{sub 2}), bridging Al electrodes. The geometry of the transport region is relaxed with DFT. The transport properties of the device are modeled with NEGF-DFT to determine if this device can distinguish among the M{sup +} + QDT species containing monovalent cations, where M{sup +} = H{sup +}, Li{sup +}, Na{sup +}, or K{sup +}. Because of the asymmetry of QDT in between the two electrodes, both positive and negative biases are considered. The electron transmission function and conductance properties are simulated for electrode biases in the range from −0.5 V to 0.5 V at increments of 0.1 V. Scattering state analysis is used to determine the molecular orbitals that are the main contributors to the peaks in the transmission function near the Fermi level of the electrodes, and current-voltage relationships are obtained. The results show that QDT can be used as a proton detector by measuring transport through it and can conceivably act as a pH sensor in solutions. In addition, QDT may be able to distinguish among different monovalent species. This work suggests an approach to design modern molecular electronic conductance sensors with high sensitivity and specificity using well-established quantum chemistry.
Siemens, R.; Timney, M.; Leitch, C.; Koolen, C.; Garnett, A.
2012-01-01
This article explores building blocks in extant and emerging social media toward the possibilities they offer to the scholarly edition in electronic form, positing that we are witnessing the nascent stages of a new ‘social’ edition existing at the intersection of social media and digital editing.
Functional models of power electronic components for system studies
Tam, Kwa-Sur; Yang, Lifeng; Dravid, Narayan
1991-01-01
A novel approach to model power electronic circuits has been developed to facilitate simulation studies of system-level issues. The underlying concept for this approach is to develop an equivalent circuit, the functional model, that performs the same functions as the actual circuit but whose operation can be simulated by using larger time step size and the reduction in model complexity, the computation time required by a functional model is significantly shorter than that required by alternative approaches. The authors present this novel modeling approach and discuss the functional models of two major power electronic components, the DC/DC converter unit and the load converter, that are being considered by NASA for use in the Space Station Freedom electric power system. The validity of these models is established by comparing the simulation results with available experimental data and other simulation results obtained by using a more established modeling approach. The usefulness of this approach is demonstrated by incorporating these models into a power system model and simulating the system responses and interactions between components under various conditions.
Electronic Education System Model-2
Güllü, Fatih; Kuusik, Rein; Laanpere, Mart
2015-01-01
In this study we presented new EES Model-2 extended from EES model for more productive implementation in e-learning process design and modelling in higher education. The most updates were related to uppermost instructional layer. We updated learning processes object of the layer for adaptation of educational process for young and old people,…
Multiple Model Approaches to Modelling and Control,
DEFF Research Database (Denmark)
Why Multiple Models?This book presents a variety of approaches which produce complex models or controllers by piecing together a number of simpler subsystems. Thisdivide-and-conquer strategy is a long-standing and general way of copingwith complexity in engineering systems, nature and human probl...
Status of Galileo interim radiation electron model
Garrett, H. B.; Jun, I.; Ratliff, J. M.; Evans, R. W.; Clough, G. A.; McEntire, R. W.
2003-01-01
Measurements of the high energy, omni-directional electron environment by the Galileo spacecraft Energetic Particle Detector (EDP) were used to develop a new model of Jupiter's trapped electron radiation in the jovian equatorial plane for the range 8 to 16 Jupiter radii.
Modeling microwave/electron-cloud interaction
Mattes, M; Zimmermann, F
2013-01-01
Starting from the separate codes BI-RME and ECLOUD or PyECLOUD, we are developing a novel joint simulation tool, which models the combined effect of a charged particle beam and of microwaves on an electron cloud. Possible applications include the degradation of microwave transmission in tele-communication satellites by electron clouds; the microwave-transmission tecchniques being used in particle accelerators for the purpose of electroncloud diagnostics; the microwave emission by the electron cloud itself in the presence of a magnetic field; and the possible suppression of electron-cloud formation in an accelerator by injecting microwaves of suitable amplitude and frequency. A few early simulation results are presented.
Multiple Model Approaches to Modelling and Control,
DEFF Research Database (Denmark)
on the ease with which prior knowledge can be incorporated. It is interesting to note that researchers in Control Theory, Neural Networks,Statistics, Artificial Intelligence and Fuzzy Logic have more or less independently developed very similar modelling methods, calling them Local ModelNetworks, Operating...... of introduction of existing knowledge, as well as the ease of model interpretation. This book attempts to outlinemuch of the common ground between the various approaches, encouraging the transfer of ideas.Recent progress in algorithms and analysis is presented, with constructive algorithms for automated model...
Fuse Modeling for Reliability Study of Power Electronics Circuits
DEFF Research Database (Denmark)
Bahman, Amir Sajjad; Iannuzzo, Francesco; Blaabjerg, Frede
2017-01-01
This paper describes a comprehensive modeling approach on reliability of fuses used in power electronic circuits. When fuses are subjected to current pulses, cyclic temperature stress is introduced to the fuse element and will wear out the component. Furthermore, the fuse may be used in a large...
Fuse Modeling for Reliability Study of Power Electronics Circuits
DEFF Research Database (Denmark)
Bahman, Amir Sajjad; Iannuzzo, Francesco; Blaabjerg, Frede
2017-01-01
This paper describes a comprehensive modeling approach on reliability of fuses used in power electronic circuits. When fuses are subjected to current pulses, cyclic temperature stress is introduced to the fuse element and will wear out the component. Furthermore, the fuse may be used in a large...
Energy Technology Data Exchange (ETDEWEB)
Pitchaimari, G. [Department of Polymer Technology, Kamaraj College of Engineering and Technology, S.P.G.C. Nagar, K. Vellakulam, Tamil Nadu 625 701 (India); Sarma, K.S.S.; Varshney, Lalit [Radiation Technology Development Section, Bhabha Atomic Research Centre, Mumbai 400085 (India); Vijayakumar, C.T., E-mail: ctvijay22@yahoo.com [Department of Polymer Technology, Kamaraj College of Engineering and Technology, S.P.G.C. Nagar, K. Vellakulam, Tamil Nadu 625 701 (India)
2014-12-10
Highlights: • Materials with maleimide and NVP ratio of 80:20 show better thermal stability. • The initial degradation temperatures are high at higher NVP concentration. • The E{sub a} values for ENVP are low compared to other materials investigated. • Polymers derived from DCNX needs highest E{sub a} value. • Cyanate ester functionalized materials offers better thermal stability. - Abstract: Electron beam curing of N-(4-acryloyloxy phenyl) maleimide, N-(4-methacryloyloxy phenyl) maleimide, and N-(4-cyanato phenyl) maleimide with different concentrations (80:20, 60:40, 40:60, and 20:80) of the reactive diluent N-vinylpyrrolidone (NVP) and pure NVP were investigated. The structures of all the polymers prepared were confirmed by FTIR studies and to understand the effect of the diluent concentration on the thermal stabilities of the E-beam cured polymers detailed thermogravimetric analyses were carried out. The thermal degradation kinetics is investigated using Vyazovkin, Flynn–Wall–Ozawa and Friedman methods. Of all the liquid compositions investigated materials with functionalized maleimide to NVP concentration in the ratio of 80:20 need highest activation energies for the thermal degradation and are found to have better thermal stabilities. The composition N-(4-cyanato phenyl) maleimide (80%) and NVP (20%) cured by E-beam radiation (400 kGy) lead to thermoset which showed the highest char value (30%) at 600 °C in nitrogen atmosphere.
Model Construct Based Enterprise Model Architecture and Its Modeling Approach
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
In order to support enterprise integration, a kind of model construct based enterprise model architecture and its modeling approach are studied in this paper. First, the structural makeup and internal relationships of enterprise model architecture are discussed. Then, the concept of reusable model construct (MC) which belongs to the control view and can help to derive other views is proposed. The modeling approach based on model construct consists of three steps, reference model architecture synthesis, enterprise model customization, system design and implementation. According to MC based modeling approach a case study with the background of one-kind-product machinery manufacturing enterprises is illustrated. It is shown that proposal model construct based enterprise model architecture and modeling approach are practical and efficient.
Molecular modeling of inelastic electron transport in molecular junctions
Jiang, Jun; Kula, Mathias; Luo, Yi
2008-09-01
A quantum chemical approach for the modeling of inelastic electron tunneling spectroscopy of molecular junctions based on scattering theory is presented. Within a harmonic approximation, the proposed method allows us to calculate the electron-vibration coupling strength analytically, which makes it applicable to many different systems. The calculated inelastic electron transport spectra are often in very good agreement with their experimental counterparts, allowing the revelation of detailed information about molecular conformations inside the junction, molecule-metal contact structures, and intermolecular interaction that is largely inaccessible experimentally.
Molecular modeling of inelastic electron transport in molecular junctions
Energy Technology Data Exchange (ETDEWEB)
Jiang Jun; Kula, Mathias; Luo Yi [Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm (Sweden)], E-mail: luo@kth.se
2008-09-17
A quantum chemical approach for the modeling of inelastic electron tunneling spectroscopy of molecular junctions based on scattering theory is presented. Within a harmonic approximation, the proposed method allows us to calculate the electron-vibration coupling strength analytically, which makes it applicable to many different systems. The calculated inelastic electron transport spectra are often in very good agreement with their experimental counterparts, allowing the revelation of detailed information about molecular conformations inside the junction, molecule-metal contact structures, and intermolecular interaction that is largely inaccessible experimentally.
New Approach to Total Dose Specification for Spacecraft Electronics
Xapsos, Michael
2017-01-01
Variability of the space radiation environment is investigated with regard to total dose specification for spacecraft electronics. It is shown to have a significant impact. A new approach is developed for total dose requirements that replaces the radiation design margin concept with failure probability during a mission.
Neutrinos and electrons in background matter: a new approach
Studenikin, A
2006-01-01
We present a rather powerful method in investigations of different phenomena that can appear when neutrinos and electrons are moving in the background matter. This method is based on the use of the modified Dirac equations for the particles wave functions, in which the correspondent effective potentials that account for the matter influence on particles are included. The developed approach establishes a basis for investigation of different phenomena which can arise when neutrinos and electrons move in dense media, including those peculiar for astrophysical and cosmological environments. The approach developed is similar to the Furry representation of quantum electrodynamics, widely used for description of particles interactions in the presence of external electromagnetic fields, and it works when a macroscopic amount of the background particles are confined within the scale of a neutrino or electron de Broglie wave lengths. We consider the modified Dirac equations for neutrinos (of both Dirac and Majorana typ...
Computer modeling of electron and proton transport in chloroplasts.
Tikhonov, Alexander N; Vershubskii, Alexey V
2014-07-01
Photosynthesis is one of the most important biological processes in biosphere, which provides production of organic substances from atmospheric CO2 and water at expense of solar energy. In this review, we contemplate computer models of oxygenic photosynthesis in the context of feedback regulation of photosynthetic electron transport in chloroplasts, the energy-transducing organelles of the plant cell. We start with a brief overview of electron and proton transport processes in chloroplasts coupled to ATP synthesis and consider basic regulatory mechanisms of oxygenic photosynthesis. General approaches to computer simulation of photosynthetic processes are considered, including the random walk models of plastoquinone diffusion in thylakoid membranes and deterministic approach to modeling electron transport in chloroplasts based on the mass action law. Then we focus on a kinetic model of oxygenic photosynthesis that includes key stages of the linear electron transport, alternative pathways of electron transfer around photosystem I (PSI), transmembrane proton transport and ATP synthesis in chloroplasts. This model includes different regulatory processes: pH-dependent control of the intersystem electron transport, down-regulation of photosystem II (PSII) activity (non-photochemical quenching), the light-induced activation of the Bassham-Benson-Calvin (BBC) cycle. The model correctly describes pH-dependent feedback control of electron transport in chloroplasts and adequately reproduces a variety of experimental data on induction events observed under different experimental conditions in intact chloroplasts (variations of CO2 and O2 concentrations in atmosphere), including a complex kinetics of P700 (primary electron donor in PSI) photooxidation, CO2 consumption in the BBC cycle, and photorespiration. Finally, we describe diffusion-controlled photosynthetic processes in chloroplasts within the framework of the model that takes into account complex architecture of
Schwingenschlögl, Udo
2009-12-01
Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright © EPLA, 2009.
Electron microscopy and theoretical modeling of cochleates.
Nagarsekar, Kalpa; Ashtikar, Mukul; Thamm, Jana; Steiniger, Frank; Schacher, Felix; Fahr, Alfred; May, Sylvio
2014-11-11
Cochleates are self-assembled cylindrical condensates that consist of large rolled-up lipid bilayer sheets and represent a novel platform for oral and systemic delivery of therapeutically active medicinal agents. With few preceding investigations, the physical basis of cochleate formation has remained largely unexplored. We address the structure and stability of cochleates in a combined experimental/theoretical approach. Employing different electron microscopy methods, we provide evidence for cochleates consisting of phosphatidylserine and calcium to be hollow tubelike structures with a well-defined constant lamellar repeat distance and statistically varying inner and outer radii. To rationalize the relation between inner and outer radii, we propose a theoretical model. Based on the minimization of a phenomenological free energy expression containing a bending, adhesion, and frustration contribution, we predict the optimal tube dimensions of a cochleate and estimate ratios of material constants for cochleates consisting of phosphatidylserines with varied hydrocarbon chain structures. Knowing and understanding these ratios will ultimately benefit the successful formulation of cochleates for drug delivery applications.
Orbital approach to the electronic structure of solids
Canadell, Enric; Iung, Christophe
2012-01-01
This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understandingproperties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to ei
Hydraulic Modeling of Lock Approaches
2016-08-01
cation was that the guidewall design changed from a solid wall to one on pilings in which water was allowed to flow through and/or under the wall ...develops innovative solutions in civil and military engineering, geospatial sciences, water resources, and environmental sciences for the Army, the...magnitudes and directions at lock approaches for open river conditions. The meshes were developed using the Surface- water Modeling System. The two
LP Approach to Statistical Modeling
Mukhopadhyay, Subhadeep; Parzen, Emanuel
2014-01-01
We present an approach to statistical data modeling and exploratory data analysis called `LP Statistical Data Science.' It aims to generalize and unify traditional and novel statistical measures, methods, and exploratory tools. This article outlines fundamental concepts along with real-data examples to illustrate how the `LP Statistical Algorithm' can systematically tackle different varieties of data types, data patterns, and data structures under a coherent theoretical framework. A fundament...
Teaching Chemistry with Electron Density Models
Shusterman, Gwendolyn P.; Shusterman, Alan J.
1997-07-01
Linus Pauling once said that a topic must satisfy two criteria before it can be taught to students. First, students must be able to assimilate the topic within a reasonable amount of time. Second, the topic must be relevant to the educational needs and interests of the students. Unfortunately, the standard general chemistry textbook presentation of "electronic structure theory", set as it is in the language of molecular orbitals, has a difficult time satisfying either criterion. Many of the quantum mechanical aspects of molecular orbitals are too difficult for most beginning students to appreciate, much less master, and the few applications that are presented in the typical textbook are too limited in scope to excite much student interest. This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, which we have developed and used for several years in general chemistry (G.P.S.) and organic chemistry (A.J.S.) courses, relies on computer-generated three-dimensional models of electron density distributions, and largely satisfies Pauling's two criteria. Students find electron density models easy to understand and use, and because these models are easily applied to a broad range of topics, they successfully convey to students the importance of electronic structure. In addition, when students finally learn about orbital concepts they are better prepared because they already have a well-developed three-dimensional picture of electronic structure to fall back on. We note in this regard that the types of models we use have found widespread, rigorous application in chemical research (1, 2), so students who understand and use electron density models do not need to "unlearn" anything before progressing to more advanced theories.
Customer Behavior in Electronic Commerce: A Bayesian Approach
National Research Council Canada - National Science Library
Silvana Dakduk; Enrique ter Horst; Zuleyma Santalla; German Molina; José Malavé
2017-01-01
.... The main objective of this study is to integrate the theory of planned behavior, the theory of reasoned action, and the technology acceptance model using a Bayesian approach to determine the key...
Nonrelativistic QED approach to the bound-electron g factor
Pachucki, K; Yerokhin, V A
2004-01-01
Within a systematic approach based on nonrelativistic quantum electrodynamics (NRQED), we derive the one-loop self-energy correction of order alpha (Zalpha)^4 to the bound-electron g factor. In combination with numerical data, this analytic result improves theoretical predictions for the self-energy correction for carbon and oxygen by an order of magnitude. Basing on one-loop calculations, we obtain the logarithmic two-loop contribution of order alpha^2 (Zalpha)^4 ln[(Zalpha)^-2] and the dominant part of the corresponding constant term. The results obtained improve the accuracy of the theoretical predictions for the 1S bound-electron g factor and influence the value of the electron mass determined from g factor measurements.
Nonrelativistic QED Approach to the Bound-Electron g Factor
Pachucki, Krzysztof; Jentschura, Ulrich D.; Yerokhin, Vladimir A.
2004-10-01
Within a systematic approach based on nonrelativistic quantum electrodynamics, we derive the one-loop self-energy correction of order α(Zα)4 to the bound-electron g factor. In combination with numerical data, this analytic result improves theoretical predictions for the self-energy correction for carbon and oxygen by an order of magnitude. Basing on one-loop calculations, we obtain the logarithmic two-loop contribution of order α2(Zα)4ln([(Zα)-2] and the dominant part of the corresponding constant term. The results obtained improve the accuracy of the theoretical predictions for the 1S bound-electron g factor and influence the value of the electron mass determined from g-factor measurements.
Cyber Physical Systems Approach to Power Electronics Education
Directory of Open Access Journals (Sweden)
Marko Vekić
2012-12-01
Full Text Available This paper proposes a Cyber Physical Approach (CPS to power electronics (PE education where all aspects of PE technology from circuit topology to the implementation of real time control code on a microprocessor are dealt with as an inseparable whole, and only the system complexity is increased during the course of instruction. This approach is now made practical thanks to the affordable and unrestricted access to high-power PE laboratory infrastructure (PE laboratory in a box in the form of high-fidelity digital PE emulators with 1us calculation time step and latency.
Energy Technology Data Exchange (ETDEWEB)
Lu, Lin; Hu, Xianqiao [Rice Product Quality Supervision and Inspection Center, Ministry of Agriculture, China National Rice Research Institute, Hangzhou 310006 (China); Tian, Shiyi; Deng, Shaoping [College of Food Science and Biotechnology, Zhejiang Gongshang University, Hangzhou 310035 (China); Zhu, Zhiwei, E-mail: 615834652@qq.com [Rice Product Quality Supervision and Inspection Center, Ministry of Agriculture, China National Rice Research Institute, Hangzhou 310006 (China)
2016-05-05
This paper deals with a novel visualized attributive analysis approach for characterization and quantification of rice taste flavor attributes (softness, stickiness, sweetness and aroma) employing a multifrequency large-amplitude pulse voltammetric electronic tongue. Data preprocessing methods including Principal Component Analysis (PCA) and Fast Fourier Transform (FFT) were provided. An attribute characterization graph was represented for visualization of the interactive response in which each attribute responded by specific electrodes and frequencies. The model was trained using signal data from electronic tongue and attribute scores from artificial evaluation. The correlation coefficients for all attributes were over 0.9, resulting in good predictive ability of attributive analysis model preprocessed by FFT. This approach extracted more effective information about linear relationship between electronic tongue and taste flavor attribute. Results indicated that this approach can accurately quantify taste flavor attributes, and can be an efficient tool for data processing in a voltammetric electronic tongue system. - Graphical abstract: Schematic process for visualized attributive analysis approach using multifrequency large-amplitude pulse voltammetric electronic tongue for determination of rice taste flavor attribute. (a) sample; (b) sensors in electronic tongue; (c) excitation voltage program and response current signal from MLAPS; (d) similarity data matrix by data preprocessing and similarity extraction; (e) feature data matrix of attribute; (f) attribute characterization graph; (g) attribute scores predicted by the model. - Highlights: • Multifrequency large-amplitude pulse voltammetric electronic tongue was used. • A visualized attributive analysis approach was created as an efficient tool for data processing. • Rice taste flavor attribute was determined and predicted. • The attribute characterization graph was represented for visualization of the
Itinerant electron model and conductance of DNA
Institute of Scientific and Technical Information of China (English)
Zhen QU; Da-wei KANG; Xu-tuan GAO; Shi-jie XIE
2008-01-01
DNA (Deoxyribonucleic acid) has recently caught the attention of chemists and physicists.A major reason for this interest is DNA's potential use in nanoelectronie devices,both as a template for assembling nanocireuits and as an element of such circuits.However,the electronic properties of the DNA molecule remain very controversial. Charge-transfer reactions and conductivity measurements show a large variety of possible electronic behavior,ranging from Anderson and bandgap insulators to effective molecular wires and induced superconductors.In this review article,we summarize the wide-ranging experimental and theoretical results of charge transport in DNA.An itinerant electron model is suggested and the effect of the density of itinerant electrons on the conductivity of DNA is studied.Calculations show that a DNA molecule may show conductivity from insulating to metallic,which explains the controversial and profuse electric characteristics of DNA to some extent.
Radiation Belt Electron Dynamics: Modeling Atmospheric Losses
Selesnick, R. S.
2003-01-01
The first year of work on this project has been completed. This report provides a summary of the progress made and the plan for the coming year. Also included with this report is a preprint of an article that was accepted for publication in Journal of Geophysical Research and describes in detail most of the results from the first year of effort. The goal for the first year was to develop a radiation belt electron model for fitting to data from the SAMPEX and Polar satellites that would provide an empirical description of the electron losses into the upper atmosphere. This was largely accomplished according to the original plan (with one exception being that, for reasons described below, the inclusion of the loss cone electrons in the model was deferred). The main concerns at the start were to accurately represent the balance between pitch angle diffusion and eastward drift that determines the dominant features of the low altitude data, and then to accurately convert the model into simulated data based on the characteristics of the particular electron detectors. Considerable effort was devoted to achieving these ends. Once the model was providing accurate results it was applied to data sets selected from appropriate periods in 1997, 1998, and 1999. For each interval of -30 to 60 days, the model parameters were calculated daily, thus providing good short and long term temporal resolution, and for a range of radial locations from L = 2.7 to 3.9. .
Approaches to Modeling of Recrystallization
Directory of Open Access Journals (Sweden)
Håkan Hallberg
2011-10-01
Full Text Available Control of the material microstructure in terms of the grain size is a key component in tailoring material properties of metals and alloys and in creating functionally graded materials. To exert this control, reliable and efficient modeling and simulation of the recrystallization process whereby the grain size evolves is vital. The present contribution is a review paper, summarizing the current status of various approaches to modeling grain refinement due to recrystallization. The underlying mechanisms of recrystallization are briefly recollected and different simulation methods are discussed. Analytical and empirical models, continuum mechanical models and discrete methods as well as phase field, vertex and level set models of recrystallization will be considered. Such numerical methods have been reviewed previously, but with the present focus on recrystallization modeling and with a rapidly increasing amount of related publications, an updated review is called for. Advantages and disadvantages of the different methods are discussed in terms of applicability, underlying assumptions, physical relevance, implementation issues and computational efficiency.
Materials and processing approaches for foundry-compatible transient electronics
Chang, Jan-Kai; Fang, Hui; Bower, Christopher A.; Song, Enming; Yu, Xinge; Rogers, John A.
2017-01-01
Foundry-based routes to transient silicon electronic devices have the potential to serve as the manufacturing basis for “green” electronic devices, biodegradable implants, hardware secure data storage systems, and unrecoverable remote devices. This article introduces materials and processing approaches that enable state-of-the-art silicon complementary metal-oxide-semiconductor (CMOS) foundries to be leveraged for high-performance, water-soluble forms of electronics. The key elements are (i) collections of biodegradable electronic materials (e.g., silicon, tungsten, silicon nitride, silicon dioxide) and device architectures that are compatible with manufacturing procedures currently used in the integrated circuit industry, (ii) release schemes and transfer printing methods for integration of multiple ultrathin components formed in this way onto biodegradable polymer substrates, and (iii) planarization and metallization techniques to yield interconnected and fully functional systems. Various CMOS devices and circuit elements created in this fashion and detailed measurements of their electrical characteristics highlight the capabilities. Accelerated dissolution studies in aqueous environments reveal the chemical kinetics associated with the underlying transient behaviors. The results demonstrate the technical feasibility for using foundry-based routes to sophisticated forms of transient electronic devices, with functional capabilities and cost structures that could support diverse applications in the biomedical, military, industrial, and consumer industries. PMID:28652373
Materials and processing approaches for foundry-compatible transient electronics
Chang, Jan-Kai; Fang, Hui; Bower, Christopher A.; Song, Enming; Yu, Xinge; Rogers, John A.
2017-07-01
Foundry-based routes to transient silicon electronic devices have the potential to serve as the manufacturing basis for “green” electronic devices, biodegradable implants, hardware secure data storage systems, and unrecoverable remote devices. This article introduces materials and processing approaches that enable state-of-the-art silicon complementary metal-oxide-semiconductor (CMOS) foundries to be leveraged for high-performance, water-soluble forms of electronics. The key elements are (i) collections of biodegradable electronic materials (e.g., silicon, tungsten, silicon nitride, silicon dioxide) and device architectures that are compatible with manufacturing procedures currently used in the integrated circuit industry, (ii) release schemes and transfer printing methods for integration of multiple ultrathin components formed in this way onto biodegradable polymer substrates, and (iii) planarization and metallization techniques to yield interconnected and fully functional systems. Various CMOS devices and circuit elements created in this fashion and detailed measurements of their electrical characteristics highlight the capabilities. Accelerated dissolution studies in aqueous environments reveal the chemical kinetics associated with the underlying transient behaviors. The results demonstrate the technical feasibility for using foundry-based routes to sophisticated forms of transient electronic devices, with functional capabilities and cost structures that could support diverse applications in the biomedical, military, industrial, and consumer industries.
Wave packet evolution approach to ionization of hydrogen molecular ion by fast electrons
Serov, V V; Joulakian, B B; Vinitsky, S I; Serov, Vladislav V.; Derbov, Vladimir L.; Joulakian, Boghos B.; Vinitsky, Sergue I.
2000-01-01
The multiply differential cross section of the ionization of hydrogen molecular ion by fast electron impact is calculated by a direct approach, which involves the reduction of the initial 6D Schr\\"{o}dinger equation to a 3D evolution problem followed by the modeling of the wave packet dynamics. This approach avoids the use of stationary Coulomb two-centre functions of the continuous spectrum of the ejected electron which demands cumbersome calculations. The results obtained, after verification of the procedure in the case atomic hydrogen, reveal interesting mechanisms in the case of small scattering angles.
Electron Correlation Models for Optical Activity
DEFF Research Database (Denmark)
Höhn, E. G.; O. E. Weigang, Jr.
1968-01-01
A two-system no-overlap model for rotatory strength is developed for electric-dipole forbidden as well as allowed transitions. General equations which allow for full utilization of symmetry in the chromophore and in the environment are obtained. The electron correlation terms are developed in full...
Ionospheric topside models compared with experimental electron density profiles
Directory of Open Access Journals (Sweden)
S. M. Radicella
2005-06-01
Full Text Available Recently an increasing number of topside electron density profiles has been made available to the scientific community on the Internet. These data are important for ionospheric modeling purposes, since the experimental information on the electron density above the ionosphere maximum of ionization is very scarce. The present work compares NeQuick and IRI models with the topside electron density profiles available in the databases of the ISIS2, IK19 and Cosmos 1809 satellites. Experimental electron content from the F2 peak up to satellite height and electron densities at fixed heights above the peak have been compared under a wide range of different conditions. The analysis performed points out the behavior of the models and the improvements needed to be assessed to have a better reproduction of the experimental results. NeQuick topside is a modified Epstein layer, with thickness parameter determined by an empirical relation. It appears that its performance is strongly affected by this parameter, indicating the need for improvements of its formulation. IRI topside is based on Booker's approach to consider two parts with constant height gradients. It appears that this formulation leads to an overestimation of the electron density in the upper part of the profiles, and overestimation of TEC.
Trapped Electron Model 2 (TEM-2)
2010-04-25
Ginet (AFRL and MIT/Lincoln Lab). We made extensive use of the IRBEM (formerly ONERA ) library of magnetic field models and field line tracing...several others. We are aware of other efforts to develop reanalysis models of the electron radiation belts. One effort, at ONERA (Office National...sensors on GPS and geosynchronous (GEO) satellites, the ONERA group has obtained promising results, including a first physics-based data
Institute of Scientific and Technical Information of China (English)
湛昌国
2011-01-01
This is a brief review of some recent progress in the development and application of firstprinciples electronic structure approaches for molecules in solution.In particular,it accounts for the background,theoretical features,and representative applications of a recently developed,truly accurate continuum solvation model which is known as Surface and Volume Polarization for Electrostatics(SVPE)or Fully Polarizable Continuum Model(FPCM)in literature.The FPCM-based first-principles electronic structure approaches have been widely employed to study a variety of chemical and biochemical problems and serve as an integrated part of various computational protocols for rational drug design.Some perspective of the future of the FPCM-based first-principles electronic structure approaches is also given.
An Adaptive Multiscale Approach for Electronic Structure Methods
Chinnamsetty, Sambasiva Rao; Hamaekers, Jan
2016-01-01
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order dissection Anova approach, with a hierarchy of basis sets of increasing order. Here, the energy is represented as a finite sum of contributions associated to subsets of nuclei and basis sets in a telescoping sum like fashion. Under the assumption of data locality of the electronic density (nearsightedness of electronic matter), the terms of this expansion decay rapidly and higher terms may be neglected. We further extend the approach in a dimension-adaptive fashion to generate quasi-optimal approximations, i.e. a specific truncation of the hierarchical series such that the total benefit is maximized for a fixed amount of costs. This way, we are able to achieve substantial speed up factors compared to conventional first principles methods depending on the molecular system unde...
Model Order Reduction for Electronic Circuits:
DEFF Research Database (Denmark)
Hjorth, Poul G.; Shontz, Suzanne
Electronic circuits are ubiquitous; they are used in numerous industries including: the semiconductor, communication, robotics, auto, and music industries (among many others). As products become more and more complicated, their electronic circuits also grow in size and complexity. This increased ...... in the semiconductor industry. Circuit simulation proceeds by using Maxwell’s equations to create a mathematical model of the circuit. The boundary element method is then used to discretize the equations, and the variational form of the equations are then solved on the graph network....
Jensen-Feynman approach to the statistics of interacting electrons.
Pain, Jean-Christophe; Gilleron, Franck; Faussurier, Gérald
2009-08-01
Faussurier [Phys. Rev. E 65, 016403 (2001)] proposed to use a variational principle relying on Jensen-Feynman (or Gibbs-Bogoliubov) inequality in order to optimize the accounting for two-particle interactions in the calculation of canonical partition functions. It consists of a decomposition into a reference electron system and a first-order correction. The procedure appears to be very efficient in order to evaluate the free energy and the orbital populations. In this work, we present numerical applications of the method and propose to extend it using a reference energy which includes the interaction between two electrons inside a given orbital. This is possible, thanks to our efficient recursion relation for the calculation of partition functions. We also show that a linear reference energy, however, is usually sufficient to achieve a good precision and that the most promising way to improve the approach of Faussurier is to apply Jensen's inequality to a more convenient convex function.
Exactly solvable models of strongly correlated electrons
Korepin, Vladimir E
1994-01-01
Systems of strongly correlated electrons are at the heart of recent developments in condensed matter theory. They have applications to phenomena like high-T c superconductivity and the fractional quantum hall effect. Analytical solutions to such models, though mainly limited to one spatial dimension, provide a complete and unambiguous picture of the dynamics involved. This volume is devoted to such solutions obtained using the Bethe Ansatz, and concentrates on the most important of such models, the Hubbard model. The reprints are complemented by reviews at the start of each chapter and an exte
Jiang, Jun; Kula, Mathias; Luo, Yi
2006-01-01
A generalized quantum chemical approach for electron transport in molecular devices is developed. It allows one to treat devices where the metal electrodes and the molecule are either chemically or physically bonded on equal footing. An extension to include the vibration motions of the molecule has also been implemented which has produced the inelastic electron-tunneling spectroscopy of molecular electronics devices with unprecedented accuracy. Important information about the structure of the molecule and of metal-molecule contacts that are not accessible in the experiment are revealed. The calculated current-voltage (I-V) characteristics of different molecular devices, including benzene-1,4-dithiolate, octanemonothiolate [H(CH2)8S], and octanedithiolate [S(CH2)8S] bonded to gold electrodes, are in very good agreement with experimental measurements.
Zeng, Xiancheng; Hu, Hao; Hu, Xiangqian; Cohen, Aron J; Yang, Weitao
2008-03-28
Electron transfer (ET) reactions are one of the most important processes in chemistry and biology. Because of the quantum nature of the processes and the complicated roles of the solvent, theoretical study of ET processes is challenging. To simulate ET processes at the electronic level, we have developed an efficient density functional theory (DFT) quantum mechanical (QM)/molecular mechanical (MM) approach that uses the fractional number of electrons as the order parameter to calculate the redox free energy of ET reactions in solution. We applied this method to study the ET reactions of the aqueous metal complexes Fe(H(2)O)(6)(2+/3+) and Ru(H(2)O)(6)(2+/3+). The calculated oxidation potentials, 5.82 eV for Fe(II/III) and 5.14 eV for Ru(II/III), agree well with the experimental data, 5.50 and 4.96 eV, for iron and ruthenium, respectively. Furthermore, we have constructed the diabatic free energy surfaces from histogram analysis based on the molecular dynamics trajectories. The resulting reorganization energy and the diabatic activation energy also show good agreement with experimental data. Our calculations show that using the fractional number of electrons (FNE) as the order parameter in the thermodynamic integration process leads to efficient sampling and validate the ab initio QM/MM approach in the calculation of redox free energies.
Modeling of high-speed electronic devices
Directory of Open Access Journals (Sweden)
V. G. Kudrya
2013-09-01
Full Text Available Introduction. The theme of this publication is the modeling of electronic tools that operate in the frequency range from zero to terahertz and higher. Application of new concepts and technologies, including biotechnology and nanotechnology in the development of monolithic integrated circuits led to a backlog of technologies of projecting from technologies and experimental research and manufacturing. The aim of this work is to develop algorithms for analysis, reflecting not only topological as well as morphological properties of the object, that is designing within the framework of accounting EMI communicational transmission of energy and information in the volume of the monolithic integrated circuit. Basic steps for constructing the algorithm. The object of design is presented in the form of basic elements, which can be combined with a communication structure. The object of design is presented in the form of basic elements, which can be combined with a communication structure. There are three types of matrix equations: component; component - communication structure; communication structure. Systems of equations are reduced to standardized descriptors of mathematical model by which to understand current of poles and voltage arcs whole set of basic elements. In this way obtained mathematical model that can be implemented in CAD nano and micro technology electronics. Conclusions. Mathematical models of analysis of high-speed digital and analog electronic means. The algorithm allows morphological optimization is to minimize the adverse effects outside the system of electromagnetic interaction between the components and communicator.
Electronic circuits modeling using artificial neural networks
Directory of Open Access Journals (Sweden)
Andrejević Miona V.
2003-01-01
Full Text Available In this paper artificial neural networks (ANN are applied to modeling of electronic circuits. ANNs are used for application of the black-box modeling concept in the time domain. Modeling process is described, so the topology of the ANN, the testing signal used for excitation, together with the complexity of ANN are considered. The procedure is first exemplified in modeling of resistive circuits. MOS transistor, as a four-terminal device, is modeled. Then nonlinear negative resistive characteristic is modeled in order to be used as a piece-wise linear resistor in Chua's circuit. Examples of modeling nonlinear dynamic circuits are given encompassing a variety of modeling problems. A nonlinear circuit containing quartz oscillator is considered for modeling. Verification of the concept is performed by verifying the ability of the model to generalize i.e. to create acceptable responses to excitations not used during training. Implementation of these models within a behavioral simulator is exemplified. Every model is implemented in realistic surrounding in order to show its interaction, and of course, its usage and purpose.
Power electronics system modeling and simulation
Energy Technology Data Exchange (ETDEWEB)
Lai, Jih-Sheng
1994-12-31
This paper introduces control system design based softwares, SIMNON and MATLAB/SIMULINK, for power electronics system simulation. A complete power electronics system typically consists of a rectifier bridge along with its smoothing capacitor, an inverter, and a motor. The system components, featuring discrete or continuous, linear or nonlinear, are modeled in mathematical equations. Inverter control methods,such as pulse-width-modulation and hysteresis current control, are expressed in either computer algorithms or digital circuits. After describing component models and control methods, computer programs are then developed for complete systems simulation. Simulation results are mainly used for studying system performances, such as input and output current harmonics, torque ripples, and speed responses. Key computer programs and simulation results are demonstrated for educational purposes.
Modelling the inelastic scattering of fast electrons
Energy Technology Data Exchange (ETDEWEB)
Allen, L.J., E-mail: lja@unimelb.edu.au [School of Physics, University of Melbourne, Parkville, Victoria 3010 (Australia); D' Alfonso, A.J., E-mail: a.j@dalfonso.com.au [School of Physics, University of Melbourne, Parkville, Victoria 3010 (Australia); Findlay, S.D. [School of Physics, Monash University, Clayton, Victoria 3800 (Australia)
2015-04-15
Imaging at atomic resolution based on the inelastic scattering of electrons has become firmly established in the last three decades. Harald Rose pioneered much of the early theoretical work on this topic, in particular emphasising the role of phase and the importance of a mixed dynamic form factor. In this paper we review how the modelling of inelastic scattering has subsequently developed and how numerical implementation has been achieved. A software package μSTEM is introduced, capable of simulating various imaging modes based on inelastic scattering in both scanning and conventional transmission electron microscopy. - Highlights: • Harald Rose was a pioneer of important work on atomic resolution imaging using inelastic scattering. • We review how the modelling of inelastic scattering has subsequently developed and been applied. • A software package μSTEM is introduced, capable of simulating various inelastic imaging modes.
Quantum electron-vibrational dynamics at finite temperature: Thermo field dynamics approach
Borrelli, Raffaele; Gelin, Maxim F.
2016-12-01
Quantum electron-vibrational dynamics in molecular systems at finite temperature is described using an approach based on the thermo field dynamics theory. This formulation treats temperature effects in the Hilbert space without introducing the Liouville space. A comparison with the theoretically equivalent density matrix formulation shows the key numerical advantages of the present approach. The solution of thermo field dynamics equations with a novel technique for the propagation of tensor trains (matrix product states) is discussed. Numerical applications to model spin-boson systems show that the present approach is a promising tool for the description of quantum dynamics of complex molecular systems at finite temperature.
Cook, William R; Coalson, Rob D; Evans, Deborah G
2009-08-20
A description of electron transfer in condensed-phase media requires models that adequately describe the coupling of the electronic degrees of freedom to the surrounding nuclear coordinates. The spin-boson model has been the canonical model used to understand quantum dynamic processes in condensed-phase media over the last 25 years. Inherent in the standard model of a two-state quantum system coupled to a bosonic bath is the assumption that the Condon approximation is valid. In this context, the Condon approximation assumes that the bath configurations (coordinates) have no effect on the nonadiabatic coupling matrix element. While this is a useful model for electron transfer in small molecular systems, the validity of this approximation is less likely when large-scale motions of solvent molecules are strongly coupled to the electron transfer event, e.g., in molecular clamps and long-range electron transfer in biopolymers. In the present paper a general model for two-state electron transfer which allows for system-bath coupling in both the diagonal and off-diagonal (nonadiabatic) terms is studied. Time-dependent perturbation theory for this Hamiltonian is developed using a small polaron transformation. As noted in several recent studies, in a certain regime of parameter space, the relevant Hamiltonian admits an exact solution, termed the exactly solvable non-Condon Hamiltonian (or NCE). This limit, for which exact solutions are available, is used to benchmark the short- and long-time accuracy of various perturbative approaches. The validated perturbation equations are subsequently used to explore the role of non-Condon effects on electron transfer by systematically increasing the strength of the non-Condon coupling term from zero (i.e., the canonical spin-boson model) to the value that pertains to the exactly solvable non-Condon model (where non-Condon effects are significant).
Lattice Boltzmann Model for Electronic Structure Simulations
Mendoza, M; Succi, S
2015-01-01
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a suitable single-particle kinetic equation. By using a discrete version of this new formalism, the exchange and correlation energies of simple atoms and the geometrical configuration of the methane molecule were calculated accurately. Here, we discuss the main ideas behind the lattice kinetic approach to electronic structure computations, offer some considerations for prospective extensions, and also show additional numerical results, namely the geometrical configuration of the water molecule.
Application of transmission electron tomography for modeling the renal corpuscle.
Cheng, Delfine; Shen, Sylvie; Chen, Xin-Ming; Pollock, Carol; Braet, Filip
2013-11-01
Structural alteration to the microanatomical organization of the glomerular filtration barrier results in proteinuria. Conventional transmission electron microscopy is an important diagnostic tool to assess the degree of ultrastructural damage of the corpusclar filtration unit. However, this approach lacks the ability to collect accurate stereological insights in a relative large tissue volume. Transmission electron tomography offers the ability to gather three-dimensional information with relative ease. Therefore, this contribution aims to highlight what electron tomography can bring to the pathologist in this challenging area of diagnostic practice. Kidney tissue was prepared for routine ultrastructural transmission electron microscopy investigation. Three-dimensional data stacks were automatically acquired by tilting semi-thin sections of 270 nm in an angular range of typically -60° to +60° with 1° increment. Subsequently, models of the filtration unit were produced by computer-assisted tracking of structures of interest. This short report illustrates the capability that transmission electron tomography can offer in the fine structure-function assessment of the porous fenestrated glomerular capillary endothelium, the underlying basement membrane and the podocyte filtration slits. Furthermore, this approach allows the generation of morphometric data about size, shape and volume alterations of the kidney's filtration barrier at the nanoscale.
Problems and Projects Based Approach For Analog Electronic Circuits' Course
Directory of Open Access Journals (Sweden)
Vahé Nerguizian
2009-04-01
Full Text Available New educational methods and approaches are recently introduced and implemented at several North American and European universities using Problems and Projects Based Approach (PPBA. The PPBA employs a teaching technique based mostly on competences/skills rather than only on knowledge. This method has been implemented and proven by several pedagogical instructors and authors at several educational institutions. This approach is used at different disciplines such as medicine, biology, engineering and many others. It has the advantage to improve the student's skills and the knowledge retention rate, and reflects the 21st century industrial/company needs and demands. Before implementing this approach to a course, a good resources preparation and planning is needed upfront by the responsible or instructor of the course to achieve the course and students related objectives. This paper presents the preparation, the generated documentation and the implementation of a pilot project utilizing PPBA education for a second year undergraduate electronic course over a complete semester, and for two different class groups (morning and evening groups. The outcome of this project (achieved goals, observed difficulties and lessons learned is presented based on different tools such as students 'in class' communication and feedback, different course evaluation forms and the professor/instructor feedback. Resources, challenges, difficulties and recommendations are also assessed and presented. The impact, the effect and the results (during and at the end of the academic fall session of the PPBA on students and instructor are discussed, validated, managed and communicated to help other instructor in taking appropriate approach decisions with respect to this new educational approach compared to the classical one.
Computational electronics semiclassical and quantum device modeling and simulation
Vasileska, Dragica; Klimeck, Gerhard
2010-01-01
Starting with the simplest semiclassical approaches and ending with the description of complex fully quantum-mechanical methods for quantum transport analysis of state-of-the-art devices, Computational Electronics: Semiclassical and Quantum Device Modeling and Simulation provides a comprehensive overview of the essential techniques and methods for effectively analyzing transport in semiconductor devices. With the transistor reaching its limits and new device designs and paradigms of operation being explored, this timely resource delivers the simulation methods needed to properly model state-of
Modeling of humidity-related reliability in enclosures with electronics
DEFF Research Database (Denmark)
Hygum, Morten Arnfeldt; Popok, Vladimir
2015-01-01
Reliability of electronics that operate outdoor is strongly affected by environmental factors such as temperature and humidity. Fluctuations of these parameters can lead to water condensation inside enclosures. Therefore, modelling of humidity distribution in a container with air and freely exposed...... to predict humidity-related reliability of a printed circuit board (PCB) located in a cabinet by combining structural reliability methods and non-linear diffusion models. This framework can, thus, be used for reliability prediction from a climatic point-of-view. The proposed numerical approach is then tested...
Directory of Open Access Journals (Sweden)
Sérgio Roberto da Silva
2016-06-01
Full Text Available Colombia has been one of the first countries to introduce electronic billing process on a voluntary basis, from a traditional to a digital version. In this context, the article analyzes the electronic billing process implemented in Colombia and the advantages. Methodological research is applied, qualitative, descriptive and documentary; where the regulatory framework and the conceptualization of the model is identified; the process of adoption of electronic billing is analyzed, and finally the advantages and disadvantages of its implementation is analyzed. The findings indicate that the model applied in Colombia to issue an electronic billing in sending and receiving process, is not complex, but it requires a small adequate infrastructure and trained personnel to reach all sectors, especially the micro and business which is the largest business network in the country.
Multiscale approach to the electronic structure of doped semiconductor surfaces
Sinai, Ofer; Hofmann, Oliver T.; Rinke, Patrick; Scheffler, Matthias; Heimel, Georg; Kronik, Leeor
2015-02-01
The inclusion of the global effects of semiconductor doping poses a unique challenge for first-principles simulations, because the typically low concentration of dopants renders an explicit treatment intractable. Furthermore, the width of the space-charge region (SCR) at charged surfaces often exceeds realistic supercell dimensions. Here, we present a multiscale technique that fully addresses these difficulties. It is based on the introduction of a charged sheet, mimicking the SCR-related field, along with free charge which mimics the bulk charge reservoir, such that the system is neutral overall. These augment a slab comprising "pseudoatoms" possessing a fractional nuclear charge matching the bulk doping concentration. Self-consistency is reached by imposing charge conservation and Fermi level equilibration between the bulk, treated semiclassically, and the electronic states of the slab, which are treated quantum-mechanically. The method, called CREST—the charge-reservoir electrostatic sheet technique—can be used with standard electronic structure codes. We validate CREST using a simple tight-binding model, which allows for comparison of its results with calculations encompassing the full SCR explicitly. Specifically, we show that CREST successfully predicts scenarios spanning the range from no to full Fermi level pinning. We then employ it with density functional theory, obtaining insight into the doping dependence of the electronic structures of the metallic "clean-cleaved" Si(111) surface and its semiconducting (2 ×1 ) reconstructions.
A graphical approach to analogue behavioural modelling
Moser, Vincent; Nussbaum, Pascal; Amann, Hans-Peter; Astier, Luc; Pellandini, Fausto
2007-01-01
In order to master the growing complexity of analogue electronic systems, modelling and simulation of analogue hardware at various levels is absolutely necessary. This paper presents an original modelling method based on the graphical description of analogue electronic functional blocks. This method is intended to be automated and integrated into a design framework: specialists create behavioural models of existing functional blocks, that can then be used through high-level selection and spec...
Access Control Model for Sharing Composite Electronic Health Records
Jin, Jing; Ahn, Gail-Joon; Covington, Michael J.; Zhang, Xinwen
The adoption of electronically formatted medical records, so called Electronic Health Records (EHRs), has become extremely important in healthcare systems to enable the exchange of medical information among stakeholders. An EHR generally consists of data with different types and sensitivity degrees which must be selectively shared based on the need-to-know principle. Security mechanisms are required to guarantee that only authorized users have access to specific portions of such critical record for legitimate purposes. In this paper, we propose a novel approach for modelling access control scheme for composite EHRs. Our model formulates the semantics and structural composition of an EHR document, from which we introduce a notion of authorized zones of the composite EHR at different granularity levels, taking into consideration of several important criteria such as data types, intended purposes and information sensitivities.
A cloud-based approach for interoperable electronic health records (EHRs).
Bahga, Arshdeep; Madisetti, Vijay K
2013-09-01
We present a cloud-based approach for the design of interoperable electronic health record (EHR) systems. Cloud computing environments provide several benefits to all the stakeholders in the healthcare ecosystem (patients, providers, payers, etc.). Lack of data interoperability standards and solutions has been a major obstacle in the exchange of healthcare data between different stakeholders. We propose an EHR system - cloud health information systems technology architecture (CHISTAR) that achieves semantic interoperability through the use of a generic design methodology which uses a reference model that defines a general purpose set of data structures and an archetype model that defines the clinical data attributes. CHISTAR application components are designed using the cloud component model approach that comprises of loosely coupled components that communicate asynchronously. In this paper, we describe the high-level design of CHISTAR and the approaches for semantic interoperability, data integration, and security.
Quantum Ising model coupled with conducting electrons
Energy Technology Data Exchange (ETDEWEB)
Yamashita, Yasufumi; Yonemitsu, Kenji [Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585 (Japan); Graduate University for Advanced studies, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585 (Japan)
2005-01-01
The effect of photo-doping on the quantum paraelectric SrTiO{sub 3} is studied by using the one-dimensional quantum Ising model, where the Ising spin describes the effective lattice polarization of an optical phonon. Two types of electron-phonon couplings are introduced through the modulation of transfer integral via lattice deformations. After the exact diagonalization and the perturbation studies, we find that photo-induced low-density carriers can drastically alter quantum fluctuations when the system locates near the quantum critical point between the quantum para- and ferro-electric phases.
Quantum Ising model coupled with conducting electrons
Yamashita, Yasufumi; Yonemitsu, Kenji
2005-01-01
The effect of photo-doping on the quantum paraelectric SrTiO3 is studied by using the one-dimensional quantum Ising model, where the Ising spin describes the effective lattice polarization of an optical phonon. Two types of electron-phonon couplings are introduced through the modulation of transfer integral via lattice deformations. After the exact diagonalization and the perturbation studies, we find that photo-induced low-density carriers can drastically alter quantum fluctuations when the system locates near the quantum critical point between the quantum para- and ferro-electric phases.
The internet of products an approach to establishing total transparency in electronic markets
Neumann, Robert
2012-01-01
?This study approaches the difficult problem of providing Internet users with a completely transparent view on electronic markets from a product information accessibility point of view. Robert Neumann analyzes economic, ecological, and societal gains of openly accessible product information in the form of theoretical models. Though many aspects of very different research disciplines have to be investigated to gain a holistic view on the Internet of Products, this thesis reduces the range of involved research topics to product information discoverability related questions.
Validation of Modeling Flow Approaching Navigation Locks
2013-08-01
instrumentation, direction vernier . ........................................................................ 8 Figure 11. Plan A lock approach, upstream approach...13-9 8 Figure 9. Tools and instrumentation, bracket attached to rail. Figure 10. Tools and instrumentation, direction vernier . Numerical model
A relativistic model of electron cyclotron current drive efficiency in tokamak plasmas
Lin-Liu Y.R.; Hu Y.J.; Hu Y.M.
2012-01-01
A fully relativistic model of electron cyclotron current drive (ECCD) efficiency based on the adjoint function techniques is considered. Numerical calculations of the current drive efficiency in a tokamak by using the variational approach are performed. A fully relativistic extension of the variational principle with the modified basis functions for the Spitzer function with momentum conservation in the electron-electron collision is described in general tokamak geometry. The model developed ...
DFPT approach to the temperature dependence of electronic band energies
Boulanger, Paul; Cote, Michel; Gonze, Xavier
2010-03-01
The energy bands of semiconductors exhibit significant shifts and broadening with temperature at constant volume. This is an effect of the direct renormalization of band energies due to electron-phonon interactions. In search of an efficient linear response DFT approach to this effect, beyond semi-empirical approximation or frozen- phonon DFT, we have implemented formulas derived by Allen and Heine [J. Phys. C 9, 2305 (1976)] inside the ABINIT package. We have found that such formulas need a great number of bands, O(1000), to properly converge the thermal corrections of deep potential well atoms, i.e. elements of the first row. This leads to heavy computational costs even for simple systems like diamond. The DFPT formalism can be used to circumvent entirely the need for conduction bands by computing the first-order wave-functions using the self-consistent Sternheimer equation. We will compare the results of both formalism demonstrating that the DFPT approach reproduces the correct converged results of the formulas of Allen and Heine.
Model Mapping Approach Based on Ontology Semantics
Directory of Open Access Journals (Sweden)
Jinkui Hou
2013-09-01
Full Text Available The mapping relations between different models are the foundation for model transformation in model-driven software development. On the basis of ontology semantics, model mappings between different levels are classified by using structural semantics of modeling languages. The general definition process for mapping relations is explored, and the principles of structure mapping are proposed subsequently. The approach is further illustrated by the mapping relations from class model of object oriented modeling language to the C programming codes. The application research shows that the approach provides a theoretical guidance for the realization of model mapping, and thus can make an effective support to model-driven software development
Model of electron pairs in electron-doped cuprates
Singh, R. J.; Khan, Shakeel
2016-07-01
In the order parameter of hole-doped cuprate superconductors in the pseudogap phase, two holes enter the order parameter from opposite sides and pass through various CuO2 cells jumping from one O2- to the other under the influence of magnetic field offered by the Cu2+ ions in that CuO2 cell and thus forming hole pairs. In the pseudogap phase of electron-doped cuprates, two electrons enter the order parameter at Cu2+ sites from opposite ends and pass from one Cu2+ site to the diagonally opposite Cu2+ site. Following this type of path, they are subjected to high magnetic fields from various Cu2+ ions in that cell. They do not travel from one Cu2+ site to the other along straight path but by helical path. As they pass through the diagonal, they face high to low to very high magnetic field. Therefore, frequency of helical motion and pitch goes on changing with the magnetic field. Just before reaching the Cu2+ ions at the exit points of all the cells, the pitch of the helical motion is enormously decreased and thus charge density at these sites is increased. So the velocity of electrons along the diagonal path is decreased. Consequently, transition temperature of electron-doped cuprates becomes less than that of hole-doped cuprates. Symmetry of the order parameter of the electron-doped cuprates has been found to be of 3dx2-y2 + iS type. It has been inferred that internal magnetic field inside the order parameter reconstructs the Fermi surface, which is requisite for superconductivity to take place. Electron pairs formed in the pseudogap phase are the precursors of superconducting order parameter when cooled below Tc.
Continuous Molecular Fields Approach Applied to Structure-Activity Modeling
Baskin, Igor I
2013-01-01
The Method of Continuous Molecular Fields is a universal approach to predict various properties of chemical compounds, in which molecules are represented by means of continuous fields (such as electrostatic, steric, electron density functions, etc). The essence of the proposed approach consists in performing statistical analysis of functional molecular data by means of joint application of kernel machine learning methods and special kernels which compare molecules by computing overlap integrals of their molecular fields. This approach is an alternative to traditional methods of building 3D structure-activity and structure-property models based on the use of fixed sets of molecular descriptors. The methodology of the approach is described in this chapter, followed by its application to building regression 3D-QSAR models and conducting virtual screening based on one-class classification models. The main directions of the further development of this approach are outlined at the end of the chapter.
Power electronic converters modeling and control with case studies
Bacha, Seddik; Bratcu, Antoneta Iuliana
2014-01-01
Modern power electronic converters are involved in a very broad spectrum of applications: switched-mode power supplies, electrical-machine-motion-control, active power filters, distributed power generation, flexible AC transmission systems, renewable energy conversion systems and vehicular technology, among them. Power Electronics Converters Modeling and Control teaches the reader how to analyze and model the behavior of converters and so to improve their design and control. Dealing with a set of confirmed algorithms specifically developed for use with power converters, this text is in two parts: models and control methods. The first is a detailed exposition of the most usual power converter models: · switched and averaged models; · small/large-signal models; and · time/frequency models. The second focuses on three groups of control methods: · linear control approaches normally associated with power converters; · resonant controllers b...
Shaping the Electronic Library--The UW-Madison Approach.
Dean, Charles W., Ed.; Frazier, Ken; Pope, Nolan F.; Gorman, Peter C.; Dentinger, Sue; Boston, Jeanne; Phillips, Hugh; Daggett, Steven C.; Lundquist, Mitch; McClung, Mark; Riley, Curran; Allan, Craig; Waugh, David
1998-01-01
This special theme section describes the University of Wisconsin-Madison's experience building its Electronic Library. Highlights include integrating resources and services; the administrative framework; the public electronic library, including electronic publishing capability and access to World Wide Web-based and other electronic resources;…
Protein folding: the optically induced electronic excitations model
Energy Technology Data Exchange (ETDEWEB)
Jeknic-Dugic, J [Department of Physics, Faculty of Science, Nis (Serbia)], E-mail: jjeknic@pmf.ni.ac.yu
2009-07-15
The large-molecules conformational transitions problem (the 'protein folding problem') is an open issue of vivid current science research work of fundamental importance for a number of modern science disciplines as well as for nanotechnology. Here, we elaborate the recently proposed quantum-decoherence-based approach to the issue. First, we emphasize a need for detecting the elementary quantum mechanical processes (whose combinations may give a proper description of the realistic experimental situations) and then we design such a model. As distinct from the standard approach that deals with the conformation system, we investigate the optically induced transitions in the molecule electrons system that, in effect, may give rise to a conformation change in the molecule. Our conclusion is that such a model may describe the comparatively slow conformational transitions.
Rinkevicius, Zilvinas; Murugan, N Arul; Kongsted, Jacob; Aidas, Kestutis; Steindal, Arnfinn Hykkerud; Agren, Hans
2011-04-21
A general density functional theory/molecular mechanics approach for computation of electronic g-tensors of solvated molecules is presented. We apply the theory to the commonly studied di-tert-butyl nitroxide molecule, the simplest model compound for nitroxide spin labels, and explore the role of an aqueous environment and of various approximations for its treatment. It is found that successive improvements of the solvent shift of the g-tensor are obtained by going from the polarizable continuum model to discrete solvent models of various levels of sophistication. The study shows that an accurate parametrization of the electrostatic potential and polarizability of the solvent molecules in terms of distributed multipole expansions and anisotropic polarizabilities to a large degree relieves the need to explicitly include water molecules in the quantum region, which is the common case in density functional/continuum model approaches. It is also shown that the local dynamics of the solvent around the solute significantly influences the electronic g-tensor and should be included in benchmarking of exchange-correlation functionals for evaluation of solvent shifts of g-tensors. These findings can have important ramifications for the use of advanced hybrid density functional theory/molecular mechanics approaches for modeling spin labels in solvents, proteins, and membrane environments.
Learning Action Models: Qualitative Approach
Bolander, T.; Gierasimczuk, N.; van der Hoek, W.; Holliday, W.H.; Wang, W.-F.
2015-01-01
In dynamic epistemic logic, actions are described using action models. In this paper we introduce a framework for studying learnability of action models from observations. We present first results concerning propositional action models. First we check two basic learnability criteria: finite
Learning Actions Models: Qualitative Approach
DEFF Research Database (Denmark)
Bolander, Thomas; Gierasimczuk, Nina
2015-01-01
—they are identifiable in the limit.We then move on to a particular learning method, which proceeds via restriction of a space of events within a learning-specific action model. This way of learning closely resembles the well-known update method from dynamic epistemic logic. We introduce several different learning......In dynamic epistemic logic, actions are described using action models. In this paper we introduce a framework for studying learnability of action models from observations. We present first results concerning propositional action models. First we check two basic learnability criteria: finite...... identifiability (conclusively inferring the appropriate action model in finite time) and identifiability in the limit (inconclusive convergence to the right action model). We show that deterministic actions are finitely identifiable, while non-deterministic actions require more learning power...
Geometrical approach to fluid models
Kuvshinov, B. N.; Schep, T. J.
1997-01-01
Differential geometry based upon the Cartan calculus of differential forms is applied to investigate invariant properties of equations that describe the motion of continuous media. The main feature of this approach is that physical quantities are treated as geometrical objects. The geometrical
Geometrical approach to fluid models
Kuvshinov, B. N.; Schep, T. J.
1997-01-01
Differential geometry based upon the Cartan calculus of differential forms is applied to investigate invariant properties of equations that describe the motion of continuous media. The main feature of this approach is that physical quantities are treated as geometrical objects. The geometrical notio
Model based feature fusion approach
Schwering, P.B.W.
2001-01-01
In recent years different sensor data fusion approaches have been analyzed and evaluated in the field of mine detection. In various studies comparisons have been made between different techniques. Although claims can be made for advantages for using certain techniques, until now there has been no si
Real-Time Robust Adaptive Modeling and Scheduling for an Electronic Commerce Server
Du, Bing; Ruan, Chun
With the increasing importance and pervasiveness of Internet services, it is becoming a challenge for the proliferation of electronic commerce services to provide performance guarantees under extreme overload. This paper describes a real-time optimization modeling and scheduling approach for performance guarantee of electronic commerce servers. We show that an electronic commerce server may be simulated as a multi-tank system. A robust adaptive server model is subject to unknown additive load disturbances and uncertain model matching. Overload control techniques are based on adaptive admission control to achieve timing guarantees. We evaluate the performance of the model using a complex simulation that is subjected to varying model parameters and massive overload.
Characterization and Modeling of Power Electronics Device
Directory of Open Access Journals (Sweden)
Tandjaoui Mohammed Nasser
2014-10-01
Full Text Available During the three decades spent, the advances of high voltage/current semiconductor technology directly affect the power electronics converter technology and its progress. The developments of power semiconductors led successively to the appearance of the elements such as the Thyristors, and become commercially available. The various semiconductor devices can be classified into the way they can be controlled, uncontrolled category such as the Diode when it’s on or off state is controlled by the power circuit, and second category is the fully controlled such as the Metal Oxide Semiconductor Field Effect Transistor (MOSFET, and this category can be included a new hybrid devices such as the Insulated Gate Bipolar Transistor (IGBT, and the Gate Turn-off Thyristor (GTO. This paper describes the characteristics and modeling of several types of power semiconductor devices such as MOSFET, IGBT and GTO.
Global energy modeling - A biophysical approach
Energy Technology Data Exchange (ETDEWEB)
Dale, Michael
2010-09-15
This paper contrasts the standard economic approach to energy modelling with energy models using a biophysical approach. Neither of these approaches includes changing energy-returns-on-investment (EROI) due to declining resource quality or the capital intensive nature of renewable energy sources. Both of these factors will become increasingly important in the future. An extension to the biophysical approach is outlined which encompasses a dynamic EROI function that explicitly incorporates technological learning. The model is used to explore several scenarios of long-term future energy supply especially concerning the global transition to renewable energy sources in the quest for a sustainable energy system.
A POMDP approach to Affective Dialogue Modeling
Bui Huu Trung, B.H.T.; Poel, Mannes; Nijholt, Antinus; Zwiers, Jakob; Keller, E.; Marinaro, M.; Bratanic, M.
2007-01-01
We propose a novel approach to developing a dialogue model that is able to take into account some aspects of the user's affective state and to act appropriately. Our dialogue model uses a Partially Observable Markov Decision Process approach with observations composed of the observed user's
The chronic diseases modelling approach
Hoogenveen RT; Hollander AEM de; Genugten MLL van; CCM
1998-01-01
A mathematical model structure is described that can be used to simulate the changes of the Dutch public health state over time. The model is based on the concept of demographic and epidemiologic processes (events) and is mathematically based on the lifetable method. The population is divided over s
Electron scattering disintegration processes on light nuclei in covariant approach
Kuznietsov, P. E.; Kasatkin, Yu. A.; Klepikov, V. F.
2016-07-01
We provide general analysis of electro-break up process of compound scalar system. We use covariant approach with conserved EM current, which gives the ability to include strong interaction into QED. Therefore, we receive the ability to describe disintegration processes on nonlocal matter fields applying standard Feynman rules of QED. Inclusion of phase exponent into wave function receives a physical sense while we deal with the dominance of strong interaction in the process. We apply Green's function (GF) formalism to describe disintegration processes. Generalized gauge invariant electro-break up process amplitude is considered. One is a sum of traditional pole series and the regular part. We explore the deposits of regular part of amplitude, and its physical sense. A transition from virtual to real photon considered in photon point limit. The general analysis for electro-break up process of component scalar system is given. Precisely conserved nuclear electromagnetic currents at arbitrary square of transited momentum are received. The only undefined quantity in theory is vertex function. Therefore, we have the opportunity to describe electron scattering processes taking into account minimal necessary set of parameters.
Electron scattering disintegration processes on light nuclei in covariant approach
Directory of Open Access Journals (Sweden)
Kuznietsov P.E.
2016-01-01
Full Text Available We provide general analysis of electro-break up process of compound scalar system. We use covariant approach with conserved EM current, which gives the ability to include strong interaction into QED. Therefore, we receive the ability to describe disintegration processes on nonlocal matter fields applying standard Feynman rules of QED. Inclusion of phase exponent into wave function receives a physical sense while we deal with the dominance of strong interaction in the process. We apply Green’s function (GF formalism to describe disintegration processes. Generalized gauge invariant electro-break up process amplitude is considered. One is a sum of traditional pole series and the regular part. We explore the deposits of regular part of amplitude, and its physical sense. A transition from virtual to real photon considered in photon point limit. The general analysis for electro-break up process of component scalar system is given. Precisely conserved nuclear electromagnetic currents at arbitrary square of transited momentum are received. The only undefined quantity in theory is vertex function. Therefore, we have the opportunity to describe electron scattering processes taking into account minimal necessary set of parameters.
A Model for an Electronic Information Marketplace
Directory of Open Access Journals (Sweden)
Wei Ge
2005-11-01
Full Text Available As the information content on the Internet increases, the task of locating desired information and assessing its quality becomes increasingly difficult. This development causes users to be more willing to pay for information that is focused on specific issues, verifiable, and available upon request. Thus, the nature of the Internet opens up the opportunity for information trading. In this context, the Internet cannot only be used to close the transaction, but also to deliver the product - desired information - to the user. Early attempts to implement such business models have fallen short of expectations. In this paper, we discuss the limitations of such practices and present a modified business model for information trading, which uses a reverse auction approach together with a multiple-buyer price discovery process
Winge, David O.; Franckie, Martin; Verozzi, Claudio; Wacker, Andreas; Pereira, Mauro F.
2016-10-01
Regardless of all the success of Mid Infrared Quantum Cascade Lasers (QCLs), they still do not operate at room temperature in the THz range. The main temperature degrading mechanism for THz QCLs is not known in time of writing this abstract and it is still a topic of debate by the community [S. Khanal et al, J. Opt. 16 094001, 2014]. This is a challenge to theory and it is crucial to treat all possible scattering channels with the same mathematical footing. A summary of different methods for simulating these structures is found in [C. Jirauschek et al, Appl. Phys. Rev. 1 011307, 2014]. In this work we include and study the effects of electron-electron scattering via the Single Plasmon Pole Approximation (SPPA). In this approximation we capture both the static limit as well as dynamic effects. This gives an energy dependent (non-local in time) interaction beyond the Hartree-Fock approximation. This has been studied in a similar model with promising results [T. Schmielau and M.F. Pereira, Appl. Phys. Lett. 95 231111, 2009], and with this work we want to adapt the idea into the model described in Ref. [A. Wacker et a, IEEE Journal of Sel. Top. in Quantum Electron.,19 1200611, 2013]. We start by summarizing the theory underlying the SPPA and we show how it is implemented in the context of our formalism, by showing good agreement with the results for a four well quantum cascade laser [M. Amanti et al, New J. Phys. 11 125022, 2009].
Learning Actions Models: Qualitative Approach
DEFF Research Database (Denmark)
Bolander, Thomas; Gierasimczuk, Nina
2015-01-01
identifiability (conclusively inferring the appropriate action model in finite time) and identifiability in the limit (inconclusive convergence to the right action model). We show that deterministic actions are finitely identifiable, while non-deterministic actions require more learning power......—they are identifiable in the limit.We then move on to a particular learning method, which proceeds via restriction of a space of events within a learning-specific action model. This way of learning closely resembles the well-known update method from dynamic epistemic logic. We introduce several different learning...
Rigorous bounds on the free energy of electron-phonon models
Raedt, Hans De; Michielsen, Kristel
1997-01-01
We present a collection of rigorous upper and lower bounds to the free energy of electron-phonon models with linear electron-phonon interaction. These bounds are used to compare different variational approaches. It is shown rigorously that the ground states corresponding to the sharpest bounds do no
A Unified Approach to Modeling and Programming
DEFF Research Database (Denmark)
Madsen, Ole Lehrmann; Møller-Pedersen, Birger
2010-01-01
of this paper is to go back to the future and get inspiration from SIMULA and propose a unied approach. In addition to reintroducing the contributions of SIMULA and the Scandinavian approach to object-oriented programming, we do this by discussing a number of issues in modeling and programming and argue3 why we......SIMULA was a language for modeling and programming and provided a unied approach to modeling and programming in contrast to methodologies based on structured analysis and design. The current development seems to be going in the direction of separation of modeling and programming. The goal...
A Model for Teaching Electronic Commerce Students
Directory of Open Access Journals (Sweden)
Howard C. Woodard
2002-10-01
Full Text Available The teaching of information technology in an ever-changing world at universities presents a challenge. Are courses taught as concepts, while ignoring hands-on courses, leaving the hands-on classes to the technical colleges or trade schools? Does this produce the best employees for industry or give students the knowledge and skills necessary to function in a high-tech world? At GeorgiaCollege & StateUniversity (GC&SU a model was developed that combines both concepts and practical hands-on skill to meet this challenge. Using this model, a program was developed that consists of classroom lecture of concepts as well as practical hands-on exercises for mastering the knowledge and developing the skills necessary to succeed in the high-tech world of electronic commerce. The students become productive day one of a new job assignment. This solves the problem of students having the "book knowledge" but not knowing how to apply what has been learned.
Progress on Analytical Modeling of Coherent Electron Cooling
Energy Technology Data Exchange (ETDEWEB)
Wang, G.; Blaskiewicz, M.; Litvinenko, V.; Webb, S.
2010-05-23
We report recent progresses on analytical studies of Coherent Electron Cooling. The phase space electron beam distribution obtained from the 1D FEL amplifier is applied to an infinite electron plasma model and the electron density evolution inside the kicker is derived. We also investigate the velocity modulation in the modulator and obtain a closed form solution for the current density evolution for infinite homogeneous electron plasma.
Reliable modeling of the electronic spectra of realistic uranium complexes
Tecmer, Paweł; Govind, Niranjan; Kowalski, Karol; de Jong, Wibe A.; Visscher, Lucas
2013-07-01
We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2]2+ and [UO2]+ model systems as well as the larger UVIO2(saldien) complex. In addition, the triples contribution within the EOMCCSDT and CR-EOMCCSD(T) (completely renormalized EOMCCSD with non-iterative triples) approaches for the [UO2]2+ and [UO2]+ systems as well as the active-space variant of the CR-EOMCCSD(T) method—CR-EOMCCSd(t)—for the UVIO2(saldien) molecule are investigated. The coupled cluster data were employed as benchmark to choose the "best" appropriate exchange-correlation functional for subsequent time-dependent density functional (TD-DFT) studies on the transition energies for closed-shell species. Furthermore, the influence of the saldien ligands on the electronic structure and excitation energies of the [UO2]+ molecule is discussed. The electronic excitations as well as their oscillator dipole strengths modeled with TD-DFT approach using the CAM-B3LYP exchange-correlation functional for the [UVO2(saldien)]- with explicit inclusion of two dimethyl sulfoxide molecules are in good agreement with the experimental data of Takao et al. [Inorg. Chem. 49, 2349 (2010), 10.1021/ic902225f].
Theory and modeling of electron fishbones
Vlad, G.; Fusco, V.; Briguglio, S.; Fogaccia, G.; Zonca, F.; Wang, X.
2016-10-01
Internal kink instabilities exhibiting fishbone like behavior have been observed in a variety of experiments where a high energy electron population, generated by strong auxiliary heating and/or current drive systems, was present. After briefly reviewing the experimental evidences of energetic electrons driven fishbones, and the main results of linear and nonlinear theory of electron fishbones, the results of global, self-consistent, nonlinear hybrid MHD-Gyrokinetic simulations will be presented. To this purpose, the extended/hybrid MHD-Gyrokinetic code XHMGC will be used. Linear dynamics analysis will enlighten the effect of considering kinetic thermal ion compressibility and diamagnetic response, and kinetic thermal electrons compressibility, in addition to the energetic electron contribution. Nonlinear saturation and energetic electron transport will also be addressed, making extensive use of Hamiltonian mapping techniques, discussing both centrally peaked and off-axis peaked energetic electron profiles. It will be shown that centrally peaked energetic electron profiles are characterized by resonant excitation and nonlinear response of deeply trapped energetic electrons. On the other side, off-axis peaked energetic electron profiles are characterized by resonant excitation and nonlinear response of barely circulating energetic electrons which experience toroidal precession reversal of their motion.
Electron-electron correlations in square-well quantum dots: direct energy minimization approach.
Goto, Hidekazu; Hirose, Kikuji
2011-04-01
Electron-electron correlations in two-dimensional square-well quantum dots are investigated using the direct energy minimization scheme. Searches for groundstate charges and spin configurations are performed with varying the sizes of dots and the number of electrons. For a two-electron system, a standout difference between the configurations with and without counting correlation energy is demonstrated. The emergence and melting of Wigner-molecule-like structures arising from the interplay between the kinetic energy and Coulombic interaction energy are described. Electron-electron correlation energies and addition energy spectra are calculated, and special electron numbers related to peculiar effects of the square well are extracted.
Multidisciplinary Modelling Tools for Power Electronic Circuits:with Focus on High Power Modules
Bahman, Amir Sajjad
2015-01-01
This thesis presents multidisciplinary modelling techniques in a Design For Reliability (DFR) approach for power electronic circuits. With increasing penetration of renewable energy systems, the demand for reliable power conversion systems is becoming critical. Since a large part of electricity is processed through power electronics, highly efficient, sustainable, reliable and cost-effective power electronic devices are needed. Reliability of a product is defined as the ability to perform wit...
Representing electrons a biographical approach to theoretical entities
Arabatzis, Theodore
2006-01-01
Both a history and a metahistory, Representing Electrons focuses on the development of various theoretical representations of electrons from the late 1890s to 1925 and the methodological problems associated with writing about unobservable scientific entities. Using the electron-or rather its representation-as a historical actor, Theodore Arabatzis illustrates the emergence and gradual consolidation of its representation in physics, its career throughout old quantum theory, and its appropriation and reinterpretation by chemists. As Arabatzis develops this novel biographical
Slow electron energy balance for hybrid models of direct-current glow discharges
Eliseev, S. I.; Bogdanov, E. A.; Kudryavtsev, A. A.
2017-09-01
In this paper, we present the formulation of slow electron energy balance for hybrid models of direct current (DC) glow discharge. Electrons originating from non-local ionization (secondary) contribute significantly to the energy balance of slow electrons. An approach towards calculating effective energy brought by a secondary electron to the group of slow electrons by means of Coulomb collisions is suggested. The value of effective energy shows a considerable dependence on external parameters of a discharge, such as gas pressure, type, and geometric parameters. The slow electron energy balance was implemented into a simple hybrid model that uses analytical formulation for the description of non-local ionization by fast electrons. Simulations of short (without positive column) DC glow discharge in argon are carried out for a range of gas pressures. Comparison with experimental data showed generally good agreement in terms of current-voltage characteristics, electron density, and electron temperature. Simulations also capture the trend of increasing electron density with decreasing pressure observed in the experiment. Analysis shows that for considered conditions, the product of maximum electron density ne and electron temperature Te in negative glow is independent of gas pressure and depends on the gas type, cathode material, and discharge current. Decreasing gas pressure reduces the heating rate of slow electrons during Coulomb collisions with secondary electrons, which leads to lower values of Te and, in turn, higher maximum ne.
Szekeres models: a covariant approach
Apostolopoulos, Pantelis S
2016-01-01
We exploit the 1+1+2 formalism to covariantly describe the inhomogeneous and anisotropic Szekeres models. It is shown that an \\emph{average scale length} can be defined \\emph{covariantly} which satisfies a 2d equation of motion driven from the \\emph{effective gravitational mass} (EGM) contained in the dust cloud. The contributions to the EGM are encoded to the energy density of the dust fluid and the free gravitational field $E_{ab}$. In addition the notions of the Apparent and Absolute Apparent Horizons are briefly discussed and we give an alternative gauge-invariant form to define them in terms of the kinematical variables of the spacelike congruences. We argue that the proposed program can be used in order to express the Sachs optical equations in a covariant form and analyze the confrontation of a spatially inhomogeneous irrotational overdense fluid model with the observational data.
Matrix Model Approach to Cosmology
Chaney, A; Stern, A
2015-01-01
We perform a systematic search for rotationally invariant cosmological solutions to matrix models, or more specifically the bosonic sector of Lorentzian IKKT-type matrix models, in dimensions $d$ less than ten, specifically $d=3$ and $d=5$. After taking a continuum (or commutative) limit they yield $d-1$ dimensional space-time surfaces, with an attached Poisson structure, which can be associated with closed, open or static cosmologies. For $d=3$, we obtain recursion relations from which it is possible to generate rotationally invariant matrix solutions which yield open universes in the continuum limit. Specific examples of matrix solutions have also been found which are associated with closed and static two-dimensional space-times in the continuum limit. The solutions provide for a matrix resolution of cosmological singularities. The commutative limit reveals other desirable features, such as a solution describing a smooth transition from an initial inflation to a noninflationary era. Many of the $d=3$ soluti...
A new approach to adaptive data models
Directory of Open Access Journals (Sweden)
Ion LUNGU
2016-12-01
Full Text Available Over the last decade, there has been a substantial increase in the volume and complexity of data we collect, store and process. We are now aware of the increasing demand for real time data processing in every continuous business process that evolves within the organization. We witness a shift from a traditional static data approach to a more adaptive model approach. This article aims to extend understanding in the field of data models used in information systems by examining how an adaptive data model approach for managing business processes can help organizations accommodate on the fly and build dynamic capabilities to react in a dynamic environment.
Modeling software behavior a craftsman's approach
Jorgensen, Paul C
2009-01-01
A common problem with most texts on requirements specifications is that they emphasize structural models to the near exclusion of behavioral models-focusing on what the software is, rather than what it does. If they do cover behavioral models, the coverage is brief and usually focused on a single model. Modeling Software Behavior: A Craftsman's Approach provides detailed treatment of various models of software behavior that support early analysis, comprehension, and model-based testing. Based on the popular and continually evolving course on requirements specification models taught by the auth
Two state electron model for geminate recombination of electron-ion pairs in liquid isooctane
Energy Technology Data Exchange (ETDEWEB)
Lukin, L.V., E-mail: lukin@binep.ac.ru [Institute of Energy Problems of Chemical Physics (Branch), Russian Academy of Sciences, Chernogolovka, P.O. Box 56, Moscow oblast 142432 (Russian Federation); Yakovlev, B.S. [Institute of Energy Problems of Chemical Physics (Branch), Russian Academy of Sciences, Chernogolovka, P.O. Box 56, Moscow oblast 142432 (Russian Federation)
2011-04-28
Graphical abstract: M + n . h{nu} {yields} mobile electron {yields} trapped electron {yields} free charges. Research highlights: {yields} Electrons produced by ionization of liquid alkanes are trapped near positive ions. {yields} The recombination kinetics was expressed in terms of a trapped electron life time. {yields} Transient absorption after the ionizing pulse was analyzed for liquid isooctane. {yields} The life time of trapped electrons was found. - Abstract: Recombination kinetics of geminate electron-ion pairs is considered in the framework of the two state model for electron transport in liquid hydrocarbons. It is shown that the model well reproduces recent experimental data on the subpicosecond geminate recombination obtained in liquid isooctane. The life time of electrons in a localized state in isooctane is estimated to lie in the range between 0.14 ps and 0.57 ps at room temperature.
Current approaches to gene regulatory network modelling
Directory of Open Access Journals (Sweden)
Brazma Alvis
2007-09-01
Full Text Available Abstract Many different approaches have been developed to model and simulate gene regulatory networks. We proposed the following categories for gene regulatory network models: network parts lists, network topology models, network control logic models, and dynamic models. Here we will describe some examples for each of these categories. We will study the topology of gene regulatory networks in yeast in more detail, comparing a direct network derived from transcription factor binding data and an indirect network derived from genome-wide expression data in mutants. Regarding the network dynamics we briefly describe discrete and continuous approaches to network modelling, then describe a hybrid model called Finite State Linear Model and demonstrate that some simple network dynamics can be simulated in this model.
Model Oriented Approach for Industrial Software Development
Directory of Open Access Journals (Sweden)
P. D. Drobintsev
2015-01-01
Full Text Available The article considers the specifics of a model oriented approach to software development based on the usage of Model Driven Architecture (MDA, Model Driven Software Development (MDSD and Model Driven Development (MDD technologies. Benefits of this approach usage in the software development industry are described. The main emphasis is put on the system design, automated code generation for large systems, verification, proof of system properties and reduction of bug density. Drawbacks of the approach are also considered. The approach proposed in the article is specific for industrial software systems development. These systems are characterized by different levels of abstraction, which is used on modeling and code development phases. The approach allows to detail the model to the level of the system code, at the same time store the verified model semantics and provide the checking of the whole detailed model. Steps of translating abstract data structures (including transactions, signals and their parameters into data structures used in detailed system implementation are presented. Also the grammar of a language for specifying rules of abstract model data structures transformation into real system detailed data structures is described. The results of applying the proposed method in the industrial technology are shown.The article is published in the authors’ wording.
Electron Crystallography Novel Approaches for Structure Determination of Nanosized Materials
Weirich, Thomas E; Zou, Xiaodong
2006-01-01
During the last decade we have been witness to several exciting achievements in electron crystallography. This includes structural and charge density studies on organic molecules complicated inorganic and metallic materials in the amorphous, nano-, meso- and quasi-crystalline state and also development of new software, tailor-made for the special needs of electron crystallography. Moreover, these developments have been accompanied by a now available new generation of computer controlled electron microscopes equipped with high-coherent field-emission sources, cryo-specimen holders, ultra-fast CCD cameras, imaging plates, energy filters and even correctors for electron optical distortions. Thus, a fast and semi-automatic data acquisition from small sample areas, similar to what we today know from imaging plates diffraction systems in X-ray crystallography, can be envisioned for the very near future. This progress clearly shows that the contribution of electron crystallography is quite unique, as it enables to r...
A multi objective geometric programming approach for electronic product pricing problem
Directory of Open Access Journals (Sweden)
Mohsen Fathollah Bayati
2011-07-01
Full Text Available Nowadays electronic commerce plays an important role in many business activities, operations, and transaction processing. The recent advances on e-businesses have created tremendous opportunities to increase profitability. This paper presents a multi-objective marketing planning model which simultaneously determines efficient marketing expenditure, service cost and product's selling price in two competitive markets. To solve the proposed model, we discuss a multi-objective geometric programming (GP approach based on compromise programming method. Since our proposed model is a signomial GP and global optimality is not guaranteed for the problem, we transform the model to posynomial form. Finally, the solution procedure is illustrated via a numerical example and a sensitivity analysis is presented.
Nishioka, Hirotaka; Ando, Koji
2011-05-28
By making use of an ab initio fragment-based electronic structure method, fragment molecular orbital-linear combination of MOs of the fragments (FMO-LCMO), developed by Tsuneyuki et al. [Chem. Phys. Lett. 476, 104 (2009)], we propose a novel approach to describe long-distance electron transfer (ET) in large system. The FMO-LCMO method produces one-electron Hamiltonian of whole system using the output of the FMO calculation with computational cost much lower than conventional all-electron calculations. Diagonalizing the FMO-LCMO Hamiltonian matrix, the molecular orbitals (MOs) of the whole system can be described by the LCMOs. In our approach, electronic coupling T(DA) of ET is calculated from the energy splitting of the frontier MOs of whole system or perturbation method in terms of the FMO-LCMO Hamiltonian matrix. Moreover, taking into account only the valence MOs of the fragments, we can considerably reduce computational cost to evaluate T(DA). Our approach was tested on four different kinds of model ET systems with non-covalent stacks of methane, non-covalent stacks of benzene, trans-alkanes, and alanine polypeptides as their bridge molecules, respectively. As a result, it reproduced reasonable T(DA) for all cases compared to the reference all-electron calculations. Furthermore, the tunneling pathway at fragment-based resolution was obtained from the tunneling current method with the FMO-LCMO Hamiltonian matrix.
A real-space stochastic density matrix approach for density functional electronic structure.
Beck, Thomas L
2015-12-21
The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.
Sun, Xiaoqiang; Cai, Yingfeng; Chen, Long; Liu, Yanling; Wang, Shaohua
2016-03-01
The electronic air suspension (EAS) system can improve ride comfort, fuel economy and handling safety of vehicles by adjusting vehicle height. This paper describes the development of a novel controller using the hybrid system approach to adjust the vehicle height (height control) and to regulate the roll and pitch angles of the vehicle body during the height adjustment process (posture control). The vehicle height adjustment system of EAS poses challenging hybrid control problems, since it features different discrete modes of operation, where each mode has an associated linear continuous-time dynamic. In this paper, we propose a novel approach to the modelling and controller design problem for the vehicle height adjustment system of EAS. The system model is described firstly in the hybrid system description language (HYSDEL) to obtain a mixed logical dynamical (MLD) hybrid model. For the resulting model, a hybrid model predictive controller is tuned to improve the vehicle height and posture tracking accuracy and to achieve the on-off statuses direct control of solenoid valves. The effectiveness and performance of the proposed approach are demonstrated by simulations and actual vehicle tests.
Distributed simulation a model driven engineering approach
Topçu, Okan; Oğuztüzün, Halit; Yilmaz, Levent
2016-01-01
Backed by substantive case studies, the novel approach to software engineering for distributed simulation outlined in this text demonstrates the potent synergies between model-driven techniques, simulation, intelligent agents, and computer systems development.
Geometry Modeling of an Electronic Expansion Valve Head
Institute of Scientific and Technical Information of China (English)
张川; 马善伟; 陈江平; 陈芝久; 陈文勇; 王健
2004-01-01
This paper proposed that the flow characteristic of electronic expansion valve should be adapted to the evaporator superheat gain to refrigerant flow rate under different working conditions. Two native methods of geometry modeling of electronic expansion valve head were introduced. By analysis of them, some shortcoming was detected and a universal modeling method of electronic expansion valve head was put forward. Through this model, the flow characteristic of EEV and the influence factors can be investigated more deeply.
The electronic-commerce-oriented virtual merchandise model
Fang, Xiaocui; Lu, Dongming
2004-03-01
Electronic commerce has been the trend of commerce activities. Providing with Virtual Reality interface, electronic commerce has better expressing capacity and interaction means. But most of the applications of virtual reality technology in EC, 3D model is only the appearance description of merchandises. There is almost no information concerned with commerce information and interaction information. This resulted in disjunction of virtual model and commerce information. So we present Electronic Commerce oriented Virtual Merchandise Model (ECVMM), which combined a model with commerce information, interaction information and figure information of virtual merchandise. ECVMM with abundant information provides better support to information obtainment and communication in electronic commerce.
Two state electron model for geminate recombination of electron-ion pairs in liquid isooctane
Lukin, L. V.; Yakovlev, B. S.
2011-04-01
Recombination kinetics of geminate electron-ion pairs is considered in the framework of the two state model for electron transport in liquid hydrocarbons. It is shown that the model well reproduces recent experimental data on the subpicosecond geminate recombination obtained in liquid isooctane. The life time of electrons in a localized state in isooctane is estimated to lie in the range between 0.14 ps and 0.57 ps at room temperature.
Accountability Analysis of Electronic Commerce Protocols by Finite Automaton Model
Institute of Scientific and Technical Information of China (English)
Xie Xiao-yao; Zhang Huan-guo
2004-01-01
The accountability of electronic commerce protocols is an important aspect to insures security of electronic transaction. This paper proposes to use Finite Automaton (FA) model as a new kind of framework to analyze the trans action protocols in the application of electronic commerce.
Many-body approach to electronic excitations concepts and applications
Bechstedt, Friedhelm
2015-01-01
The many-body-theoretical basis and applications of theoretical spectroscopy of condensed matter, e.g. crystals, nanosystems, and molecules are unified in one advanced text for readers from graduate students to active researchers in the field. The theory is developed from first principles including fully the electron-electron interaction and spin interactions. It is based on the many-body perturbation theory, a quantum-field-theoretical description, and Green's functions. The important expressions for ground states as well as electronic single-particle and pair excitations are explained. Based on single-particle and two-particle Green's functions, the Dyson and Bethe-Salpeter equations are derived. They are applied to calculate spectral and response functions. Important spectra are those which can be measured using photoemission/inverse photoemission, optical spectroscopy, and electron energy loss/inelastic X-ray spectroscopy. Important approximations are derived and discussed in the light of selected computa...
Monoenergetic electron parameters in a spheroid bubble model
Institute of Scientific and Technical Information of China (English)
H.Sattarian; Sh.Rahmatallahpur; T.Tohidi
2013-01-01
A reliable analytical expression for the potential of plasma waves with phase velocities near the speed of light is derived.The presented spheroid cavity model is more consistent than the previous spherical and ellipsoidal models and it explains the mono-energetic electron trajectory more accurately,especially at the relativistic region.The maximum energy of electrons is calculated and it is shown that the maximum energy of the spheroid model is less than that of the spherical model.The electron energy spectrum is also calculated and it is found that the energy distribution ratio of electrons △E/E for the spheroid model under the conditions reported here is half that of the spherical model and it is in good agreement with the experimental value in the same conditions.As a result,the quasi-mono-energetic electron output beam interacting with the laser plasma can be more appropriately described with this model.
Electron-Hole Counting Approach to Surface Atomic Structure
Chadi, D. J.
The observed reconstructions of III-V semiconductor surfaces are shown to be consistent with constraints imposed by a simple "electron-hole" counting rule proposed by Pashley. The rule ensures that the predicted surfaces are nonmetallic, nonpolar, and at least, metastable since the compensation of the "donor" electrons leaves no occupied states in the upper part of the band gap which can easily induce other reconstructions. Applications of the method to the problem of surface structure and passivation are examined.
Electronic states of doped semiconductors: A multiple scattering approach
Ghazali, A.; Serre, J.
1983-03-01
The electronic structure of doped (and compensated) semiconductors is studied by using the Klauder's best multiple-scattering approximation. Electron correlations are also included. It is shown that as the impurity concentration is decreased, the band tail gradually splits off from the main band giving an impurity band. The domains of existence of extended states and localized states have been recognized by analyzing the shape of spectral densities. Lastly, our results are confronted with various experiments.
Electronic transport through nanowires: a real-space finite-difference approach
Khomyakov, Petr
2006-01-01
Nanoelectronics is a fast developing ¯eld. Therefore understanding of the electronic transport at the nanoscale is currently of great interest. This thesis "Electronic transport through nanowires: a real-space ¯nite-difference approach" aims at a general theoretical treatment of coherent electronic
System Behavior Models: A Survey of Approaches
2016-06-01
Mandana Vaziri, and Frank Tip. 2007. “Finding Bugs Efficiently with a SAT Solver.” In European Software Engineering Conference and the ACM SIGSOFT...Van Gorp. 2005. “A Taxonomy of Model Transformation.” Electronic Notes in Theoretical Computer Science 152: 125–142. Miyazawa, Alvaro, and Ana
Modeling of electron-electron collisions for particle-in-cell simulations
Energy Technology Data Exchange (ETDEWEB)
Andrea, D. d'
2006-09-15
The modeling of the physics of pulsed plasma thrusters requires the numerical solution of the Boltzmann equation for rarefied plasma flows where continuum assumptions fail. To tackle this challenging task, a cooperation between several institutes has been formed with the goal to develop a hybrid code based on Particle-In-Cell and Direct Simulation Monte Carlo techniques. These development activities are bundled in the project ''Numerische Simulation und Auslegung eines instationaeren gepulsten magnetoplasmadynamischen Triebwerks fuer eine Mondsonde'' which is funded by the Landesstiftung Baden-Wuerttemberg within the subject area ''Modellierung und Simulation auf Hochleistungscomputern''. In the frame of this project, the IHM is in charge to develop suitable physical-mathematical and numerical models to include charged particle collisions into the simulation. which can significantly affect the Parameters of such plasma devices. The intention of the present report is to introduce the Fokker-Planck approach for electron-electron interaction in Standard charged particle simulations. where the impact Parameter is usually large resulting in a small deflection angle. The theoretical and applicative framework is discussed in detail paying particular attention to the Particle-In-Cell approach in velocity space. a new technique which allows the self-consistent computation of the friction and diffusion coefficients arising from the Fokker-Planck treatment of collisions. These velocity-dependent coefficients thernselves are responsible for the change in velocity of the simulation particles, which is determined by the numerical solution of a Langevin-type equation. Simulation results for typical numerical experiments computed with the new developed Fokker-Planck solver are presented. demonstrating the quality. property and reliability of the applied numerical methods. (orig.)
GENERAL APPROACHES TO OPEN ACCESS ELECTRONIC SYSTEMS USING IN SCIENTIFIC AND PEDAGOGICAL RESEARCHES
Directory of Open Access Journals (Sweden)
Tetiana L. Novytska
2016-01-01
Full Text Available In the article the electronic open access systems, which include digital libraries, electronic tables and analytical systems are considered. There is investigated the functionality of electronic systems of open access. Based on the analysis of scientific and educational research it is highlighted the main approaches to the use of digital library and general approaches to the use of electronic systems of open access. The types of searches that can be used by users of electronic libraries are investigated. There are presented the examples of scientometric and analytical systems as well as the main advantages of Google Scholar.
An Approach to Average Modeling and Simulation of Switch-Mode Systems
Abramovitz, A.
2011-01-01
This paper suggests a pedagogical approach to teaching the subject of average modeling of PWM switch-mode power electronics systems through simulation by general-purpose electronic circuit simulators. The paper discusses the derivation of PSPICE/ORCAD-compatible average models of the switch-mode power stages, their software implementation, and…
Modeling electron fractionalization with unconventional Fock spaces
Cobanera, Emilio
2017-08-01
It is shown that certain fractionally-charged quasiparticles can be modeled on D-dimensional lattices in terms of unconventional yet simple Fock algebras of creation and annihilation operators. These unconventional Fock algebras are derived from the usual fermionic algebra by taking roots (the square root, cubic root, etc) of the usual fermionic creation and annihilation operators. If the fermions carry non-Abelian charges, then this approach fractionalizes the Abelian charges only. In particular, the mth-root of a spinful fermion carries charge e/m and spin 1/2. Just like taking a root of a complex number, taking a root of a fermion yields a mildly non-unique result. As a consequence, there are several possible choices of quantum exchange statistics for fermion-root quasiparticles. These choices are tied to the dimensionality D=1,2,3,\\ldots of the lattice by basic physical considerations. One particular family of fermion-root quasiparticles is directly connected to the parafermion zero-energy modes expected to emerge in certain mesoscopic devices involving fractional quantum Hall states. Hence, as an application of potential mesoscopic interest, I investigate numerically the hybridization of Majorana and parafermion zero-energy edge modes caused by fractionalizing but charge-conserving tunneling.
VHDL Model of Electronic-Lock System
Directory of Open Access Journals (Sweden)
J. Noga
2000-04-01
Full Text Available The paper describes the design of an electronic-lock system which wascompleted as part of the Basic VHDL course in the Department of Controland Measurement Faculty of Electrical Engineering and Informatics,Technical University of Ostrava, Czech Republic in co-operation withthe Department if Electronic Engineering, University of Hull, GreatBritain in the frame of TEMPUS project no. S_JEP/09468-95.
Electron-lattice energy exchange in metal nanoparticles. Quantum-kinetic and classical approaches
Tomchuk, Petro; Bilotsky, Yevgen
2014-01-01
We obtained the electron-lattice energy transfer constant in metal nanoparticles (MN), in quantum-mechanical and classical approach using the deformation potential Bardeen-Shockley and found the changes of the electron-lattice energy exchange (due to the finite size MN) in the quantum kinetic approach caused by the discrete phonon spectrum. The condition when the discrete phonon spectrum could be observed via the electron-phonon energy exchange has been obtained. It was shown that the classic...
A Set Theoretical Approach to Maturity Models
DEFF Research Database (Denmark)
Lasrado, Lester; Vatrapu, Ravi; Andersen, Kim Normann
2016-01-01
Maturity Model research in IS has been criticized for the lack of theoretical grounding, methodological rigor, empirical validations, and ignorance of multiple and non-linear paths to maturity. To address these criticisms, this paper proposes a novel set-theoretical approach to maturity models ch...
The standard data model approach to patient record transfer.
Canfield, K; Silva, M; Petrucci, K
1994-01-01
This paper develops an approach to electronic data exchange of patient records from Ambulatory Encounter Systems (AESs). This approach assumes that the AES is based upon a standard data model. The data modeling standard used here is IDEFIX for Entity/Relationship (E/R) modeling. Each site that uses a relational database implementation of this standard data model (or a subset of it) can exchange very detailed patient data with other such sites using industry standard tools and without excessive programming efforts. This design is detailed below for a demonstration project between the research-oriented geriatric clinic at the Baltimore Veterans Affairs Medical Center (BVAMC) and the Laboratory for Healthcare Informatics (LHI) at the University of Maryland.
Real-space renormalization group approach to the Anderson model
Campbell, Eamonn
Many of the most interesting electronic behaviours currently being studied are associated with strong correlations. In addition, many of these materials are disordered either intrinsically or due to doping. Solving interacting systems exactly is extremely computationally expensive, and approximate techniques developed for strongly correlated systems are not easily adapted to include disorder. As a non-interacting disordered model, it makes sense to consider the Anderson model as a first step in developing an approximate method of solution to the interacting and disordered Anderson-Hubbard model. Our renormalization group (RG) approach is modeled on that proposed by Johri and Bhatt [23]. We found an error in their work which we have corrected in our procedure. After testing the execution of the RG, we benchmarked the density of states and inverse participation ratio results against exact diagonalization. Our approach is significantly faster than exact diagonalization and is most accurate in the limit of strong disorder.
Knothe Tate, Melissa L; Zeidler, Dirk; Pereira, André F; Hageman, Daniel; Garbowski, Tomasz; Mishra, Sanjay; Gardner, Lauren; Knothe, Ulf R
2016-07-01
This study combines novel multibeam electron microscopy with a geographical information system approach to create a first, seamless, navigable anatomic map of the human hip and its cellular inhabitants. Using spatial information acquired by localizing relevant map landmarks (e.g. cells, blood vessels), network modeling will enable disease epidemiology studies in populations of cells inhabiting tissues and organs.
Modeling diffuse pollution with a distributed approach.
León, L F; Soulis, E D; Kouwen, N; Farquhar, G J
2002-01-01
The transferability of parameters for non-point source pollution models to other watersheds, especially those in remote areas without enough data for calibration, is a major problem in diffuse pollution modeling. A water quality component was developed for WATFLOOD (a flood forecast hydrological model) to deal with sediment and nutrient transport. The model uses a distributed group response unit approach for water quantity and quality modeling. Runoff, sediment yield and soluble nutrient concentrations are calculated separately for each land cover class, weighted by area and then routed downstream. The distributed approach for the water quality model for diffuse pollution in agricultural watersheds is described in this paper. Integrating the model with data extracted using GIS technology (Geographical Information Systems) for a local watershed, the model is calibrated for the hydrologic response and validated for the water quality component. With the connection to GIS and the group response unit approach used in this paper, model portability increases substantially, which will improve non-point source modeling at the watershed scale level.
Lee, Mi Kyung; Coker, David F
2016-08-18
An accurate approach for computing intermolecular and intrachromophore contributions to spectral densities to describe the electronic-nuclear interactions relevant for modeling excitation energy transfer processes in light harvesting systems is presented. The approach is based on molecular dynamics (MD) calculations of classical correlation functions of long-range contributions to excitation energy fluctuations and a separate harmonic analysis and single-point gradient quantum calculations for electron-intrachromophore vibrational couplings. A simple model is also presented that enables detailed analysis of the shortcomings of standard MD-based excitation energy fluctuation correlation function approaches. The method introduced here avoids these problems, and its reliability is demonstrated in accurate predictions for bacteriochlorophyll molecules in the Fenna-Matthews-Olson pigment-protein complex, where excellent agreement with experimental spectral densities is found. This efficient approach can provide instantaneous spectral densities for treating the influence of fluctuations in environmental dissipation on fast electronic relaxation.
MODULAR APPROACH WITH ROUGH DECISION MODELS
Directory of Open Access Journals (Sweden)
Ahmed T. Shawky
2012-09-01
Full Text Available Decision models which adopt rough set theory have been used effectively in many real world applications.However, rough decision models suffer the high computational complexity when dealing with datasets ofhuge size. In this research we propose a new rough decision model that allows making decisions based onmodularity mechanism. According to the proposed approach, large-size datasets can be divided intoarbitrary moderate-size datasets, then a group of rough decision models can be built as separate decisionmodules. The overall model decision is computed as the consensus decision of all decision modulesthrough some aggregation technique. This approach provides a flexible and a quick way for extractingdecision rules of large size information tables using rough decision models.
Modular Approach with Rough Decision Models
Directory of Open Access Journals (Sweden)
Ahmed T. Shawky
2012-10-01
Full Text Available Decision models which adopt rough set theory have been used effectively in many real world applications.However, rough decision models suffer the high computational complexity when dealing with datasets ofhuge size. In this research we propose a new rough decision model that allows making decisions based onmodularity mechanism. According to the proposed approach, large-size datasets can be divided intoarbitrary moderate-size datasets, then a group of rough decision models can be built as separate decisionmodules. The overall model decision is computed as the consensus decision of all decision modulesthrough some aggregation technique. This approach provides a flexible and a quick way for extractingdecision rules of large size information tables using rough decision models.
Loyd, Jody; Gregory, Don; Gaskin, Jessica
2016-01-01
/Fourier series hybrid approach. The presentation will give background remarks about the MSFC mini Lunar SEM concept and electron optics modeling, followed by a description of the alternate field modeling techniques that were tried, along with their incorporation into a ray-trace simulation. Next, the validation of this simulation against commercially available software will be discussed using an example lens as a test case. Then, the efficacy of aberration assessment using direct ray-tracing will be demonstrated, using this same validation case. The discussion will include practical error checks of the field solution. Finally, the ray-trace assessment of the MSFC mini Lunar SEM concept will be shown and discussed. The authors believe this presentation will be of general interest to practitioners of modeling and simulation, as well as those with a general optics background. Because electron optics and photon optics share many basic concepts (e.g., lenses, images, aberrations, etc.), the appeal of this presentation need not be restricted to just those interested in charged particle optics.
A laser printing based approach for printed electronics
Energy Technology Data Exchange (ETDEWEB)
Zhang, T.; Hu, M.; Guo, Q.; Zhang, W.; Yang, J., E-mail: jyang@eng.uwo.ca [Department of Mechanical and Materials Engineering, Western University, London N6A 3K7 (Canada); Liu, Y.; Lau, W. [Chengdu Green Energy and Green Manufacturing Technology R& D Center, 355 Tengfei Road, 620107 Chengdu (China); Wang, X. [Department of Mechanical and Materials Engineering, Western University, London N6A 3K7 (Canada); Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000 (China)
2016-03-07
Here we report a study of printing of electronics using an office use laser printer. The proposed method eliminates those critical disadvantages of solvent-based printing techniques by taking the advantages of electroless deposition and laser printing. The synthesized toner acts as a catalyst for the electroless copper deposition as well as an adhesion-promoting buffer layer between the substrate and deposited copper. The easy metallization of printed patterns and strong metal-substrate adhesion make it an especially effective method for massive production of flexible printed circuits. The proposed process is a high throughput, low cost, efficient, and environmentally benign method for flexible electronics manufacturing.
A laser printing based approach for printed electronics
Zhang, T.; Hu, M.; Liu, Y.; Guo, Q.; Wang, X.; Zhang, W.; Lau, W.; Yang, J.
2016-03-01
Here we report a study of printing of electronics using an office use laser printer. The proposed method eliminates those critical disadvantages of solvent-based printing techniques by taking the advantages of electroless deposition and laser printing. The synthesized toner acts as a catalyst for the electroless copper deposition as well as an adhesion-promoting buffer layer between the substrate and deposited copper. The easy metallization of printed patterns and strong metal-substrate adhesion make it an especially effective method for massive production of flexible printed circuits. The proposed process is a high throughput, low cost, efficient, and environmentally benign method for flexible electronics manufacturing.
Schinabeck, C.; Erpenbeck, A.; Härtle, R.; Thoss, M.
2016-11-01
Within the hierarchical quantum master equation (HQME) framework, an approach is presented, which allows a numerically exact description of nonequilibrium charge transport in nanosystems with strong electronic-vibrational coupling. The method is applied to a generic model of vibrationally coupled transport considering a broad spectrum of parameters ranging from the nonadiabatic to the adiabatic regime and including both resonant and off-resonant transport. We show that nonequilibrium effects are important in all these regimes. In particular, in the off-resonant transport regime, the inelastic cotunneling signal is analyzed for a vibrational mode in full nonequilibrium, revealing a complex interplay of different transport processes and deviations from the commonly used G0/2 rule of thumb. In addition, the HQME approach is used to benchmark approximate master equation and nonequilibrium Green's function methods.
Modeling approach suitable for energy system
Energy Technology Data Exchange (ETDEWEB)
Goetschel, D. V.
1979-01-01
Recently increased attention has been placed on optimization problems related to the determination and analysis of operating strategies for energy systems. Presented in this paper is a nonlinear model that can be used in the formulation of certain energy-conversion systems-modeling problems. The model lends itself nicely to solution approaches based on nonlinear-programming algorithms and, in particular, to those methods falling into the class of variable metric algorithms for nonlinearly constrained optimization.
An analytic approach to 2D electronic PE spectra of molecular systems
Energy Technology Data Exchange (ETDEWEB)
Szoecs, V., E-mail: szocs@fns.uniba.sk [Institute of Chemistry, Comenius University, Mlynska dolina CH2, 842 15 Bratislava (Slovakia)
2011-05-26
Graphical abstract: The three-pulse photon echo (3P-PE) spectra of finite molecular systems using direct calculation from electronic Hamiltonians allows peak classification from 3P-PE spectra dynamics. Display Omitted Highlights: {yields} RWA approach to electronic photon echo. {yields} A straightforward calculation of 2D electronic spectrograms in finite molecular systems. {yields} Importance of population time dynamics in relation to inter-site coherent coupling. - Abstract: The three-pulse photon echo (3P-PE) spectra of finite molecular systems and simplified line broadening models is presented. The Fourier picture of a heterodyne detected three-pulse rephasing PE signal in the {delta}-pulse limit of the external field is derived in analytic form. The method includes contributions of one and two-excitonic states and allows direct calculation of Fourier PE spectrogram from corresponding Hamiltonian. As an illustration, the proposed treatment is applied to simple systems, e.g. 2-site two-level system (TLS) and n-site TLS model of photosynthetic unit. The importance of relation between Fourier picture of 3P-PE dynamics (corresponding to nonzero population time, T) and coherent inter-state coupling is emphasized.
Stormwater infiltration trenches: a conceptual modelling approach.
Freni, Gabriele; Mannina, Giorgio; Viviani, Gaspare
2009-01-01
In recent years, limitations linked to traditional urban drainage schemes have been pointed out and new approaches are developing introducing more natural methods for retaining and/or disposing of stormwater. These mitigation measures are generally called Best Management Practices or Sustainable Urban Drainage System and they include practices such as infiltration and storage tanks in order to reduce the peak flow and retain part of the polluting components. The introduction of such practices in urban drainage systems entails an upgrade of existing modelling frameworks in order to evaluate their efficiency in mitigating the impact of urban drainage systems on receiving water bodies. While storage tank modelling approaches are quite well documented in literature, some gaps are still present about infiltration facilities mainly dependent on the complexity of the involved physical processes. In this study, a simplified conceptual modelling approach for the simulation of the infiltration trenches is presented. The model enables to assess the performance of infiltration trenches. The main goal is to develop a model that can be employed for the assessment of the mitigation efficiency of infiltration trenches in an integrated urban drainage context. Particular care was given to the simulation of infiltration structures considering the performance reduction due to clogging phenomena. The proposed model has been compared with other simplified modelling approaches and with a physically based model adopted as benchmark. The model performed better compared to other approaches considering both unclogged facilities and the effect of clogging. On the basis of a long-term simulation of six years of rain data, the performance and the effectiveness of an infiltration trench measure are assessed. The study confirmed the important role played by the clogging phenomenon on such infiltration structures.
A New Approach for Direct Observation of Superconducting Electrons
Institute of Scientific and Technical Information of China (English)
无
2005-01-01
@@ ASino-Japanese research team has succeeded in observing the superconducting electron directly by the photoemission spectroscopy with the highest yet resolution (360 μeV).Based on this, the researchers say,they will be able to solve problems regarding the exotic superconducting mechanism.
A combinatorial approach to electronic healthcare records in pharmacoepidemiology
Bazelier, M.T.
2012-01-01
There is a need to know when multi-country observational studies are useful and how they should be performed and interpreted, because there are no well-established methods to deal with the combination of data from several independent electronic healthcare registries. The overall aim of this thesis w
Challenges in structural approaches to cell modeling.
Im, Wonpil; Liang, Jie; Olson, Arthur; Zhou, Huan-Xiang; Vajda, Sandor; Vakser, Ilya A
2016-07-31
Computational modeling is essential for structural characterization of biomolecular mechanisms across the broad spectrum of scales. Adequate understanding of biomolecular mechanisms inherently involves our ability to model them. Structural modeling of individual biomolecules and their interactions has been rapidly progressing. However, in terms of the broader picture, the focus is shifting toward larger systems, up to the level of a cell. Such modeling involves a more dynamic and realistic representation of the interactomes in vivo, in a crowded cellular environment, as well as membranes and membrane proteins, and other cellular components. Structural modeling of a cell complements computational approaches to cellular mechanisms based on differential equations, graph models, and other techniques to model biological networks, imaging data, etc. Structural modeling along with other computational and experimental approaches will provide a fundamental understanding of life at the molecular level and lead to important applications to biology and medicine. A cross section of diverse approaches presented in this review illustrates the developing shift from the structural modeling of individual molecules to that of cell biology. Studies in several related areas are covered: biological networks; automated construction of three-dimensional cell models using experimental data; modeling of protein complexes; prediction of non-specific and transient protein interactions; thermodynamic and kinetic effects of crowding; cellular membrane modeling; and modeling of chromosomes. The review presents an expert opinion on the current state-of-the-art in these various aspects of structural modeling in cellular biology, and the prospects of future developments in this emerging field. Copyright © 2016 Elsevier Ltd. All rights reserved.
Model Order Reduction for Electronic Circuits:
DEFF Research Database (Denmark)
Hjorth, Poul G.; Shontz, Suzanne
Electronic circuits are ubiquitous; they are used in numerous industries including: the semiconductor, communication, robotics, auto, and music industries (among many others). As products become more and more complicated, their electronic circuits also grow in size and complexity. This increased...... the need for circuit simulators to evaluate potential designs before fabrication, as integrated circuit prototypes are expensive to build, and troubleshooting is diﬃcult. In this report, we focus on the simulation of printed circuit boards (PCB’s) and interconnects both of which are of great importance...
Molecular modeling and multiscaling issues for electronic material applications
Iwamoto, Nancy; Yuen, Matthew; Fan, Haibo
Volume 1 : Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications. Part I presents the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue. Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example ...
Building Water Models, A Different Approach
Izadi, Saeed; Onufriev, Alexey V
2014-01-01
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from perfect. Presented here is an alternative approach to constructing point charge water models - currently, the most commonly used type. In contrast to the conventional approach, we do not impose any geometry constraints on the model other than symmetry. Instead, we optimize the distribution of point charges to best describe the "electrostatics" of the water molecule, which is key to many unusual properties of liquid water. The search for the optimal charge distribution is performed in 2D parameter space of key lowest multipole moments of the model, to find best fit to a small set of bulk water properties at room temperature. A virtually exhaustive search is enabled via analytical equations that relate the charge distribution to the multipole moments. The resulting "optimal"...
Directory of Open Access Journals (Sweden)
M. M. Becker
2013-01-01
Full Text Available Common fluid models used for the description of electron transport in nonthermal discharge plasmas are subject to substantial restrictions if the electron energy transport significantly influences the discharge behaviour. A drift-diffusion approach is presented which is based on a multiterm approximation of the electron velocity distribution function and overcomes some of these restrictions. It is validated using a benchmark model and applied for the analysis of argon discharge plasmas at low and atmospheric pressure. The results are compared to those of common drift-diffusion models as well as to experimental data. It is pointed out that fluid models are able to describe nonlocal phenomena caused by electron energy transport, if the energy transport is consistently described. Numerical difficulties that frequently occur when the conventional drift-diffusion model is consistently applied are avoided by the proposed method.
Atomistic modeling of electronic structure and transport in disordered nanostructures
Kharche, Neerav
As the Si-CMOS technology approaches the end of the International Technology Roadmap for Semiconductors (ITRS), the semiconductor industry faces a formidable challenge to continue the transistor scaling according to Moore's law. To continue the scaling of classical devices, alternative channel materials such as SiGe, carbon nanotubes, nanowires, and III-V based materials are being investigated along with novel 3D device geometries. Researchers are also investigating radically new quantum computing devices, which are expected to perform calculations faster than the existing classical Si-CMOS based structures. Atomic scale disorders such as interface roughness, alloy randomness, non-uniform strain, and dopant fluctuations are routinely present in the experimental realization of such devices. These disorders now play an increasingly important role in determining the electronic structure and transport properties as device sizes enter the nanometer regime. This work employs the atomistic tight-binding technique, which is ideally suited for modeling systems with local disorders on an atomic scale. High-precision multi-million atom electronic structure calculations of (111) Si surface quantum wells and (100) SiGe/Si/SiGe heterostructure quantum wells are performed to investigate the modulation of valley splitting induced by atomic scale disorders. The calculations presented here resolve the existing discrepancies between theoretically predicted and experimentally measured valley splitting, which is an important design parameter in quantum computing devices. Supercell calculations and the zone-unfolding method are used to compute the bandstructures of inhomogeneous nanowires made of AlGaAs and SiGe and their connection with the transmission coefficients computed using non-equilibrium Green's function method is established. A unified picture of alloy nanowires emerges, in which the nanodevice (transmission) and nanomaterials (bandstructure) viewpoints complement each other
Towards new approaches in phenological modelling
Chmielewski, Frank-M.; Götz, Klaus-P.; Rawel, Harshard M.; Homann, Thomas
2014-05-01
Modelling of phenological stages is based on temperature sums for many decades, describing both the chilling and the forcing requirement of woody plants until the beginning of leafing or flowering. Parts of this approach go back to Reaumur (1735), who originally proposed the concept of growing degree-days. Now, there is a growing body of opinion that asks for new methods in phenological modelling and more in-depth studies on dormancy release of woody plants. This requirement is easily understandable if we consider the wide application of phenological models, which can even affect the results of climate models. To this day, in phenological models still a number of parameters need to be optimised on observations, although some basic physiological knowledge of the chilling and forcing requirement of plants is already considered in these approaches (semi-mechanistic models). Limiting, for a fundamental improvement of these models, is the lack of knowledge about the course of dormancy in woody plants, which cannot be directly observed and which is also insufficiently described in the literature. Modern metabolomic methods provide a solution for this problem and allow both, the validation of currently used phenological models as well as the development of mechanistic approaches. In order to develop this kind of models, changes of metabolites (concentration, temporal course) must be set in relation to the variability of environmental (steering) parameters (weather, day length, etc.). This necessarily requires multi-year (3-5 yr.) and high-resolution (weekly probes between autumn and spring) data. The feasibility of this approach has already been tested in a 3-year pilot-study on sweet cherries. Our suggested methodology is not only limited to the flowering of fruit trees, it can be also applied to tree species of the natural vegetation, where even greater deficits in phenological modelling exist.
Orbital Models and Electronic Structure Theory
DEFF Research Database (Denmark)
Linderberg, Jan
2012-01-01
This tribute to the work by Carl Johan Ballhausen focuses on the emergence of quantitative means for the study of the electronic properties of complexes and molecules. Development, refinement and application of the orbital picture elucidated electric and magnetic features of ranges of molecules...
Turi, László
2016-04-21
We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory(DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavitystructure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.
A new ONERA-CNES Slot Electron Model.
Sicart-Piet, A.; Boscher, D.; Lazaro, D.; Bourdarie, S.; G. Rolland
2013-01-01
A new model of electron flux in the Slot Region has been developed at ONERA. This model is based on several data sets, low altitudes data as POES or SAC-C measurements, but also data at higher altitudes as HEO1, HEO3, ICO and CRRES measurements. This model provides mean electron flux between L=2 and L=4 for energies between 0.1 MeV and 3 MeV. This model includes a confidence level which takes into account the dynamics of electron flux in the slot region.
Cosolvent approach for solution-processable electronic thin films.
Lin, Zhaoyang; He, Qiyuan; Yin, Anxiang; Xu, Yuxi; Wang, Chen; Ding, Mengning; Cheng, Hung-Chieh; Papandrea, Benjamin; Huang, Yu; Duan, Xiangfeng
2015-04-28
Low-temperature solution-processable electronic materials are of considerable interest for large-area, low-cost electronics, thermoelectrics, and photovoltaics. Using a soluble precursor and suitable solvent to formulate a semiconductor ink is essential for large-area fabrication of semiconductor thin films. To date, it has been shown that hydrazine can be used as a versatile solvent to process a wide range of inorganic semiconductors. However, hydrazine is highly toxic and not suitable for large-scale manufacturing. Here we report a binary mixed solvent of amine and thiol for effective dispersion and dissolution of a large number of inorganic semiconductors including Cu2S, Cu2Se, In2S3, In2Se3, CdS, SnSe, and others. The mixed solvent is significantly less toxic and safer than hydrazine, while at the same time offering the comparable capability of formulating diverse semiconductor ink with a concentration as high as >200 mg/mL. We further show that such ink material can be readily processed into high-performance semiconducting thin films (Cu2S and Cu2Se) with the highest room-temperature conductivity among solution-based materials. Furthermore, we show that complex semiconductor alloys with tunable band gaps, such as CuIn(S(x)Se(1-x))2 (0 ≤ x ≤ 1), can also be readily prepared by simply mixing Cu2S, Cu2Se, In2S3, and In2Se3 ink solutions in a proper ratio. Our study outlines a general strategy for the formulation of inorganic semiconductor ink for low-temperature processing of large-area electronic thin films on diverse substrates and can greatly impact diverse areas including flexible electronics, thermoelectrics, and photovoltaics.
Confidence Level Based Approach to Total Dose Specification for Spacecraft Electronics
Xapsos, M. A.; Stauffer, C.; Phan, A.; McClure, S. S.; Ladbury, R. L.; Pellish, J. A.; Campola, M. J.; Label, K. A.
2017-01-01
A confidence level based approach to total dose radiation hardness assurance is presented for spacecraft electronics. It is applicable to both ionizing and displacement damage dose. Results are compared to the traditional approach that uses radiation design margin and advantages of the new approach are discussed.
Finite Element Models for Electron Beam Freeform Fabrication Process
Chandra, Umesh
2012-01-01
Electron beam freeform fabrication (EBF3) is a member of an emerging class of direct manufacturing processes known as solid freeform fabrication (SFF); another member of the class is the laser deposition process. Successful application of the EBF3 process requires precise control of a number of process parameters such as the EB power, speed, and metal feed rate in order to ensure thermal management; good fusion between the substrate and the first layer and between successive layers; minimize part distortion and residual stresses; and control the microstructure of the finished product. This is the only effort thus far that has addressed computer simulation of the EBF3 process. The models developed in this effort can assist in reducing the number of trials in the laboratory or on the shop floor while making high-quality parts. With some modifications, their use can be further extended to the simulation of laser, TIG (tungsten inert gas), and other deposition processes. A solid mechanics-based finite element code, ABAQUS, was chosen as the primary engine in developing these models whereas a computational fluid dynamics (CFD) code, Fluent, was used in a support role. Several innovative concepts were developed, some of which are highlighted below. These concepts were implemented in a number of new computer models either in the form of stand-alone programs or as user subroutines for ABAQUS and Fluent codes. A database of thermo-physical, mechanical, fluid, and metallurgical properties of stainless steel 304 was developed. Computing models for Gaussian and raster modes of the electron beam heat input were developed. Also, new schemes were devised to account for the heat sink effect during the deposition process. These innovations, and others, lead to improved models for thermal management and prediction of transient/residual stresses and distortions. Two approaches for the prediction of microstructure were pursued. The first was an empirical approach involving the
Monte Carlo modeling of ion beam induced secondary electrons
Energy Technology Data Exchange (ETDEWEB)
Huh, U., E-mail: uhuh@vols.utk.edu [Biochemistry & Cellular & Molecular Biology, University of Tennessee, Knoxville, TN 37996-0840 (United States); Cho, W. [Electrical and Computer Engineering, University of Tennessee, Knoxville, TN 37996-2100 (United States); Joy, D.C. [Biochemistry & Cellular & Molecular Biology, University of Tennessee, Knoxville, TN 37996-0840 (United States); Center for Nanophase Materials Science, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States)
2016-09-15
Ion induced secondary electrons (iSE) can produce high-resolution images ranging from a few eV to 100 keV over a wide range of materials. The interpretation of such images requires knowledge of the secondary electron yields (iSE δ) for each of the elements and materials present and as a function of the incident beam energy. Experimental data for helium ions are currently limited to 40 elements and six compounds while other ions are not well represented. To overcome this limitation, we propose a simple procedure based on the comprehensive work of Berger et al. Here we show that between the energy range of 10–100 keV the Berger et al. data for elements and compounds can be accurately represented by a single universal curve. The agreement between the limited experimental data that is available and the predictive model is good, and has been found to provide reliable yield data for a wide range of elements and compounds. - Highlights: • The Universal ASTAR Yield Curve was derived from data recently published by NIST. • IONiSE incorporated with the Curve will predict iSE yield for elements and compounds. • This approach can also handle other ion beams by changing basic scattering profile.
Modeling Kleinian cosmology with electronic metamaterials
Figueiredo, David; Fumeron, Sébastien; Berche, Betrand; Moraes, Fernando
2016-01-01
This paper deals with the propagation of Klein-Gordon particles in flat background spacetime exhibiting discontinuous metric changes from a Lorentzian signature (-,+,+,+) to a Kleinian signature (-,+,+,-). A formal analogy with the propagation of electrons at a junction between an anisotropic semiconductor and an electronic metamaterial is presented. From that analogy, we study the dynamics of these particles falling onto planar boundary interfaces between these two families of media and show a mirror-like behavior for the particle flux. Finally, the case of a double junction of finite thickness is examined and the possibility of tunneling through it is discussed. A physical link between the metamaterial and the Kleinian slabs is found by calculating the time of flight of the respective traversing particles.
Modeling Kleinian cosmology with electronic metamaterials
Figueiredo, David; Gomes, Felipe A.; Fumeron, Sébastien; Berche, Bertrand; Moraes, Fernando
2016-08-01
This paper deals with the propagation of Klein-Gordon particles in flat background spacetime exhibiting discontinuous metric changes from a Lorentzian signature (-,+,+,+) to a Kleinian signature (-,+,+,-) . A formal analogy with the propagation of electrons at a junction between an anisotropic semiconductor and an electronic metamaterial is presented. From that analogy, we study the dynamics of these particles falling onto planar boundary interfaces between these two families of media and show a mirror-like behavior for the particle flux. Finally, the case of a double junction of finite thickness is examined and the possibility of tunneling through it is discussed. A physical link between the metamaterial and the Kleinian slabs is found by calculating the time of flight of the respective traversing particles.
Andrade, Xavier; De Giovannini, Umberto; Larsen, Ask Hjorth; Oliveira, Micael J T; Alberdi-Rodriguez, Joseba; Varas, Alejandro; Theophilou, Iris; Helbig, Nicole; Verstraete, Matthieu; Stella, Lorenzo; Nogueira, Fernando; Aspuru-Guzik, Alán; Castro, Alberto; Marques, Miguel A L; Rubio, Ángel
2015-01-01
Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized on a grid, combined with competitive numerical performance and great potential for parallelization. These properties constitute a great advantage at the time of implementing and testing new physical models. Based on our experience with the Octopus code, in this article we discuss how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems. Among these applications are approaches to calculate response properties, modeling of photoemission, optimal control of quantum systems, simulation of plasmonic systems, and the exact solution of the Schr\\"odinger equation for low-dimensionality systems.
Andrade, Xavier; Strubbe, David; De Giovannini, Umberto; Larsen, Ask Hjorth; Oliveira, Micael J. T.; Alberdi-Rodriguez, Joseba; Varas, Alejandro; Theophilou, Iris; Helbig, Nicole; Verstraete, Matthieu J.; Stella, Lorenzo; Nogueira, Fernando; Aspuru-Guzik, Alán; Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel
Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized on a grid, combined with competitive numerical performance and great potential for parallelization. These properties constitute a great advantage at the time of implementing and testing new physical models. Based on our experience with the Octopus code, in this article we discuss how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems. Among these applications are approaches to calculate response properties, modeling of photoemission, optimal control of quantum systems, simulation of plasmonic systems, and the exact solution of the Schr\\"odinger equation for low-dimensionality systems.
Andrade, Xavier; Strubbe, David; De Giovannini, Umberto; Larsen, Ask Hjorth; Oliveira, Micael J T; Alberdi-Rodriguez, Joseba; Varas, Alejandro; Theophilou, Iris; Helbig, Nicole; Verstraete, Matthieu J; Stella, Lorenzo; Nogueira, Fernando; Aspuru-Guzik, Alán; Castro, Alberto; Marques, Miguel A L; Rubio, Angel
2015-12-21
Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized on a grid, combined with competitive numerical performance and great potential for parallelization. These properties constitute a great advantage at the time of implementing and testing new physical models. Based on our experience with the Octopus code, in this article we discuss how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems. Among these applications are approaches to calculate response properties, modeling of photoemission, optimal control of quantum systems, simulation of plasmonic systems, and the exact solution of the Schrödinger equation for low-dimensionality systems.
A hybrid approach to simulation of electron transfer in complex molecular systems
Kubař, Tomáš; Elstner, Marcus
2013-01-01
Electron transfer (ET) reactions in biomolecular systems represent an important class of processes at the interface of physics, chemistry and biology. The theoretical description of these reactions constitutes a huge challenge because extensive systems require a quantum-mechanical treatment and a broad range of time scales are involved. Thus, only small model systems may be investigated with the modern density functional theory techniques combined with non-adiabatic dynamics algorithms. On the other hand, model calculations based on Marcus's seminal theory describe the ET involving several assumptions that may not always be met. We review a multi-scale method that combines a non-adiabatic propagation scheme and a linear scaling quantum-chemical method with a molecular mechanics force field in such a way that an unbiased description of the dynamics of excess electron is achieved and the number of degrees of freedom is reduced effectively at the same time. ET reactions taking nanoseconds in systems with hundreds of quantum atoms can be simulated, bridging the gap between non-adiabatic ab initio simulations and model approaches such as the Marcus theory. A major recent application is hole transfer in DNA, which represents an archetypal ET reaction in a polarizable medium. Ongoing work focuses on hole transfer in proteins, peptides and organic semi-conductors. PMID:23883952
Modelling Coagulation Systems: A Stochastic Approach
Ryazanov, V V
2011-01-01
A general stochastic approach to the description of coagulating aerosol system is developed. As the object of description one can consider arbitrary mesoscopic values (number of aerosol clusters, their size etc). The birth-and-death formalism for a number of clusters can be regarded as a partial case of the generalized storage model. An application of the storage model to the number of monomers in a cluster is discussed.
A Multiple Model Approach to Modeling Based on LPF Algorithm
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
Input-output data fitting methods are often used for unknown-structure nonlinear system modeling. Based on model-on-demand tactics, a multiple model approach to modeling for nonlinear systems is presented. The basic idea is to find out, from vast historical system input-output data sets, some data sets matching with the current working point, then to develop a local model using Local Polynomial Fitting (LPF) algorithm. With the change of working points, multiple local models are built, which realize the exact modeling for the global system. By comparing to other methods, the simulation results show good performance for its simple, effective and reliable estimation.``
Combined electronic structure and evolutionary search approach to materials design
DEFF Research Database (Denmark)
Johannesson, Gisli Holmar; Bligaard, Thomas; Ruban, Andrei
2002-01-01
We show that density functional theory calculations have reached an accuracy and speed making it possible to use them in conjunction with an evolutionary algorithm to search for materials with specific properties. The approach is illustrated by finding the most stable four component alloys out...
Electronic learning and constructivism: a model for nursing education.
Kala, Sasikarn; Isaramalai, Sang-Arun; Pohthong, Amnart
2010-01-01
Nurse educators are challenged to teach nursing students to become competent professionals, who have both in-depth knowledge and decision-making skills. The use of electronic learning methods has been found to facilitate the teaching-learning process in nursing education. Although learning theories are acknowledged as useful guides to design strategies and activities of learning, integration of these theories into technology-based courses appears limited. Constructivism is a theoretical paradigm that could prove to be effective in guiding the design of electronic learning experiences for the purpose of providing positive outcomes, such as the acquisition of knowledge and decision-making skills. Therefore, the purposes of this paper are to: describe electronic learning, present a brief overview of what is known about the outcomes of electronic learning, discuss constructivism theory, present a model for electronic learning using constructivism, and describe educators' roles emphasizing the utilization of the model in developing electronic learning experiences in nursing education.
Towards a Multiscale Approach to Cybersecurity Modeling
Energy Technology Data Exchange (ETDEWEB)
Hogan, Emilie A.; Hui, Peter SY; Choudhury, Sutanay; Halappanavar, Mahantesh; Oler, Kiri J.; Joslyn, Cliff A.
2013-11-12
We propose a multiscale approach to modeling cyber networks, with the goal of capturing a view of the network and overall situational awareness with respect to a few key properties--- connectivity, distance, and centrality--- for a system under an active attack. We focus on theoretical and algorithmic foundations of multiscale graphs, coming from an algorithmic perspective, with the goal of modeling cyber system defense as a specific use case scenario. We first define a notion of \\emph{multiscale} graphs, in contrast with their well-studied single-scale counterparts. We develop multiscale analogs of paths and distance metrics. As a simple, motivating example of a common metric, we present a multiscale analog of the all-pairs shortest-path problem, along with a multiscale analog of a well-known algorithm which solves it. From a cyber defense perspective, this metric might be used to model the distance from an attacker's position in the network to a sensitive machine. In addition, we investigate probabilistic models of connectivity. These models exploit the hierarchy to quantify the likelihood that sensitive targets might be reachable from compromised nodes. We believe that our novel multiscale approach to modeling cyber-physical systems will advance several aspects of cyber defense, specifically allowing for a more efficient and agile approach to defending these systems.
Electronic Density Approaches to the Energetics of Noncovalent Interactions
Directory of Open Access Journals (Sweden)
Peter Politzer
2004-04-01
Full Text Available Abstract: We present an overview of procedures that have been developed to compute several energetic quantities associated with noncovalent interactions. These formulations involve numerical integration over appropriate electronic densities. Our focus is upon the electrostatic interaction between two unperturbed molecules, the effect of the polarization of each charge distribution by the other, and the total energy of interaction. The expression for the latter is based upon the Hellmann-Feynman theorem. Applications to a number of systems are discussed; among them are dimers of uracil and interacting pairs of molecules in the crystal lattice of the energetic compound RDX.
Power Electronic Packaging Design, Assembly Process, Reliability and Modeling
Liu, Yong
2012-01-01
Power Electronic Packaging presents an in-depth overview of power electronic packaging design, assembly,reliability and modeling. Since there is a drastic difference between IC fabrication and power electronic packaging, the book systematically introduces typical power electronic packaging design, assembly, reliability and failure analysis and material selection so readers can clearly understand each task's unique characteristics. Power electronic packaging is one of the fastest growing segments in the power electronic industry, due to the rapid growth of power integrated circuit (IC) fabrication, especially for applications like portable, consumer, home, computing and automotive electronics. This book also covers how advances in both semiconductor content and power advanced package design have helped cause advances in power device capability in recent years. The author extrapolates the most recent trends in the book's areas of focus to highlight where further improvement in materials and techniques can d...
Post-16 Biology--Some Model Approaches?
Lock, Roger
1997-01-01
Outlines alternative approaches to the teaching of difficult concepts in A-level biology which may help student learning by making abstract ideas more concrete and accessible. Examples include models, posters, and poems for illustrating meiosis, mitosis, genetic mutations, and protein synthesis. (DDR)
Model-based optimization of tapered free-electron lasers
Directory of Open Access Journals (Sweden)
Alan Mak
2015-04-01
Full Text Available The energy extraction efficiency is a figure of merit for a free-electron laser (FEL. It can be enhanced by the technique of undulator tapering, which enables the sustained growth of radiation power beyond the initial saturation point. In the development of a single-pass x-ray FEL, it is important to exploit the full potential of this technique and optimize the taper profile a_{w}(z. Our approach to the optimization is based on the theoretical model by Kroll, Morton, and Rosenbluth, whereby the taper profile a_{w}(z is not a predetermined function (such as linear or exponential but is determined by the physics of a resonant particle. For further enhancement of the energy extraction efficiency, we propose a modification to the model, which involves manipulations of the resonant particle’s phase. Using the numerical simulation code GENESIS, we apply our model-based optimization methods to a case of the future FEL at the MAX IV Laboratory (Lund, Sweden, as well as a case of the LCLS-II facility (Stanford, USA.
Decomposition approach to model smart suspension struts
Song, Xubin
2008-10-01
Model and simulation study is the starting point for engineering design and development, especially for developing vehicle control systems. This paper presents a methodology to build models for application of smart struts for vehicle suspension control development. The modeling approach is based on decomposition of the testing data. Per the strut functions, the data is dissected according to both control and physical variables. Then the data sets are characterized to represent different aspects of the strut working behaviors. Next different mathematical equations can be built and optimized to best fit the corresponding data sets, respectively. In this way, the model optimization can be facilitated in comparison to a traditional approach to find out a global optimum set of model parameters for a complicated nonlinear model from a series of testing data. Finally, two struts are introduced as examples for this modeling study: magneto-rheological (MR) dampers and compressible fluid (CF) based struts. The model validation shows that this methodology can truly capture macro-behaviors of these struts.
Electronic system level design an open-source approach
Rigo, Sandro; Santos, Luiz
2014-01-01
This book devises ESL design from the pragmatic perspective of a SystemC-based representation by showing how to build and how to use ESL languages, models and tools. It includes TLM 2.0 and step-by-step examples; it also addresses power modeling.
Multipole electron-density modelling of synchrotron powder diffraction data: the case of diamond
DEFF Research Database (Denmark)
Svendsen, H.; Overgaard, J.; Busselez, R.;
2010-01-01
Accurate structure factors are extracted from synchrotron powder diffraction data measured on crystalline diamond based on a novel multipole model division of overlapping reflection intensities. The approach limits the spherical-atom bias in structure factors extracted from overlapping powder data...... parameter. This directly exposes a correlation between electron density and thermal parameters even for a light atom such as carbon, and it also underlines that in organic systems proper deconvolution of thermal motion is important for obtaining correct static electron densities....
DEFF Research Database (Denmark)
Nagarajan, Harish; Embree, Mallory; Rotaru, Amelia-Elena
2013-01-01
Syntrophic associations are central to microbial communities and thus have a fundamental role in the global carbon cycle. Despite biochemical approaches describing the physiological activity of these communities, there has been a lack of a mechanistic understanding of the relationship between...... metallireducens and Geobacter sulfurreducens. Genome-scale modelling of direct interspecies electron transfer reveals insights into the energetics of electron transfer mechanisms. While G. sulfurreducens adapts to rapid syntrophic growth by changes at the genomic and transcriptomic level, G. metallireducens...
Peculiarities of designing Holistic Electronic Government Services Integration Model
Directory of Open Access Journals (Sweden)
Tadas Limba
2011-12-01
Full Text Available Purpos– the aim ok this paper is to develop a Holistic Electronic Government Services Integration Model which could ensure the efficient integration of electronic government services in the local self-government level.Methodolog– the following analyses have been carried out in thirkpaper: theoretical-systematic; normative and conceptual comparative analysis of the researcha A method of modeling has also been applied.Finding– the scientific work analyzes the improvement opportunities of the models of electronic government services and their application alternatives in Lithuanian municipalities. The newly developed model of electronic government services that has been designed basng on the principle of integrating online expert consultation is primarily targeted at improvement of inside processes’ changes of an organization. Practicing the application of that model in the local self-government level starting with improvement of inside processes of an organization should help adapt more accurately and efficiently to the changing needs of the society while providing electronic government services, thus establishing a higher public value.Practical implication– the practical novelty of work is reflected not only through the integration opportunities’ assessment of the principle of online expert consultation services into the theoretical models of electronic government services that have already been developed by the scientists, but also on the basis of this principle there has been created a “Holistic Electronic Government Services Integration Model” in accordance with “E-Diamond” model basis and its practical application realization with the design of “The project of implementing the principle of online expert consultation on the model of electronic government services” for the future investigations.Originalit– the systematic, comparative analysis of the models of electronic government services carried out in the scientific
A polaron model for electron transfer in globular proteins.
Chuev, G N; Lakhno, V D
1993-07-07
Polaron models have been considered for the electron states in protein globules existing in a solvent. These models account for two fundamental effects, viz, polarization interaction of an electron with the conformational vibrations and the heterogeneity of the medium. Equations have been derived to determine the electron state in a protein globule. The parameters of this state show that it is an extended state with an energy of 2 eV. The electron transfer rate for cyt C self-exchange reaction has been calculated in the polaron model. Reorganization energy, tunneling matrix element and the rate constant have also been estimated. The results are compared with experimental data. The influence of model parameters on the significance of the data obtained has been studied. The potentialities of the model are discussed.
Dynamic pricing models for electronic business
Indian Academy of Sciences (India)
Y Narahari; C V L Raju; K Ravikumar; Sourabh Shah
2005-04-01
Dynamic pricing is the dynamic adjustment of prices to consumers depending upon the value these customers attribute to a product or service. Today’s digital economy is ready for dynamic pricing; however recent research has shown that the prices will have to be adjusted in fairly sophisticated ways, based on sound mathematical models, to derive the beneﬁts of dynamic pricing. This article attempts to survey different models that have been used in dynamic pricing. We ﬁrst motivate dynamic pricing and present underlying concepts, with several examples, and explain conditions under which dynamic pricing is likely to succeed. We then bring out the role of models in computing dynamic prices. The models surveyed include inventory-based models, data-driven models, auctions, and machine learning. We present a detailed example of an e-business market to show the use of reinforcement learning in dynamic pricing.
Heat transfer modeling an inductive approach
Sidebotham, George
2015-01-01
This innovative text emphasizes a "less-is-more" approach to modeling complicated systems such as heat transfer by treating them first as "1-node lumped models" that yield simple closed-form solutions. The author develops numerical techniques for students to obtain more detail, but also trains them to use the techniques only when simpler approaches fail. Covering all essential methods offered in traditional texts, but with a different order, Professor Sidebotham stresses inductive thinking and problem solving as well as a constructive understanding of modern, computer-based practice. Readers learn to develop their own code in the context of the material, rather than just how to use packaged software, offering a deeper, intrinsic grasp behind models of heat transfer. Developed from over twenty-five years of lecture notes to teach students of mechanical and chemical engineering at The Cooper Union for the Advancement of Science and Art, the book is ideal for students and practitioners across engineering discipl...
Electron thermal transport barriers in RTP: experiment and modelling
Schilham, A.M.R.; Hogeweij, G. M. D.; Cardozo, N. J. L.
2001-01-01
Experiments in which very localized electron cyclotron heating (ECH) is scanned through the RTP plasma show sharp transitions, in which the electron temperature profile abruptly changes shape. The phenomenology-the profiles shapes, the sharp transitions-can be reproduced with a transport model which
Temperature dependence of electronic heat capacity in Holstein model
Fialko, N S; Lakhno, V D
2015-01-01
The dynamics of charge migration was modeled to calculate temperature dependencies of its thermodynamic equilibrium values such as energy and electronic heat capacity in homogeneous adenine fragments. The energy varies from nearly polaron one at T~0 to midpoint of the conductivity band at high temperatures. The peak on the graph of electronic heat capacity is observed at the polaron decay temperature.
Problem Resolution through Electronic Mail: A Five-Step Model.
Grandgenett, Neal; Grandgenett, Don
2001-01-01
Discusses the use of electronic mail within the general resolution and management of administrative problems and emphasizes the need for careful attention to problem definition and clarity of language. Presents a research-based five-step model for the effective use of electronic mail based on experiences at the University of Nebraska at Omaha.…
A first approach to runaway electron control in FTU
Energy Technology Data Exchange (ETDEWEB)
Boncagni, L. [Associazione Euratom/ENEA sulla Fusione, Centro Ricerche Frascati, CP 65, 00044 Frascati, Roma (Italy); Carnevale, D., E-mail: carnevaledaniele@gmail.com [Dipartimento Ing. Civile ed Ing. Informatica Università di Roma, Tor Vergata, Via del Politecnico 1, 00133 Roma (Italy); Cianfarani, C.; Esposito, B. [Associazione Euratom/ENEA sulla Fusione, Centro Ricerche Frascati, CP 65, 00044 Frascati, Roma (Italy); Granucci, G. [Associazione Euratom-CNR sulla Fusione, IFP-CNR, Via R. Cozzi 53, 20125 Milano (Italy); Maddaluno, G.; Marocco, D. [Associazione Euratom/ENEA sulla Fusione, Centro Ricerche Frascati, CP 65, 00044 Frascati, Roma (Italy); Martin-Solis, J.R. [Universidad Carlos III de Madrid, Avda. de la Universidad 30, 28911 Leganes-Madrid (Spain); Pucella, G. [Associazione Euratom/ENEA sulla Fusione, Centro Ricerche Frascati, CP 65, 00044 Frascati, Roma (Italy); Sozzi, C. [Associazione Euratom-CNR sulla Fusione, IFP-CNR, Via R. Cozzi 53, 20125 Milano (Italy); Varano, G. [Dipartimento Ing. Civile ed Ing. Informatica Università di Roma, Tor Vergata, Via del Politecnico 1, 00133 Roma (Italy); Vitale, V. [Associazione Euratom/ENEA sulla Fusione, Centro Ricerche Frascati, CP 65, 00044 Frascati, Roma (Italy); Zaccarian, L. [CNRS, LAAS, 7 av. du colonel Roche, F-31400 Toulouse (France); Univ. de Toulouse, LAAS, F-31400 Toulouse (France)
2013-10-15
The Plasma Control System (PCS) of the Frascati Tokamak Upgrade (FTU) is not equipped with any runaway electron (RE) beam control or suppression tool. In this paper we propose an upgraded PCS including an architecture for the control of disruption-generated REs that, making use of filtering techniques to estimate the onsets of the current quench (CQ) and of the RE beam current plateau, provides a controlled plasma current shut-down and a simultaneous RE position control. The control strategy is based on a nonlinear technique, called Input Allocation, that allows to re-configure the current in the poloidal field (PF) coils and improve the PCS responsiveness needed for RE position control. Preliminary results on the implementation of the Input Allocation and an experimental proposal to test the control scheme architecture are discussed.
Phase Space Approach to Laser-driven Electronic Wavepacket Propagation
Takemoto, Norio; Tannor, David J
2012-01-01
We propose a phase space method to propagate a quantum wavepacket driven by a strong external field. The method employs the so-called biorthogonal von Neumann basis recently introduced for the calculation of the energy eigenstates of time-independent quantum systems [A. Shimshovitz and D.J. Tannor, arXiv:1201.2299v1]. While the individual elements in this basis set are time-independent, a small subset is chosen in a time-dependent manner to adapt to the evolution of the wavepacket in phase space. We demonstrate the accuracy and efficiency of the present propagation method by calculating the electronic wavepacket in a one-dimensional soft-core atom interacting with a superposition of an intense, few-cycle, near-infrared laser pulse and an attosecond extreme-ultraviolet laser pulse.
Electron Transfer Reactions: Generalized Spin-Boson Approach
Merkli, Marco
2012-01-01
We introduce a mathematically rigorous analysis of a generalized spin-boson system for the treatment of a donor-acceptor (reactant-product) quantum system coupled to a thermal quantum noise. The donor/acceptor probability dynamics describes transport reactions in chemical processes in presence of a noisy environment -- such as the electron transfer in a photosynthetic reaction center. Besides being rigorous, our analysis has the advantages over previous ones that (1) we include a general, non energy-conserving system-environment interaction, and that (2) we allow for the donor or acceptor to consist of multiple energy levels lying closely together. We establish explicit expressions for the rates and the efficiency (final donor-acceptor population difference) of the reaction. In particular, we show that the rate increases for a multi-level acceptor, but the efficiency does not.
Method for secure electronic voting system: face recognition based approach
Alim, M. Affan; Baig, Misbah M.; Mehboob, Shahzain; Naseem, Imran
2017-06-01
In this paper, we propose a framework for low cost secure electronic voting system based on face recognition. Essentially Local Binary Pattern (LBP) is used for face feature characterization in texture format followed by chi-square distribution is used for image classification. Two parallel systems are developed based on smart phone and web applications for face learning and verification modules. The proposed system has two tire security levels by using person ID followed by face verification. Essentially class specific threshold is associated for controlling the security level of face verification. Our system is evaluated three standard databases and one real home based database and achieve the satisfactory recognition accuracies. Consequently our propose system provides secure, hassle free voting system and less intrusive compare with other biometrics.
Computational studies of model disordered and strongly correlated electronic systems
Johri, Sonika
The theory of non-interacting electrons in perfect crystals was completed soon after the advent of quantum mechanics. Though capable of describing electron behaviour in most simple solid state physics systems, this approach falls woefully short of describing condensed matter systems of interest today, and designing the quantum devices of the future. The reason is that nature is never free of disorder, and emergent properties arising from interactions can be clearly seen in the pure, low-dimensional materials that can be engineered today. In this thesis, I address some salient problems in disordered and correlated electronic systems using modern numerical techniques like sparse matrix diagonalization, density matrix renormalization group (DMRG), and large disorder renormalization group (LDRG) methods. The pioneering work of P. W. Anderson, in 1958, led to an understanding of how an electron can stop diffusing and become localized in a region of space when a crystal is sufficiently disordered. Thus disorder can lead to metal-insulator transitions, for instance, in doped semiconductors. Theoretical research on the Anderson disorder model since then has mostly focused on the localization-delocalization phase transition. The localized phase in itself was not thought to exhibit any interesting physics. Our work has uncovered a new singularity in the disorder-averaged inverse participation ratio of wavefunctions within the localized phase, arising from resonant states. The effects of system size, dimension and disorder distribution on the singularity have been studied. A novel wavefunction-based LDRG technique has been designed for the Anderson model which captures the singular behaviour. While localization is well established for a single electron in a disordered potential, the situation is less clear in the case of many interacting particles. Most studies of a many-body localized phase are restricted to a system which is isolated from its environment. Such a condition
A secured e-tendering modeling using misuse case approach
Mohd, Haslina; Robie, Muhammad Afdhal Muhammad; Baharom, Fauziah; Darus, Norida Muhd; Saip, Mohamed Ali; Yasin, Azman
2016-08-01
Major risk factors relating to electronic transactions may lead to destructive impacts on trust and transparency in the process of tendering. Currently, electronic tendering (e-tendering) systems still remain uncertain in issues relating to legal and security compliance and most importantly it has an unclear security framework. Particularly, the available systems are lacking in addressing integrity, confidentiality, authentication, and non-repudiation in e-tendering requirements. Thus, one of the challenges in developing an e-tendering system is to ensure the system requirements include the function for secured and trusted environment. Therefore, this paper aims to model a secured e-tendering system using misuse case approach. The modeling process begins with identifying the e-tendering process, which is based on the Australian Standard Code of Tendering (AS 4120-1994). It is followed by identifying security threats and their countermeasure. Then, the e-tendering was modelled using misuse case approach. The model can contribute to e-tendering developers and also to other researchers or experts in the e-tendering domain.
Electronic transport through nanowires: a real-space finite-difference approach
Khomyakov, Petr
2006-01-01
Nanoelectronics is a fast developing ¯eld. Therefore understanding of the electronic transport at the nanoscale is currently of great interest. This thesis "Electronic transport through nanowires: a real-space ¯nite-difference approach" aims at a general theoretical treatment of coherent electronic transport in mesoscopic and mi- croscopic systems by means of Green's function and mode-matching techniques. A general method has been developed for conductance calculations on the basis of the mod...
A Nonlinear Model for Relativistic Electrons at Positive Temperature
Hainzl, Christian; Lewin, Mathieu; Seiringer, Robert
2008-01-01
We study the relativistic electron-positron field at positive temperature in the Hartree-Fock-approximation. We consider both the case with and without exchange term, and investigate the existence and properties of minimizers. Our approach is non-perturbative in the sense that the relevant electron subspace is determined in a self-consistent way. The present work is an extension of previous work by Hainzl, Lewin, S\\'er\\'e, and Solovej where the case of zero temperature was considered.
Ghany, Ahmad; Vassanji, Karim; Kuziemsky, Craig; Keshavjee, Karim
2013-01-01
Electronic prescribing (e-prescribing) is expected to bring many benefits to Canadian healthcare, such as a reduction in errors and adverse drug reactions. As there currently is no functioning e-prescribing system in Canada that is completely electronic, we are unable to evaluate the performance of a live system. An alternative approach is to use simulation modeling for evaluation. We developed two discrete-event simulation models, one of the current handwritten prescribing system and one of a proposed e-prescribing system, to compare the performance of these two systems. We were able to compare the number of processes in each model, workflow efficiency, and the distribution of patients or prescriptions. Although we were able to compare these models to each other, using discrete-event simulation software was challenging. We were limited in the number of variables we could measure. We discovered non-linear processes and feedback loops in both models that could not be adequately represented using discrete-event simulation software. Finally, interactions between entities in both models could not be modeled using this type of software. We have come to the conclusion that a more appropriate approach to modeling both the handwritten and electronic prescribing systems would be to use a complex adaptive systems approach using agent-based modeling or systems-based modeling.
Chiang, Ying-Chih; Meyer, Hans-Dieter; Cederbaum, Lorenz S
2012-01-01
A time-dependent approach for the kinetic energy release (KER) spectrum is developed for a fragmentation of a diatomic molecule after an electronic decay process, e.g. Auger process. It allows one to simulate the time-resolved spectra and provides more insight into the molecular dynamics than the time-independent approach. Detailed analysis of the time-resolved emitted electron and KER spectra sheds light on the interrelation between wave packet dynamics and spectra.
Alternate approaches to future electron-positron linear colliders
Energy Technology Data Exchange (ETDEWEB)
Loew, G.A. [Stanford Univ., CA (United States). Stanford Linear Accelerator Center
1998-07-01
The purpose of this article is two-fold: to review the current international status of various design approaches to the next generation of e{sup +}e{sup {minus}} linear colliders, and on the occasion of his 80th birthday, to celebrate Richard B. Neal`s many contributions to the field of linear accelerators. As it turns out, combining these two tasks is a rather natural enterprise because of Neal`s long professional involvement and insight into many of the problems and options which the international e{sup +}e{sup {minus}} linear collider community is currently studying to achieve a practical design for a future machine.
A Bayesian Shrinkage Approach for AMMI Models.
da Silva, Carlos Pereira; de Oliveira, Luciano Antonio; Nuvunga, Joel Jorge; Pamplona, Andrezza Kéllen Alves; Balestre, Marcio
2015-01-01
Linear-bilinear models, especially the additive main effects and multiplicative interaction (AMMI) model, are widely applicable to genotype-by-environment interaction (GEI) studies in plant breeding programs. These models allow a parsimonious modeling of GE interactions, retaining a small number of principal components in the analysis. However, one aspect of the AMMI model that is still debated is the selection criteria for determining the number of multiplicative terms required to describe the GE interaction pattern. Shrinkage estimators have been proposed as selection criteria for the GE interaction components. In this study, a Bayesian approach was combined with the AMMI model with shrinkage estimators for the principal components. A total of 55 maize genotypes were evaluated in nine different environments using a complete blocks design with three replicates. The results show that the traditional Bayesian AMMI model produces low shrinkage of singular values but avoids the usual pitfalls in determining the credible intervals in the biplot. On the other hand, Bayesian shrinkage AMMI models have difficulty with the credible interval for model parameters, but produce stronger shrinkage of the principal components, converging to GE matrices that have more shrinkage than those obtained using mixed models. This characteristic allowed more parsimonious models to be chosen, and resulted in models being selected that were similar to those obtained by the Cornelius F-test (α = 0.05) in traditional AMMI models and cross validation based on leave-one-out. This characteristic allowed more parsimonious models to be chosen and more GEI pattern retained on the first two components. The resulting model chosen by posterior distribution of singular value was also similar to those produced by the cross-validation approach in traditional AMMI models. Our method enables the estimation of credible interval for AMMI biplot plus the choice of AMMI model based on direct posterior
A Bayesian Shrinkage Approach for AMMI Models.
Directory of Open Access Journals (Sweden)
Carlos Pereira da Silva
Full Text Available Linear-bilinear models, especially the additive main effects and multiplicative interaction (AMMI model, are widely applicable to genotype-by-environment interaction (GEI studies in plant breeding programs. These models allow a parsimonious modeling of GE interactions, retaining a small number of principal components in the analysis. However, one aspect of the AMMI model that is still debated is the selection criteria for determining the number of multiplicative terms required to describe the GE interaction pattern. Shrinkage estimators have been proposed as selection criteria for the GE interaction components. In this study, a Bayesian approach was combined with the AMMI model with shrinkage estimators for the principal components. A total of 55 maize genotypes were evaluated in nine different environments using a complete blocks design with three replicates. The results show that the traditional Bayesian AMMI model produces low shrinkage of singular values but avoids the usual pitfalls in determining the credible intervals in the biplot. On the other hand, Bayesian shrinkage AMMI models have difficulty with the credible interval for model parameters, but produce stronger shrinkage of the principal components, converging to GE matrices that have more shrinkage than those obtained using mixed models. This characteristic allowed more parsimonious models to be chosen, and resulted in models being selected that were similar to those obtained by the Cornelius F-test (α = 0.05 in traditional AMMI models and cross validation based on leave-one-out. This characteristic allowed more parsimonious models to be chosen and more GEI pattern retained on the first two components. The resulting model chosen by posterior distribution of singular value was also similar to those produced by the cross-validation approach in traditional AMMI models. Our method enables the estimation of credible interval for AMMI biplot plus the choice of AMMI model based on direct
Polaron Model of the Formation of Hydrated Electron States
2015-01-01
A computer simulation of the formation of photoexcited electrons in water is performed within the framework of a dynamic model. The obtained results are discussed in comparison with experimental data and theoretical estimates.
Blocking layer modeling for temperature analysis of electron transfer ...
African Journals Online (AJOL)
Blocking layer modeling for temperature analysis of electron transfer rate in quantum dot sensitized solar cells. ... Journal of Fundamental and Applied Sciences ... of the quantum dots and free energy of system and finally the Marcus equation.
Electronic Modeling and Design for Extreme Temperatures Project
National Aeronautics and Space Administration — We are developing CAD tools, models and methodologies for electronics design for circuit operation in extreme environments with focus on very low temperatures...
Hubbard Model Approach to X-ray Spectroscopy
Ahmed, Towfiq
We have implemented a Hubbard model based first-principles approach for real-space calculations of x-ray spectroscopy, which allows one to study excited state electronic structure of correlated systems. Theoretical understanding of many electronic features in d and f electron systems remains beyond the scope of conventional density functional theory (DFT). In this work our main effort is to go beyond the local density approximation (LDA) by incorporating the Hubbard model within the real-space multiple-scattering Green's function (RSGF) formalism. Historically, the first theoretical description of correlated systems was published by Sir Neville Mott and others in 1937. They realized that the insulating gap and antiferromagnetism in the transition metal oxides are mainly caused by the strong on-site Coulomb interaction of the localized unfilled 3d orbitals. Even with the recent progress of first principles methods (e.g. DFT) and model Hamiltonian approaches (e.g., Hubbard-Anderson model), the electronic description of many of these systems remains a non-trivial combination of both. X-ray absorption near edge spectra (XANES) and x-ray emission spectra (XES) are very powerful spectroscopic probes for many electronic features near Fermi energy (EF), which are caused by the on-site Coulomb interaction of localized electrons. In this work we focus on three different cases of many-body effects due to the interaction of localized d electrons. Here, for the first time, we have applied the Hubbard model in the real-space multiple scattering (RSGF) formalism for the calculation of x-ray spectra of Mott insulators (e.g., NiO and MnO). Secondly, we have implemented in our RSGF approach a doping dependent self-energy that was constructed from a single-band Hubbard model for the over doped high-T c cuprate La2-xSrxCuO4. Finally our RSGF calculation of XANES is calculated with the spectral function from Lee and Hedin's charge transfer satellite model. For all these cases our
Modelling and implementing electronic health records in Denmark
DEFF Research Database (Denmark)
Bernstein, Knut; Rasmussen, Morten Bruun; Vingtoft, Søren;
2003-01-01
The Danish Health IT strategy points out that integration between electronic health records (EHR) systems has a high priority. This paper reporst reports new tendencies in modelling and integration platforms globally and how this is reflected in the natinal development.......The Danish Health IT strategy points out that integration between electronic health records (EHR) systems has a high priority. This paper reporst reports new tendencies in modelling and integration platforms globally and how this is reflected in the natinal development....
Modelling and implementing electronic health records in Denmark
DEFF Research Database (Denmark)
Bernstein, Knut; Rasmussen, Morten Bruun; Vingtoft, Søren
2003-01-01
The Danish Health IT strategy points out that integration between electronic health records (EHR) systems has a high priority. This paper reporst reports new tendencies in modelling and integration platforms globally and how this is reflected in the natinal development.......The Danish Health IT strategy points out that integration between electronic health records (EHR) systems has a high priority. This paper reporst reports new tendencies in modelling and integration platforms globally and how this is reflected in the natinal development....
Peculiarities of designing Holistic Electronic Government Services Integration Model
Tadas Limba
2011-01-01
Purpose – the aim ok this paper is to develop a Holistic Electronic Government Services Integration Model which could ensure the efficient integration of electronic government services in the local self-government level. Methodology - the following analyses have been carried out in thirkpaper: theoretical-systematic; normative and conceptual comparative analysis of the researcha A method of modeling has also been applied. Finding – the scientific work analyzes the improvement opportunities of...
Barghouty, A. F.
2013-01-01
Accurate estimates of electron-capture cross sections at energies relevant to ENA modeling (approx. few MeV per nucleon) and for multi-electron ions must rely on detailed, but computationally expensive, quantummechanical description of the collision process. Kuang's semi-classical approach is an elegant and efficient way to arrive at these estimates. Motivated by ENA modeling efforts, we shall briefly present this approach along with sample applications and report on current progress.
Guilhon, I.; Bechstedt, F.; Botti, Silvana; Marques, M.; Teles, L. K.
2017-06-01
We study the incomplete oxidation of graphene or reduction of graphene oxide for hydroxyl and epoxy oxidant groups. While in wet oxidation hydroxyl groups are favorable, in a drier environment an oxygen atom can bridge two neighboring carbon atoms. We model composition variations and structural disorder within a statistical theory, the generalized quasichemical approximation, combined with density functional theory calculations of the local atomic geometries. A generalization of the statistical approach is developed to account for the antiparallel orientation of hydroxyl groups and a fourfold coordination of C atoms. The theoretical framework enables a thermodynamic treatment of graphene oxide as a function of oxygen content, allowing us to derive temperature-composition phase diagrams and investigate possible clustering and segregation. The resulting geometries, local and average electronic structures, and optical absorption spectra are discussed and compared with available experimental data.
Scientific Theories, Models and the Semantic Approach
Directory of Open Access Journals (Sweden)
Décio Krause
2007-12-01
Full Text Available According to the semantic view, a theory is characterized by a class of models. In this paper, we examine critically some of the assumptions that underlie this approach. First, we recall that models are models of something. Thus we cannot leave completely aside the axiomatization of the theories under consideration, nor can we ignore the metamathematics used to elaborate these models, for changes in the metamathematics often impose restrictions on the resulting models. Second, based on a parallel between van Fraassen’s modal interpretation of quantum mechanics and Skolem’s relativism regarding set-theoretic concepts, we introduce a distinction between relative and absolute concepts in the context of the models of a scientific theory. And we discuss the significance of that distinction. Finally, by focusing on contemporary particle physics, we raise the question: since there is no general accepted unification of the parts of the standard model (namely, QED and QCD, we have no theory, in the usual sense of the term. This poses a difficulty: if there is no theory, how can we speak of its models? What are the latter models of? We conclude by noting that it is unclear that the semantic view can be applied to contemporary physical theories.
Energy Technology Data Exchange (ETDEWEB)
Dias, Luís G., E-mail: ldias@ipb.pt [Escola Superior Agrária, Instituto Politécnico de Bragança, Campus Santa Apolónia, 5301-855 Bragança (Portugal); CQ-VR, Centro de Química – Vila Real, University of Trás-os-Montes e Alto Douro, Apartado 1013, 5001-801 Vila Real (Portugal); Veloso, Ana C.A. [Instituto Politécnico de Coimbra, ISEC, DEQB, Rua Pedro Nunes, Quinta da Nora, 3030-199 Coimbra (Portugal); CEB-Centre of Biological Engineering, University of Minho, Campus de Gualtar, 4710-057 Braga (Portugal); Sousa, Mara E.B.C.; Estevinho, Letícia [CIMO-Escola Superior Agrária, Instituto Politécnico de Bragança, Campus Santa Apolónia, 5301-855 Bragança (Portugal); Machado, Adélio A.S.C. [LAQUIPAI – Laboratório de Química Inorgânica Pura e de Aplicação Interdisciplinar, Departamento de Química, Faculdade de Ciências da, Universidade do Porto, Rua Campo Alegre n°. 687, 4169-007 Porto (Portugal); and others
2015-11-05
Nowadays the main honey producing countries require accurate labeling of honey before commercialization, including floral classification. Traditionally, this classification is made by melissopalynology analysis, an accurate but time-consuming task requiring laborious sample pre-treatment and high-skilled technicians. In this work the potential use of a potentiometric electronic tongue for pollinic assessment is evaluated, using monofloral and polyfloral honeys. The results showed that after splitting honeys according to color (white, amber and dark), the novel methodology enabled quantifying the relative percentage of the main pollens (Castanea sp., Echium sp., Erica sp., Eucaliptus sp., Lavandula sp., Prunus sp., Rubus sp. and Trifolium sp.). Multiple linear regression models were established for each type of pollen, based on the best sensors' sub-sets selected using the simulated annealing algorithm. To minimize the overfitting risk, a repeated K-fold cross-validation procedure was implemented, ensuring that at least 10–20% of the honeys were used for internal validation. With this approach, a minimum average determination coefficient of 0.91 ± 0.15 was obtained. Also, the proposed technique enabled the correct classification of 92% and 100% of monofloral and polyfloral honeys, respectively. The quite satisfactory performance of the novel procedure for quantifying the relative pollen frequency may envisage its applicability for honey labeling and geographical origin identification. Nevertheless, this approach is not a full alternative to the traditional melissopalynologic analysis; it may be seen as a practical complementary tool for preliminary honey floral classification, leaving only problematic cases for pollinic evaluation. - Highlights: • Honey's floral origin labeling is a legal requirement. • Melissopalynology analysis usually used to evaluate pollens profile is laborious. • A novel E-tongue based approach is applied to assess pollens
Modelling low energy electron interactions for biomedical uses of radiation
Energy Technology Data Exchange (ETDEWEB)
Fuss, M; Garcia, G [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones CientIficas (CSIC), Serrano 113-bis, 28006 Madrid (Spain); Munoz, A; Oller, J C [Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas (CIEMAT), Avenida Complutense 22, 28040 Madrid (Spain); Blanco, F [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad Complutense de Madrid, Avenida Complutense s.n., 28040 Madrid (Spain); Limao-Vieira, P [Departamento de Fisica, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Huerga, C; Tellez, M [Hospital Universitario La Paz, paseo de la Castellana 261, 28046 Madrid (Spain); Hubin-Fraskin, M J [Department of Chemistry, University of Liege, 4000 Liege 1 (Belgium); Nixon, K; Brunger, M, E-mail: g.garcia@imaff.cfmac.csic.e [School of Chemistry, Physics and Earth Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia)
2009-11-15
Current radiation based medical applications in the field of radiotherapy, radio-diagnostic and radiation protection require modelling single particle interactions at the molecular level. Due to their relevance in radiation damage to biological systems, special attention should be paid to include the effect of low energy secondary electrons. In this study we present a single track simulation procedure for photons and electrons which is based on reliable experimental and theoretical cross section data and the energy loss distribution functions derived from our experiments. The effect of including secondary electron interactions in this model will be discussed.
Pudlak, M; Nazmitdinov, R G; Pincak, R
2011-01-01
Creation of electron or exciton by external fields in a system with initially statistically independent unrelaxed vibrational modes leads to an initial condition term. The contribution of this term in the time convolution generalized master equation approach is studied in second order of the perturbation theory for electron-phonon coupling in the parth integral formalism. The developed approach, applied for analysis of dynamics in the photosynthetic reaction center, exhibits the key role of the initial condition term at the primary stage of electron transfer.
Modeling Deterministic Chaos Using Electronic Circuits
Directory of Open Access Journals (Sweden)
T. Gotthans
2011-06-01
Full Text Available This paper brings a note on systematic circuit synthesis methods for modeling the dynamical systems given by mathematical model. Both classical synthesis and integrator based method is demonstrated via the relatively complicated real physical systems with possible chaotic solution. A variety of the different active building blocks are utilized to make the final circuits as simple as possible while preserving easily measurable voltage-mode state variables. Brief experimental verification, i.e. oscilloscope screenshots, is presented. The observed attractors have some structural stability and good relationship to their numerically integrated counterparts.
Multiscale Model Approach for Magnetization Dynamics Simulations
De Lucia, Andrea; Tretiakov, Oleg A; Kläui, Mathias
2016-01-01
Simulations of magnetization dynamics in a multiscale environment enable rapid evaluation of the Landau-Lifshitz-Gilbert equation in a mesoscopic sample with nanoscopic accuracy in areas where such accuracy is required. We have developed a multiscale magnetization dynamics simulation approach that can be applied to large systems with spin structures that vary locally on small length scales. To implement this, the conventional micromagnetic simulation framework has been expanded to include a multiscale solving routine. The software selectively simulates different regions of a ferromagnetic sample according to the spin structures located within in order to employ a suitable discretization and use either a micromagnetic or an atomistic model. To demonstrate the validity of the multiscale approach, we simulate the spin wave transmission across the regions simulated with the two different models and different discretizations. We find that the interface between the regions is fully transparent for spin waves with f...
Towards Novel Energy Solutions - an Electronic/Atomistic Simulation Approach
Dong, Rui
This thesis focuses on computer modeling and multi-scale simulations of new materials that can potentially be used in novel energy applications, i.e., the dye molecules in dye-sensitizedsolar- cells and polymers for the capacitive energy storage. The aim is to understand physical properties of existing materials and then to find ways to improve them. (Abstract shortened by ProQuest.).
Photoemission in strongly correlated crystalline f-electron systems: A need for a new approach
Energy Technology Data Exchange (ETDEWEB)
Arko, A.J.; Joyce, J.J.; Sarrao, J. [and others
1998-12-01
The unusual properties of heavy fermion (or heavy electron) materials have sparked an avalanche of research over the last two decades in order to understand the basic phenomena responsible for these properties. Photoelectron spectroscopy (often referred to as PES in the following sections), the most direct measurement of the electronic structure of a material, should in principle be able to shed considerable light on this matter. In general the distinction between a localized and a band-like state is trivially observed in band dispersion. Much of the past work was performed on poly-crystalline samples, scraped in-situ to expose a clean surface for PES. There have since been considerable advances both in the quality of specimens as well as experimental resolution, which raise questions regarding these conclusions. Much of the past work on poly-crystalline samples has been reported in several review articles, most notably Allen et al., and it is not necessary here to review those efforts again, with the exception of subsequent work performed at high resolution. The primary focus of the present review will be on new measurements obtained on single crystals, cleaved or prepared in situ and measured at high resolution, which seem to suggest that agreement with the GS and NCA approximations is less than perfect, and that perhaps the starting models need to be modified, or that even an entirely new approach is called for. Of the promising new models the Periodic Anderson Model is most closely related to the SIM. Indeed, at high temperatures it reverts to the SIM. However, the charge polaron model of Liu (1997) as well as the two-electron band model of Sheng and Cooper (1995) cannot yet be ruled out. Inasmuch as the bulk of the single crystal work was performed by the Los Alamos group, this review will draw heavily on those results. Moreover, since the GS and NCA approximations represent the most comprehensive and widely accepted treatment of heavy fermion PES, it is only
Continuum modeling an approach through practical examples
Muntean, Adrian
2015-01-01
This book develops continuum modeling skills and approaches the topic from three sides: (1) derivation of global integral laws together with the associated local differential equations, (2) design of constitutive laws and (3) modeling boundary processes. The focus of this presentation lies on many practical examples covering aspects such as coupled flow, diffusion and reaction in porous media or microwave heating of a pizza, as well as traffic issues in bacterial colonies and energy harvesting from geothermal wells. The target audience comprises primarily graduate students in pure and applied mathematics as well as working practitioners in engineering who are faced by nonstandard rheological topics like those typically arising in the food industry.
A Multivariate Approach to Functional Neuro Modeling
DEFF Research Database (Denmark)
Mørch, Niels J.S.
1998-01-01
This Ph.D. thesis, A Multivariate Approach to Functional Neuro Modeling, deals with the analysis and modeling of data from functional neuro imaging experiments. A multivariate dataset description is provided which facilitates efficient representation of typical datasets and, more importantly...... and overall conditions governing the functional experiment, via associated micro- and macroscopic variables. The description facilitates an efficient microscopic re-representation, as well as a handle on the link between brain and behavior; the latter is achieved by hypothesizing variations in the micro...... a generalization theoretical framework centered around measures of model generalization error. - Only few, if any, examples of the application of generalization theory to functional neuro modeling currently exist in the literature. - Exemplification of the proposed generalization theoretical framework...
Interfacial Fluid Mechanics A Mathematical Modeling Approach
Ajaev, Vladimir S
2012-01-01
Interfacial Fluid Mechanics: A Mathematical Modeling Approach provides an introduction to mathematical models of viscous flow used in rapidly developing fields of microfluidics and microscale heat transfer. The basic physical effects are first introduced in the context of simple configurations and their relative importance in typical microscale applications is discussed. Then,several configurations of importance to microfluidics, most notably thin films/droplets on substrates and confined bubbles, are discussed in detail. Topics from current research on electrokinetic phenomena, liquid flow near structured solid surfaces, evaporation/condensation, and surfactant phenomena are discussed in the later chapters. This book also: Discusses mathematical models in the context of actual applications such as electrowetting Includes unique material on fluid flow near structured surfaces and phase change phenomena Shows readers how to solve modeling problems related to microscale multiphase flows Interfacial Fluid Me...
Systematic approach to MIS model creation
Directory of Open Access Journals (Sweden)
Macura Perica
2004-01-01
Full Text Available In this paper-work, by application of basic principles of general theory of system (systematic approach, we have formulated a model of marketing information system. Bases for research were basic characteristics of systematic approach and marketing system. Informational base for management of marketing system, i.e. marketing instruments was presented in a way that the most important information for decision making were listed per individual marketing mix instruments. In projected model of marketing information system, information listed in this way create a base for establishing of data bases, i.e. bases of information (data bases of: product, price, distribution, promotion. This paper-work gives basic preconditions for formulation and functioning of the model. Model was presented by explication of elements of its structure (environment, data bases operators, analysts of information system, decision makers - managers, i.e. input, process, output, feedback and relations between these elements which are necessary for its optimal functioning. Beside that, here are basic elements for implementation of the model into business system, as well as conditions for its efficient functioning and development.
IONONEST—A Bayesian approach to modeling the lower ionosphere
Martin, Poppy L.; Scaife, Anna M. M.; McKay, Derek; McCrea, Ian
2016-08-01
Obtaining high-resolution electron density height profiles for the D region of the ionosphere as a well-sampled function of time is difficult for most methods of ionospheric measurement. Here we present a new method of using multifrequency riometry data for producing D region height profiles via inverse methods. To obtain these profiles, we use the nested sampling technique, implemented through our code, IONONEST. We demonstrate this approach using new data from the Kilpisjärvi Atmospheric Imaging Receiver Array (KAIRA) instrument and consider two electron density models. We compare the recovered height profiles from the KAIRA data with those from incoherent scatter radar using data from the European Incoherent Scatter Facility (EISCAT) instrument and find that there is good agreement between the two techniques, allowing for instrumental differences.
Teaching Electronic Literacy A Concepts-Based Approach for School Library Media Specialists
Craver, Kathleen W
1997-01-01
School library media specialists will find this concepts-based approach to teaching electronic literacy an indispensable basic tool for instructing students and teachers. It provides step-by-step instruction on how to find and evaluate needed information from electronic databases and the Internet, how to formulate successful electronic search strategies and retrieve relevant results, and how to interpret and critically analyze search results. The chapters contain a suggested lesson plan and sample assignments for the school library media specialist to use in teaching electronic literacy skills
New Statistical Multiparticle Approach to the Acceleration of Electrons by the Ion Field in Plasmas
Directory of Open Access Journals (Sweden)
Eugene Oks
2010-01-01
Full Text Available The phenomenon of the acceleration of the (perturbing electrons by the ion field (AEIF significantly reduces Stark widths and shifts in plasmas of relatively high densities and/or relatively low temperature. Our previous analytical calculations of the AEIF were based on the dynamical treatment: the starting point was the ion-microfield-caused changes of the trajectories and velocities of individual perturbing electrons. In the current paper, we employ a statistical approach: the starting point is the electron velocity distribution function modified by the ion microfield. The latter had been calculated by Romanovsky and Ebeling in the multiparticle description of the ion microfield. The result shows again the reduction of the electron Stark broadening. Thus two totally different analytical approaches (dynamical and statistical agree with each other and therefore disprove the corresponding recent fully-numerical simulations by Stambulchik et al. that claimed an increase of the electron Stark broadening.
STEADY-STATE MODEL OF SOLAR WIND ELECTRONS REVISITED
Energy Technology Data Exchange (ETDEWEB)
Yoon, Peter H.; Kim, Sunjung; Choe, G. S., E-mail: yoonp@umd.edu [School of Space Research, Kyung Hee University, Yongin, Gyeonggi 446-701 (Korea, Republic of)
2015-10-20
In a recent paper, Kim et al. put forth a steady-state model for the solar wind electrons. The model assumed local equilibrium between the halo electrons, characterized by an intermediate energy range, and the whistler-range fluctuations. The basic wave–particle interaction is assumed to be the cyclotron resonance. Similarly, it was assumed that a dynamical steady state is established between the highly energetic superhalo electrons and high-frequency Langmuir fluctuations. Comparisons with the measured solar wind electron velocity distribution function (VDF) during quiet times were also made, and reasonable agreements were obtained. In such a model, however, only the steady-state solution for the Fokker–Planck type of electron particle kinetic equation was considered. The present paper complements the previous analysis by considering both the steady-state particle and wave kinetic equations. It is shown that the model halo and superhalo electron VDFs, as well as the assumed wave intensity spectra for the whistler and Langmuir fluctuations, approximately satisfy the quasi-linear wave kinetic equations in an approximate sense, thus further validating the local equilibrium model constructed in the paper by Kim et al.
Electronic Warfare in Army Models - A Survey.
1980-08-01
Improvement Program (AMIP), Joint (Army, AF, Marines) EW Center, and SAGA (Studies, Analysis, and Gaming Agency) of the Joint Chiefs of Staff to identify an...Virginia, January, 1973. 5. Catalog of Wargaming and Military Simulation Models, 7th Edition, SAGA 180-77, Studies, Analysis, and Gaming Agency, Organization...snow/sleet. It can simulate nighttime with full moon and twilight , smoke and dust as they affect the target acquisition capability of an RPV-type device
Adiabatic potential energy curves of long-range Rydberg molecules: Two-electron R-matrix approach
Tarana, Michal
2016-01-01
We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. Only diatomic molecules are considered. The method is based on a two-electron \\rmath approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via multichannel version of the Coulomb Green's function. This approach is put into a test by its application to a study of Rydberg states of the hydrogen molecule for internuclear distances $R$ from 20 to 400 bohrs and energies corresponding to $n$ from 3 to 22. The results are compared with previous quantum chemical calculations (lower quantum numbers $n$) and computations based on contact potential models (higher quantum numbers $n$).
Canola, Sofia; Pecoraro, Claudia; Negri, Fabrizia
2016-10-01
Hole transport properties are modeled for two polymorphs of pentacene: the single crystal polymorph and the thin film polymorph relevant for organic thin-film transistor applications. Electronic couplings are evaluated in the standard dimer approach but also considering a cluster approach in which the central molecule is surrounded by a large number of molecules quantum-chemically described. The effective electronic couplings suitable for the parametrization of a tight-binding model are derived either from the orthogonalization scheme limited to HOMO orbitals and from the orthogonalization of the full basis of molecular orbitals. The angular dependent mobilities estimated for the two polymorphs using the predicted pattern of couplings display different anisotropy characteristics as suggested from experimental investigations.
Hendrickson, Heidi Phillips
technological design and development. Time dependent perturbation theory, employed by non-equilibrium Green's function formalism, is utilized to study the effect of quantum coherences on electron transport and the effect of symmetry breaking on the electronic spectra of model molecular junctions. The fourth part of this thesis presents the design of a physical chemistry course based on a pedagogical approach called Writing-to-Teach. The nature of inaccuracies expressed in student-generated explanations of quantum chemistry topics, and the ability of a peer review process to engage these inaccuracies, is explored within this context.
Regularization of turbulence - a comprehensive modeling approach
Geurts, B. J.
2011-12-01
Turbulence readily arises in numerous flows in nature and technology. The large number of degrees of freedom of turbulence poses serious challenges to numerical approaches aimed at simulating and controlling such flows. While the Navier-Stokes equations are commonly accepted to precisely describe fluid turbulence, alternative coarsened descriptions need to be developed to cope with the wide range of length and time scales. These coarsened descriptions are known as large-eddy simulations in which one aims to capture only the primary features of a flow, at considerably reduced computational effort. Such coarsening introduces a closure problem that requires additional phenomenological modeling. A systematic approach to the closure problem, know as regularization modeling, will be reviewed. Its application to multiphase turbulent will be illustrated in which a basic regularization principle is enforced to physically consistently approximate momentum and scalar transport. Examples of Leray and LANS-alpha regularization are discussed in some detail, as are compatible numerical strategies. We illustrate regularization modeling to turbulence under the influence of rotation and buoyancy and investigate the accuracy with which particle-laden flow can be represented. A discussion of the numerical and modeling errors incurred will be given on the basis of homogeneous isotropic turbulence.
Ferromagnetism in Electronic Models for Manganites
Riera, Jose; Hallberg, Karen; Dagotto, Elbio
1996-01-01
Ground state properties of the Kondo model for manganese oxides in one dimension are studied using numerical techniques. The large Hund coupling ($J_{H}$) limit is specially analyzed. A robust region of fully saturated ferromagnetism (FM) is identified at all densities. For open boundary conditions it is shown exactly that the ground state is FM at $J_{H} = \\infty$. Hole-spin phase separation competing with FM was also observed when a large exchange $J$ between the $Mn^{3+}$ ions is used. As ...
Tunneling of electrons via rotor-stator molecular interfaces: combined ab initio and model study
Petreska, Irina; Pejov, Ljupco; Kocarev, Ljupco
2015-01-01
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different shapes of tunneling barriers. Together with a rectangular barrier, we also consider a sinusoidal shape that captures the effects of the molecular internal structure more realistically. Quasiclassical approach with the Simmons' formula for current density is implemented. Special attention is paid on conformational dependence of the tunneling current. Our results confirm that the presence of the side aldehyde group enhances the interesting electronic properties of the pure anthracene molecule, making it a bistable system with geometry dependent transport properties. We also investigate the transition voltage and we show that confirmation dependent field emission could be observed in these molecular interfaces at realistically low voltages. The present study accompanies our previ...
Garashchuk, Sophya; Jakowski, Jacek; Wang, Lei; Sumpter, Bobby G
2013-12-10
A massively parallel, direct quantum molecular dynamics method is described. The method combines a quantum trajectory (QT) representation of the nuclear wave function discretized into an ensemble of trajectories with an electronic structure (ES) description of electrons, namely using the density functional tight binding (DFTB) theory. Quantum nuclear effects are included into the dynamics of the nuclei via quantum corrections to the classical forces. To reduce computational cost and increase numerical accuracy, the quantum corrections to dynamics resulting from localization of the nuclear wave function are computed approximately and included into selected degrees of freedom representing light particles where the quantum effects are expected to be the most pronounced. A massively parallel implementation, based on the message passing interface allows for efficient simulations of ensembles of thousands of trajectories at once. The QTES-DFTB dynamics approach is employed to study the role of quantum nuclear effects on the interaction of hydrogen with a model graphene sheet, revealing that neglect of nuclear effects can lead to an overestimation of adsorption.
Chen, Duan; Wei, Guo-Wei
2010-01-01
The miniaturization of nano-scale electronic devices, such as metal oxide semiconductor field effect transistors (MOSFETs), has given rise to a pressing demand in the new theoretical understanding and practical tactic for dealing with quantum mechanical effects in integrated circuits. Modeling and simulation of this class of problems have emerged as an important topic in applied and computational mathematics. This work presents mathematical models and computational algorithms for the simulation of nano-scale MOSFETs. We introduce a unified two-scale energy functional to describe the electrons and the continuum electrostatic potential of the nano-electronic device. This framework enables us to put microscopic and macroscopic descriptions in an equal footing at nano scale. By optimization of the energy functional, we derive consistently-coupled Poisson-Kohn-Sham equations. Additionally, layered structures are crucial to the electrostatic and transport properties of nano transistors. A material interface model is proposed for more accurate description of the electrostatics governed by the Poisson equation. Finally, a new individual dopant model that utilizes the Dirac delta function is proposed to understand the random doping effect in nano electronic devices. Two mathematical algorithms, the matched interface and boundary (MIB) method and the Dirichlet-to-Neumann mapping (DNM) technique, are introduced to improve the computational efficiency of nano-device simulations. Electronic structures are computed via subband decomposition and the transport properties, such as the I-V curves and electron density, are evaluated via the non-equilibrium Green's functions (NEGF) formalism. Two distinct device configurations, a double-gate MOSFET and a four-gate MOSFET, are considered in our three-dimensional numerical simulations. For these devices, the current fluctuation and voltage threshold lowering effect induced by the discrete dopant model are explored. Numerical convergence
Chen, Duan; Wei, Guo-Wei
2010-06-01
The miniaturization of nano-scale electronic devices, such as metal oxide semiconductor field effect transistors (MOSFETs), has given rise to a pressing demand in the new theoretical understanding and practical tactic for dealing with quantum mechanical effects in integrated circuits. Modeling and simulation of this class of problems have emerged as an important topic in applied and computational mathematics. This work presents mathematical models and computational algorithms for the simulation of nano-scale MOSFETs. We introduce a unified two-scale energy functional to describe the electrons and the continuum electrostatic potential of the nano-electronic device. This framework enables us to put microscopic and macroscopic descriptions in an equal footing at nano-scale. By optimization of the energy functional, we derive consistently coupled Poisson-Kohn-Sham equations. Additionally, layered structures are crucial to the electrostatic and transport properties of nano-transistors. A material interface model is proposed for more accurate description of the electrostatics governed by the Poisson equation. Finally, a new individual dopant model that utilizes the Dirac delta function is proposed to understand the random doping effect in nano-electronic devices. Two mathematical algorithms, the matched interface and boundary (MIB) method and the Dirichlet-to-Neumann mapping (DNM) technique, are introduced to improve the computational efficiency of nano-device simulations. Electronic structures are computed via subband decomposition and the transport properties, such as the I- V curves and electron density, are evaluated via the non-equilibrium Green's functions (NEGF) formalism. Two distinct device configurations, a double-gate MOSFET and a four-gate MOSFET, are considered in our three-dimensional numerical simulations. For these devices, the current fluctuation and voltage threshold lowering effect induced by the discrete dopant model are explored. Numerical
Modeling the customer in electronic commerce.
Helander, M G; Khalid, H M
2000-12-01
This paper reviews interface design of web pages for e-commerce. Different tasks in e-commerce are contrasted. A systems model is used to illustrate the information flow between three subsystems in e-commerce: store environment, customer, and web technology. A customer makes several decisions: to enter the store, to navigate, to purchase, to pay, and to keep the merchandize. This artificial environment must be designed so that it can support customer decision-making. To retain customers it must be pleasing and fun, and create a task with natural flow. Customers have different needs, competence and motivation, which affect decision-making. It may therefore be important to customize the design of the e-store environment. Future ergonomics research will have to investigate perceptual aspects, such as presentation of merchandize, and cognitive issues, such as product search and navigation, as well as decision making while considering various economic parameters. Five theories on e-commerce research are presented.
Merging Digital Surface Models Implementing Bayesian Approaches
Sadeq, H.; Drummond, J.; Li, Z.
2016-06-01
In this research different DSMs from different sources have been merged. The merging is based on a probabilistic model using a Bayesian Approach. The implemented data have been sourced from very high resolution satellite imagery sensors (e.g. WorldView-1 and Pleiades). It is deemed preferable to use a Bayesian Approach when the data obtained from the sensors are limited and it is difficult to obtain many measurements or it would be very costly, thus the problem of the lack of data can be solved by introducing a priori estimations of data. To infer the prior data, it is assumed that the roofs of the buildings are specified as smooth, and for that purpose local entropy has been implemented. In addition to the a priori estimations, GNSS RTK measurements have been collected in the field which are used as check points to assess the quality of the DSMs and to validate the merging result. The model has been applied in the West-End of Glasgow containing different kinds of buildings, such as flat roofed and hipped roofed buildings. Both quantitative and qualitative methods have been employed to validate the merged DSM. The validation results have shown that the model was successfully able to improve the quality of the DSMs and improving some characteristics such as the roof surfaces, which consequently led to better representations. In addition to that, the developed model has been compared with the well established Maximum Likelihood model and showed similar quantitative statistical results and better qualitative results. Although the proposed model has been applied on DSMs that were derived from satellite imagery, it can be applied to any other sourced DSMs.
MERGING DIGITAL SURFACE MODELS IMPLEMENTING BAYESIAN APPROACHES
Directory of Open Access Journals (Sweden)
H. Sadeq
2016-06-01
Full Text Available In this research different DSMs from different sources have been merged. The merging is based on a probabilistic model using a Bayesian Approach. The implemented data have been sourced from very high resolution satellite imagery sensors (e.g. WorldView-1 and Pleiades. It is deemed preferable to use a Bayesian Approach when the data obtained from the sensors are limited and it is difficult to obtain many measurements or it would be very costly, thus the problem of the lack of data can be solved by introducing a priori estimations of data. To infer the prior data, it is assumed that the roofs of the buildings are specified as smooth, and for that purpose local entropy has been implemented. In addition to the a priori estimations, GNSS RTK measurements have been collected in the field which are used as check points to assess the quality of the DSMs and to validate the merging result. The model has been applied in the West-End of Glasgow containing different kinds of buildings, such as flat roofed and hipped roofed buildings. Both quantitative and qualitative methods have been employed to validate the merged DSM. The validation results have shown that the model was successfully able to improve the quality of the DSMs and improving some characteristics such as the roof surfaces, which consequently led to better representations. In addition to that, the developed model has been compared with the well established Maximum Likelihood model and showed similar quantitative statistical results and better qualitative results. Although the proposed model has been applied on DSMs that were derived from satellite imagery, it can be applied to any other sourced DSMs.
The Jupiter ONERA Electron (JOE) and Jupiter ONERA Proton (JOP) specification models
Bourdarie, , S.; Sicard-Piet, A.
2008-09-01
The use of recent improvement in the understanding of the Jovian radiation belt structure has allowed to develop a more accurate engineering model of the Jovian electron and proton radiation belts. The basic idea was to combine the results of the Salammbô code when available (for proton and electron species) with the Divine and Garret model 1983 and/or with GIRE. The advantage of such an approach was that the resulting model is global in term of spatial and energy coverage, is optimised inside Europa orbit (the Divine and Garret model is not accurate inside Io orbit due to poor in-situ data there - note that inside Io is the region where ionizing radiation fluxes are maximum) and take advantage of the two models. The resulting JOE-JOP models will be presented, pro and cons will be listed and commented. Finally future plans to upgrade these models will be given.
Numerical modeling of electron-beam welding of dissimilar metals
Krektuleva, R. A.; Cherepanov, O. I.; Cherepanov, R. O.
2016-11-01
This paper is devoted to numerical modeling of heat transfer processes and estimation of thermal stresses in weld seams created by electron beam welding of heterogeneous metals. The mathematical model is based on a system of equations that includes the Lagrange's variational equation of theory of plasticity and variational equation of M. Biot's principle to simulate the heat transfer processes. The two-dimensional problems (plane strain and plane stress) are considered for estimation of thermal stresses in welds considering differences of mechanical properties of welded materials. The model is developed for simulation of temperature fields and stresses during electron beam welding.
Modified binary encounter Bethe model for electron-impact ionization
Guerra, M; Indelicato, P; Santos, J P
2013-01-01
Theoretical expressions for ionization cross sections by electron impact based on the binary encounter Bethe (BEB) model, valid from ionization threshold up to relativistic energies, are proposed. The new modified BEB (MBEB) and its relativistic counterpart (MRBEB) expressions are simpler than the BEB (nonrelativistic and relativistic) expressions because they require only one atomic parameter, namely the binding energy of the electrons to be ionized, and use only one scaling term for the ionization of all sub-shells. The new models are used to calculate the K-, L- and M-shell ionization cross sections by electron impact for several atoms with Z from 6 to 83. Comparisons with all, to the best of our knowledge, available experimental data show that this model is as good or better than other models, with less complexity.
Relativistic models for quasielastic electron and neutrino-nucleus scattering
Directory of Open Access Journals (Sweden)
Meucci Andrea
2012-12-01
Full Text Available Relativistic models developed within the framework of the impulse approximation for quasielastic (QE electron scattering and successfully tested in comparison with electron-scattering data have been extended to neutrino-nucleus scattering. Different descriptions of final-state interactions (FSI in the inclusive scattering are compared. In the relativistic Green’s function (RGF model FSI are described consistently with the exclusive scattering using a complex optical potential. In the relativistic mean field (RMF model FSI are described by the same RMF potential which gives the bound states. The results of the models are compared for electron and neutrino scattering and, for neutrino scattering, with the recently measured charged-current QE (CCQE MiniBooNE cross sections.
A conceptual model for assessing the impact of electronic procurement
Boer, de Luitzen; Harink, Jeroen; Heijboer, Govert
2002-01-01
This paper aims to contribute to the development of a conceptual model for studying the direct and indirect impact of various forms of electronic procurement (EP) on a firm's integral purchasing (-related) costs. The model builds on existing classifications of purchasing-related costs and benefits a
Modeling paraxial wave propagation in free-electron laser oscillators
Karssenberg, J.G.; van der Slot, Petrus J.M.; Volokhine, I.; Verschuur, Jeroen W.J.; Boller, Klaus J.
2006-01-01
Modeling free-electron laser (FEL) oscillators requires calculation of both the light-beam interaction within the undulator and the light propagation outside the undulator. We have developed a paraxial optical propagation code that can be combined with various existing models of gain media, for
Modeling paraxial wave propagation in free-electron laser oscillators
Karssenberg, J.G.; Slot, van der P.J.M.; Volokhine, I.V.; Verschuur, J.W.J.; Boller, K.J.
2006-01-01
Modeling free-electron laser (FEL) oscillators requires calculation of both the light-beam interaction within the undulator and the light propagation outside the undulator. We have developed a paraxial optical propagation code that can be combined with various existing models of gain media, for exam
Battiato, Marco; Aguilera, Irene; Sánchez-Barriga, Jaime
2017-07-17
Quantum-phase transitions between trivial insulators and topological insulators differ from ordinary metal-insulator transitions in that they arise from the inversion of the bulk band structure due to strong spin-orbit coupling. Such topological phase transitions are unique in nature as they lead to the emergence of topological surface states which are characterized by a peculiar spin texture that is believed to play a central role in the generation and manipulation of dissipationless surface spin currents on ultrafast timescales. Here, we provide a generalized G W +Boltzmann approach for the description of ultrafast dynamics in topological insulators driven by electron-electron and electron-phonon scatterings. Taking the prototypical insulator Bi 2 Te 3 as an example, we test the robustness of our approach by comparing the theoretical prediction to results of time- and angle-resolved photoemission experiments. From this comparison, we are able to demonstrate the crucial role of the excited spin texture in the subpicosecond relaxation of transient electrons, as well as to accurately obtain the magnitude and strength of electron-electron and electron-phonon couplings. Our approach could be used as a generalized theory for three-dimensional topological insulators in the bulk-conducting transport regime, paving the way for the realization of a unified theory of ultrafast dynamics in topological materials.
A new approach for Bayesian model averaging
Institute of Scientific and Technical Information of China (English)
TIAN XiangJun; XIE ZhengHui; WANG AiHui; YANG XiaoChun
2012-01-01
Bayesian model averaging (BMA) is a recently proposed statistical method for calibrating forecast ensembles from numerical weather models.However,successful implementation of BMA requires accurate estimates of the weights and variances of the individual competing models in the ensemble.Two methods,namely the Expectation-Maximization (EM) and the Markov Chain Monte Carlo (MCMC) algorithms,are widely used for BMA model training.Both methods have their own respective strengths and weaknesses.In this paper,we first modify the BMA log-likelihood function with the aim of removing the additional limitation that requires that the BMA weights add to one,and then use a limited memory quasi-Newtonian algorithm for solving the nonlinear optimization problem,thereby formulating a new approach for BMA (referred to as BMA-BFGS).Several groups of multi-model soil moisture simulation experiments from three land surface models show that the performance of BMA-BFGS is similar to the MCMC method in terms of simulation accuracy,and that both are superior to the EM algorithm.On the other hand,the computational cost of the BMA-BFGS algorithm is substantially less than for MCMC and is almost equivalent to that for EM.
Density-dependent electron transport and precise modeling of GaN high electron mobility transistors
Energy Technology Data Exchange (ETDEWEB)
Bajaj, Sanyam, E-mail: bajaj.10@osu.edu; Shoron, Omor F.; Park, Pil Sung; Krishnamoorthy, Sriram; Akyol, Fatih; Hung, Ting-Hsiang [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210 (United States); Reza, Shahed; Chumbes, Eduardo M. [Raytheon Integrated Defense Systems, Andover, Massachusetts 01810 (United States); Khurgin, Jacob [Department of Electrical and Computer Engineering, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Rajan, Siddharth [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210 (United States); Department of Material Science and Engineering, The Ohio State University, Columbus, Ohio 43210 (United States)
2015-10-12
We report on the direct measurement of two-dimensional sheet charge density dependence of electron transport in AlGaN/GaN high electron mobility transistors (HEMTs). Pulsed IV measurements established increasing electron velocities with decreasing sheet charge densities, resulting in saturation velocity of 1.9 × 10{sup 7 }cm/s at a low sheet charge density of 7.8 × 10{sup 11 }cm{sup −2}. An optical phonon emission-based electron velocity model for GaN is also presented. It accommodates stimulated longitudinal optical (LO) phonon emission which clamps the electron velocity with strong electron-phonon interaction and long LO phonon lifetime in GaN. A comparison with the measured density-dependent saturation velocity shows that it captures the dependence rather well. Finally, the experimental result is applied in TCAD-based device simulator to predict DC and small signal characteristics of a reported GaN HEMT. Good agreement between the simulated and reported experimental results validated the measurement presented in this report and established accurate modeling of GaN HEMTs.
Kinetic modelling of runaway electrons in dynamic scenarios
Stahl, A; Papp, G; Landreman, M; Fülöp, T
2016-01-01
Improved understanding of runaway-electron formation and decay processes are of prime interest for the safe operation of large tokamaks, and the dynamics of the runaway electrons during dynamical scenarios such as disruptions are of particular concern. In this paper, we present kinetic modelling of scenarios with time-dependent plasma parameters; in particular, we investigate hot-tail runaway generation during a rapid drop in plasma temperature. With the goal of studying runaway-electron generation with a self-consistent electric-field evolution, we also discuss the implementation of a conservative collision operator and demonstrate its properties. An operator for avalanche runaway-electron generation, which takes the energy dependence of the scattering cross section and the runaway distribution into account, is investigated. We show that the simpler avalanche model of Rosenbluth & Putvinskii [Nucl. Fusion 37, 1355 (1997)] can give very inaccurate results for the avalanche growth rate (either lower or hig...
Multiscale modelling of charge transport in organic electronic materials
Nelson, Jenny
2010-03-01
Charge transport in disordered organic semiconductors is controlled by a complex combination of phenomena that span a range of length and time scales. As a result, it is difficult to rationalize charge transport properties in terms of material parameters. Until now, efforts to improve charge mobilities in molecular semiconductors have proceeded largely by trial and error rather than through systematic design. However, recent developments have enabled the first predictive simulation studies of charge transport in disordered organic semiconductors. In this presentation we will show how a set of computational methods, namely molecular modelling methods to simulate molecular packing, quantum chemical calculations of charge transfer rates, and Monte Carlo simulations of charge transport can be used to reproduce experimental charge mobilities with few or no fitting parameters. Using case studies, we will show how such simulations can explain the relative values of electron and hole mobility and the effects of grain size, side chains and polymer molecular weight on charge mobility. Although currently applied to material systems of relatively high symmetry or well defined structure, this approach can be developed to address more complex systems such as multicomponent solids and conjugated polymers.
Electron Transport through Models for Small-World Nanomaterials
Solomon, Lazarus; Novotny, Mark
2008-03-01
We investigate the quantum transport of (spinless) electrons through simplified models related to small-world nanomaterials. We employ a tight-binding Hamiltonian, and obtain the transmission coefficient from a matrix solution of the associated time-independent Schrödinger Equation. The system studied corresponds to d=1 semi-infinite input and output leads, connected to a `blob' of N atoms. We first present exact results for N inter-connected atoms, a fully-connected graph. The exact solution, for any N, is given both for symmetric and non-symmetric connections between the `blob' and the input/output. We then present numerical results obtained by removing some of the connections within the N-site `blob', thereby approaching transport through a small-world nanomaterial [1-4]. [1] S. Caliskan, M.A. Novotny, and J.I. Cerd'a, J. Appl. Phys., 102, 013707 (2007). [2] M.A. Novotny et al., J. Appl. Phys., 97, 10B309 (2005). [3] M.A. Novotny and S.M. Wheeler, Braz. J. Physics 34, 395 (2004). [4] J. Yancey, M.A. Novotny, and S.R. Gwaltney, 2008 March Meeting presentation.
A hyperbolic-equation system approach for magnetized electron fluids in quasi-neutral plasmas
Energy Technology Data Exchange (ETDEWEB)
Kawashima, Rei, E-mail: kawashima@al.t.u-tokyo.ac.jp [Department of Aeronautics and Astronautics, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan); Komurasaki, Kimiya, E-mail: komurasaki@k.u-tokyo.ac.jp [Department of Advanced Energy, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8561 (Japan); Schönherr, Tony, E-mail: schoenherr@al.u-tokyo.ac.jp [Department of Aeronautics and Astronautics, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan)
2015-03-01
A new approach using a hyperbolic-equation system (HES) is proposed to solve for the electron fluids in quasi-neutral plasmas. The HES approach avoids treatments of cross-diffusion terms which cause numerical instabilities in conventional approaches using an elliptic equation (EE). A test calculation reveals that the HES approach can robustly solve problems of strong magnetic confinement by using an upwind method. The computation time of the HES approach is compared with that of the EE approach in terms of the size of the problem and the strength of magnetic confinement. The results indicate that the HES approach can be used to solve problems in a simple structured mesh without increasing computational time compared to the EE approach and that it features fast convergence in conditions of strong magnetic confinement.
USign--a security enhanced electronic consent model.
Li, Yanyan; Xie, Mengjun; Bian, Jiang
2014-01-01
Electronic consent becomes increasingly popular in the healthcare sector given the many benefits it provides. However, security concerns, e.g., how to verify the identity of a person who is remotely accessing the electronic consent system in a secure and user-friendly manner, also arise along with the popularity of electronic consent. Unfortunately, existing electronic consent systems do not pay sufficient attention to those issues. They mainly rely on conventional password based authentication to verify the identity of an electronic consent user, which is far from being sufficient given that identity theft threat is real and significant in reality. In this paper, we present a security enhanced electronic consent model called USign. USign enhances the identity protection and authentication for electronic consent systems by leveraging handwritten signatures everyone is familiar with and mobile computing technologies that are becoming ubiquitous. We developed a prototype of USign and conducted preliminary evaluation on accuracy and usability of signature verification. Our experimental results show the feasibility of the proposed model.
Theory of coherent molecule to surface electron injection: An analytical model
Indian Academy of Sciences (India)
S Ramakrishna; T Seideman; F Willig; V May
2009-09-01
Electron transfer from a molecular level to empty continuum levels of a substrate is described theoretically. Using a quasicontinuum approach to model the substrate, analytical expressions pertaining to the time-dependent probability among the various levels of the substrate is presented along with its extension to coherently excited molecular vibrational modes. Hidden time scales and dynamics are revealed in the analysis and possible experiments to observe the new results are suggested. We note the applicability of the model to the description of a variety of other phenomena that are formally similar to the electron injection problem, although pertaining to different physics.
AN AUTOMATIC APPROACH TO BOX & JENKINS MODELLING
MARCELO KRIEGER
1983-01-01
Apesar do reconhecimento amplo da qualidade das previsões obtidas na aplicação de um modelo ARIMA à previsão de séries temporais univariadas, seu uso tem permanecido restrito pela falta de procedimentos automáticos, computadorizados. Neste trabalho este problema é discutido e um algoritmo é proposto. Inspite of general recognition of the good forecasting ability of ARIMA models in predicting time series, this approach is not widely used because of the lack of ...
Modeling in transport phenomena a conceptual approach
Tosun, Ismail
2007-01-01
Modeling in Transport Phenomena, Second Edition presents and clearly explains with example problems the basic concepts and their applications to fluid flow, heat transfer, mass transfer, chemical reaction engineering and thermodynamics. A balanced approach is presented between analysis and synthesis, students will understand how to use the solution in engineering analysis. Systematic derivations of the equations and the physical significance of each term are given in detail, for students to easily understand and follow up the material. There is a strong incentive in science and engineering to
Hamiltonian approach to hybrid plasma models
Tronci, Cesare
2010-01-01
The Hamiltonian structures of several hybrid kinetic-fluid models are identified explicitly, upon considering collisionless Vlasov dynamics for the hot particles interacting with a bulk fluid. After presenting different pressure-coupling schemes for an ordinary fluid interacting with a hot gas, the paper extends the treatment to account for a fluid plasma interacting with an energetic ion species. Both current-coupling and pressure-coupling MHD schemes are treated extensively. In particular, pressure-coupling schemes are shown to require a transport-like term in the Vlasov kinetic equation, in order for the Hamiltonian structure to be preserved. The last part of the paper is devoted to studying the more general case of an energetic ion species interacting with a neutralizing electron background (hybrid Hall-MHD). Circulation laws and Casimir functionals are presented explicitly in each case.
Seiler, Christian; Evers, Ferdinand
2016-10-01
A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi surface, which can provide the organization principle for the renormalization group (RG) procedure. We here advance an alternative formulation, where the RG flow is organized in the energy-domain rather than in k space. This has the advantage that it can also be applied to inhomogeneous matter lacking a band structure, such as disordered metals or molecules. The energy-domain FRG (ɛ FRG) presented here accounts for Fermi-liquid corrections to quasiparticle energies and particle-hole excitations. It goes beyond the state of the art G W -BSE , because in ɛ FRG the Bethe-Salpeter equation (BSE) is solved in a self-consistent manner. An efficient implementation of the approach that has been tested against exact diagonalization calculations and calculations based on the density matrix renormalization group is presented. Similar to the conventional FRG, also the ɛ FRG is able to signalize the vicinity of an instability of the Fermi-liquid fixed point via runaway flow of the corresponding interaction vertex. Embarking upon this fact, in an application of ɛ FRG to the spinless disordered Hubbard model we calculate its phase boundary in the plane spanned by the interaction and disorder strength. Finally, an extension of the approach to finite temperatures and spin S =1 /2 is also given.
Modeling for fairness: A Rawlsian approach.
Diekmann, Sven; Zwart, Sjoerd D
2014-06-01
In this paper we introduce the overlapping design consensus for the construction of models in design and the related value judgments. The overlapping design consensus is inspired by Rawls' overlapping consensus. The overlapping design consensus is a well-informed, mutual agreement among all stakeholders based on fairness. Fairness is respected if all stakeholders' interests are given due and equal attention. For reaching such fair agreement, we apply Rawls' original position and reflective equilibrium to modeling. We argue that by striving for the original position, stakeholders expel invalid arguments, hierarchies, unwarranted beliefs, and bargaining effects from influencing the consensus. The reflective equilibrium requires that stakeholders' beliefs cohere with the final agreement and its justification. Therefore, the overlapping design consensus is not only an agreement to decisions, as most other stakeholder approaches, it is also an agreement to their justification and that this justification is consistent with each stakeholders' beliefs. For supporting fairness, we argue that fairness qualifies as a maxim in modeling. We furthermore distinguish values embedded in a model from values that are implied by its context of application. Finally, we conclude that for reaching an overlapping design consensus communication about properties of and values related to a model is required.
Electronic and magnetic properties of UPdSn: the itinerant 5f electrons approach
Sandratskii, L M
1997-01-01
Density functional theory, modified to include spin-orbit coupling and an effective orbital field to simulate Hound's second rule, is applied to investigate the magnetic structure and electronic properties of the compound Upends. Our theoretical results are in overall good agreement with experiment. Thus both theory and experiment find the magnetic structure of Upends to be non collinear, the calculated magnetic U-moments being in very good agreement with the measurements. Also, the calculated density of states is found to simulate closely the photoemission spectrum and the very low experimental value of 5 mJ mol sup - sup 1 K sup - sup 2 for the specific heat gamma is reproduced reasonably well by the calculated value of 7.5 mJ mol sup - sup 1 K sup - sup 2. Furthermore, the interconnection of the magnetic structure with the crystal structure is investigated. Here theory and experiment agree concerning the planar non collinear antiferromagnetic configuration in the orthorhombic crystal structure and for the ...
A Physical Model of Electron Radiation Belts of Saturn
Lorenzato, L.; Sicard-Piet, A.; Bourdarie, S.
2012-04-01
Radiation belts causes irreversible damages on on-board instruments materials. That's why for two decades, ONERA proposes studies about radiation belts of magnetized planets. First, in the 90's, the development of a physical model, named Salammbô, carried out a model of the radiation belts of the Earth. Then, for few years, analysis of the magnetosphere of Jupiter and in-situ data (Pioneer, Voyager, Galileo) allow to build a physical model of the radiation belts of Jupiter. Enrolling on the Cassini age and thanks to all information collected, this study permits to adapt Salammbô jovian radiation belts model to the case of Saturn environment. Indeed, some physical processes present in the kronian magnetosphere are similar to those present in the magnetosphere of Jupiter (radial diffusion; interaction of energetic electrons with rings, moons, atmosphere; synchrotron emission). However, some physical processes have to be added to the kronian model (compared to the jovian model) because of the particularity of the magnetosphere of Saturn: interaction of energetic electrons with neutral particles from Enceladus, and wave-particle interaction. This last physical process has been studied in details with the analysis of CASSINI/RPWS (Radio and Plasma Waves Science) data. The major importance of the wave particles interaction is now well known in the case of the radiation belts of the Earth but it is important to investigate on its role in the case of Saturn. So, importance of each physical process has been studied and analysis of Cassini MIMI-LEMMS and CAPS data allows to build a model boundary condition (at L = 6). Finally, results of this study lead to a kronian electrons radiation belts model including radial diffusion, interactions of energetic electrons with rings, moons and neutrals particles and wave-particle interaction (interactions of electrons with atmosphere particles and synchrotron emission are too weak to be taken into account in this model). Then, to
Many-electron approaches in physics, chemistry and mathematics a multidisciplinary view
Site, Luigi
2014-01-01
This book provides a broad description of the development and (computational) application of many-electron approaches from a multidisciplinary perspective. In the context of studying many-electron systems Computer Science, Chemistry, Mathematics and Physics are all intimately interconnected. However, beyond a handful of communities working at the interface between these disciplines, there is still a marked separation of subjects. This book seeks to offer a common platform for possible exchanges between the various fields and to introduce the reader to perspectives for potential further developments across the disciplines. The rapid advances of modern technology will inevitably require substantial improvements in the approaches currently used, which will in turn make exchanges between disciplines indispensable. In essence this book is one of the very first attempts at an interdisciplinary approach to the many-electron problem.
A semantic approach for digital long-term preservation of electronic health documents.
Kiefer, Stephan; Schäfer, Michael; Rauch, Jochen
2012-01-01
Long-term preservation of electronic patient health information is a key issue for life-long electronic health records, however, it is poorly implemented in healthcare institutions and little attention is given to problems like obsolescence of formats and EHR applications or changing regulations, which jeopardize reusability of information after decades of preservation. We present in this paper an ontology driven approach to digital preservation and related metadata management which seems to be superior to conventional concepts of the digital library world.
Pedagogic process modeling: Humanistic-integrative approach
Directory of Open Access Journals (Sweden)
Boritko Nikolaj M.
2007-01-01
Full Text Available The paper deals with some current problems of modeling the dynamics of the subject-features development of the individual. The term "process" is considered in the context of the humanistic-integrative approach, in which the principles of self education are regarded as criteria for efficient pedagogic activity. Four basic characteristics of the pedagogic process are pointed out: intentionality reflects logicality and regularity of the development of the process; discreteness (stageability in dicates qualitative stages through which the pedagogic phenomenon passes; nonlinearity explains the crisis character of pedagogic processes and reveals inner factors of self-development; situationality requires a selection of pedagogic conditions in accordance with the inner factors, which would enable steering the pedagogic process. Offered are two steps for singling out a particular stage and the algorithm for developing an integrative model for it. The suggested conclusions might be of use for further theoretic research, analyses of educational practices and for realistic predicting of pedagogical phenomena. .
Nuclear level density: Shell-model approach
Sen'kov, Roman; Zelevinsky, Vladimir
2016-06-01
Knowledge of the nuclear level density is necessary for understanding various reactions, including those in the stellar environment. Usually the combinatorics of a Fermi gas plus pairing is used for finding the level density. Recently a practical algorithm avoiding diagonalization of huge matrices was developed for calculating the density of many-body nuclear energy levels with certain quantum numbers for a full shell-model Hamiltonian. The underlying physics is that of quantum chaos and intrinsic thermalization in a closed system of interacting particles. We briefly explain this algorithm and, when possible, demonstrate the agreement of the results with those derived from exact diagonalization. The resulting level density is much smoother than that coming from conventional mean-field combinatorics. We study the role of various components of residual interactions in the process of thermalization, stressing the influence of incoherent collision-like processes. The shell-model results for the traditionally used parameters are also compared with standard phenomenological approaches.
Modeling Social Annotation: a Bayesian Approach
Plangprasopchok, Anon
2008-01-01
Collaborative tagging systems, such as del.icio.us, CiteULike, and others, allow users to annotate objects, e.g., Web pages or scientific papers, with descriptive labels called tags. The social annotations, contributed by thousands of users, can potentially be used to infer categorical knowledge, classify documents or recommend new relevant information. Traditional text inference methods do not make best use of socially-generated data, since they do not take into account variations in individual users' perspectives and vocabulary. In a previous work, we introduced a simple probabilistic model that takes interests of individual annotators into account in order to find hidden topics of annotated objects. Unfortunately, our proposed approach had a number of shortcomings, including overfitting, local maxima and the requirement to specify values for some parameters. In this paper we address these shortcomings in two ways. First, we extend the model to a fully Bayesian framework. Second, we describe an infinite ver...
An extended model for electron spin polarization in photosynthetic bacteria
Energy Technology Data Exchange (ETDEWEB)
Morris, A.L.; Norris, J.R. (Argonne National Lab., IL (USA) Chicago Univ., IL (USA). Dept. of Chemistry); Thurnauer, M.C. (Argonne National Lab., IL (USA))
1990-01-01
We have developed a general model for electron spin polarization which includes contributions from both CIDEP (chemically induced dynamic electron polarization) and CRP (correlated radical polarization). In this paper, we apply this model to sequential electron transfer in photosynthetic bacteria. Our model calculates the density matrix for the P{sup +}I{sup {minus}} radical pair and transfers the polarization as it develops to the P{sup +}Q{sup {minus}} radical pair. We illustrate several possible cases. One case is equivalent to CIDEP; no interactions are included on the secondary radical pair, P{sup +}Q{sup {minus}}. Another approximates CRPP by either increasing the transfer rate from P{sup +}I{sup {minus}} to P{sup +}Q{sup {minus}} or restricting interactions to the secondary radical pair, P{sup +}Q{sup {minus}}. Others allow interactions on both the primary and secondary radical pairs with various transfer rates. 15 refs., 4 figs.
The principles of electronic and electromechanic power conversion a systems approach
Ferreira, Braham
2013-01-01
Teaching the principles of power electronics and electromechanical power conversion through a unique top down systems approach, The Principles of Electromechanical Power Conversion takes the role and system context of power conversion functions as the starting point. Following this approach, the text defines the building blocks of the system and describes the theory of how they exchange power with each other. The authors introduce a modern, simple approach to machines, which makes the principles of field oriented control and space vector theory approachable to undergraduate students as well as
Photoionization of few electron systems with a hybrid Coupled Channels approach
Majety, Vinay Pramod; Scrinzi, Armin
2014-01-01
We present the hybrid anti-symmetrized coupled channels method for the calculation of fully differential photo-electron spectra of multi-electron atoms and small molecules interacting with strong laser fields. The method unites quantum chemical few-body electronic structure with strong-field dynamics by solving the time dependent Schr\\"odinger equation in a fully anti-symmetrized basis composed of multi-electron states from quantum chemistry and a one-electron numerical basis. Photoelectron spectra are obtained via the time dependent surface flux (tSURFF) method. Performance and accuracy of the approach are demonstrated for spectra from the helium and berryllium atoms and the hydrogen molecule in linearly polarized laser fields at wavelength from 21 nm to 400 nm. At long wavelengths, helium and the hydrogen molecule at equilibrium inter-nuclear distance can be approximated as single channel systems whereas beryllium needs a multi-channel description.
Model Checking Electronic Commerce Security Protocols Based on CTL
Institute of Scientific and Technical Information of China (English)
XIAO De-qin; ZHANG Huan-guo
2005-01-01
We present a model based on Computational Temporal Logic (CTL) methods for verifying security requirements of electronic commerce protocols. The model describes formally the authentication, confidentiality integrity,non-repudiation, denial of service and access control of the electronic commerce protocols. We illustrate as case study a variant of the Lu-Smolka protocol proposed by Lu-Smolka.Moreover, we have discovered two attacks that allow a dishonest user to purchase a good debiting the amount to another user. And also, we compared our work with relative research works and found that the formal way of this paper is more general to specify security protocols for E-Commerce.
A new approach to front-end electronics interfacing in the ATLAS experiment
AUTHOR|(INSPIRE)INSPIRE-00015561; Borga, Andrea; Boterenbrood, Hendrik; Chen, Hucheng; Chen, Kai; Drake, Gary; Donszelmann, Mark; Francis, David; Gorini, Benedetto; Lanni, Francesco; Lehmann Miotto, Giovanna; Levinson, Lorne; Narevicius, Julia; Roich, Alexander; Ryu, Soo; Schreuder, Frans Philip; Schumacher, Jorn; Vandelli, Wainer; Vermeulen, Jos; Wu, Weihao; Zhang, Jinlong
2016-01-01
For new detector and trigger systems to be installed in the ATLAS experiment after LHC Run 2, a new approach will be followed for Front-End electronics interfacing. The FELIX (Front-End LInk eXchange) system will function as gateway connecting: on one side to detector and trigger electronics links, as well as providing timing and trigger (TTC) information; and on the other side a commodity switched network built using standard technology (either Ethernet or Infiniband). The new approach is described in this paper, and results achieved so far are presented.
A new approach to front-‐end electronics interfacing in the ATLAS experiment
Borga, Andrea; The ATLAS collaboration; Lanni, Francesco; Lehmann Miotto, Giovanna; Levinson, Lorne; Narevicius, Julia; Roich, Alexander; Schreuder, Frans Philip; Schumacher, J\\"orn; Vandelli, Wainer; Vermeulen, Jos; Ryu, Soo; Zhang, Jinlong; Anderson, John Thomas; Boterenbrood, Hendrik; Chen, Kai; Chen, Hucheng; Drake, Gary; Donszelmann, Mark; Francis, David
2015-01-01
For new detector and trigger systems to be installed in the ATLAS experiment after LHC Run 2 a new approach will be followed for front-end electronics interfacing. The FELIX (Front-End Link eXchange) system will interface to links connecting to front-end detector and trigger electronics instead of the RODs (ReadOut Drivers) currently used. FELIX will function as a gateway to a commodity switched network built using standard technology (either Ethernet or Infiniband). In the paper the new approach will be described and results of the demonstrator program currently in progress will be presented.
Loco, Daniele; Polack, Étienne; Caprasecca, Stefano; Lagardère, Louis; Lipparini, Filippo; Piquemal, Jean-Philip; Mennucci, Benedetta
2016-08-09
A fully polarizable implementation of the hybrid quantum mechanics/molecular mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent relaxation of both the MM induced dipoles and the QM electronic density, is used for ground state energies and extended to electronic excitations in the framework of time-dependent density functional theory combined with a state specific response of the classical part. An application to the calculation of the solvatochromism of the pyridinium N-phenolate betaine dye used to define the solvent ET(30) scale is presented. The results show that the QM/AMOEBA model not only properly describes specific and bulk effects in the ground state but it also correctly responds to the large change in the solute electronic charge distribution upon excitation.
Electron-scale reduced fluid models with gyroviscous effects
Passot, T.; Sulem, P. L.; Tassi, E.
2017-08-01
Reduced fluid models for collisionless plasmas including electron inertia and finite Larmor radius corrections are derived for scales ranging from the ion to the electron gyroradii. Based either on pressure balance or on the incompressibility of the electron fluid, they respectively capture kinetic Alfvén waves (KAWs) or whistler waves (WWs), and can provide suitable tools for reconnection and turbulence studies. Both isothermal regimes and Landau fluid closures permitting anisotropic pressure fluctuations are considered. For small values of the electron beta parameter e$ , a perturbative computation of the gyroviscous force valid at scales comparable to the electron inertial length is performed at order e)$ , which requires second-order contributions in a scale expansion. Comparisons with kinetic theory are performed in the linear regime. The spectrum of transverse magnetic fluctuations for strong and weak turbulence energy cascades is also phenomenologically predicted for both types of waves. In the case of moderate ion to electron temperature ratio, a new regime of KAW turbulence at scales smaller than the electron inertial length is obtained, where the magnetic energy spectrum decays like \\bot -13/3$ , thus faster than the \\bot -11/3$ spectrum of WW turbulence.
Neutrino-Electron Scattering and the Little Higgs Models
Institute of Scientific and Technical Information of China (English)
LI Na; YUE Chong-Xing; LI Xu-Xin
2011-01-01
The neutrino-electron scattering process is sensitive to the standard model (SM) and the new physics beyond the SM.We calculate the corrections of the littlest Higgs model and the SU(3) simple group model to the vee scattering cross section.Using the LSND experimental measured values,we obtain the bounds on the relevant free parameters,which might be compatible with those from the electroweak precision data.Neutrino-electron scattering is a simple and purely leptonic weak interaction process that can play an important role to perform precision tests of the standard model (SM) and probe various kinds of new physics models beyond the SM.[1-3] Thus,this process provides an ideal tool for electroweak studies.%The neutrino-electron scattering process is sensitive to the standard model (SM) and the new physics beyond the SM. We calculate the corrections of the littlest Higgs model and the SU(3) simple group model to the vee scattering cross section. Using the LSND experimental measured values, we obtain the bounds on the relevant free parameters, which might be compatible with those from the electroweak precision data.
Monier-Vinard, Eric; Laraqi, Najib; Dia, Cheikh-Tidiane; Nguyen, Minh-Nhat; Bissuel, Valentin
2015-01-01
Electronic components are continuously getting smaller and embedding more and more powered functions which exacerbate the temperature rise in component/board interconnect areas. For still air conditions, the heat spreading of the component power is mainly done through the surrounding metallic planes of its electronic board. Their design optimization is henceforth mandatory to control the temperature and to preserve component reliability. To allow the electronic designer to early analyze the limits of the power dissipation of miniaturized devices, an analytical model of a multi-layered electronic board was established with the purpose to assess the validity of conventional board modeling approach. For decades, numerous authors have been promoting a homogenous single layer model that summed up the layers of the board using effective orthotropic thermal properties. The derived compact model depends on thermal properties approximation which is commonly based on parallel conduction model given a linear rule of mixture. The work presents the thermal behavior comparison of a detailed multi-layer representation to its deducted compact model for an extensive set of variable parameters, such as heat transfer coefficients, effective thermal conductivities calculation models, number of trace layers, trace coverage or source size. The results highlight the fact that the conventional practices for PCB modeling can dramatically underestimate source temperatures when their size is getting very small.
A predictive standard model for heavy electron systems
Energy Technology Data Exchange (ETDEWEB)
Yang, Yifeng [Los Alamos National Laboratory; Curro, N J [UC DAVIS; Fisk, Z [UC DAVIS; Pines, D [UC DAVIS
2010-01-01
We propose a predictive standard model for heavy electron systems based on a detailed phenomenological two-fluid description of existing experimental data. It leads to a new phase diagram that replaces the Doniach picture, describes the emergent anomalous scaling behavior of the heavy electron (Kondo) liquid measured below the lattice coherence temperature, T*, seen by many different experimental probes, that marks the onset of collective hybridization, and enables one to obtain important information on quantum criticality and the superconducting/antiferromagnetic states at low temperatures. Because T* is {approx} J{sup 2} {rho}/2, the nearest neighbor RKKY interaction, a knowledge of the single-ion Kondo coupling, J, to the background conduction electron density of states, {rho}, makes it possible to predict Kondo liquid behavior, and to estimate its maximum superconducting transition temperature in both existing and newly discovered heavy electron families.
Two-Temperature Model of Nonequilibrium Electron Relaxation:. a Review
Singh, Navinder
The present paper is a review of the phenomena related to nonequilibrium electron relaxation in bulk and nano-scale metallic samples. The workable Two-Temperature Model (TTM) based on Boltzmann-Bloch-Peierls kinetic equation has been applied to study the ultra-fast (femto-second) electronic relaxation in various metallic systems. The advent of new ultra-fast (femto-second) laser technology and pump-probe spectroscopy has produced wealth of new results for micro- and nano-scale electronic technology. The aim of this paper is to clarify the TTM, conditions of its validity and nonvalidity, its modifications for nano-systems, to sum-up the progress, and to point out open problems in this field. We also give a phenomenological integro-differential equation for the kinetics of nondegenerate electrons that goes beyond the TTM.
Multicomponent Equilibrium Models for Testing Geothermometry Approaches
Energy Technology Data Exchange (ETDEWEB)
Carl D. Palmer; Robert W. Smith; Travis L. McLing
2013-02-01
Geothermometry is an important tool for estimating deep reservoir temperature from the geochemical composition of shallower and cooler waters. The underlying assumption of geothermometry is that the waters collected from shallow wells and seeps maintain a chemical signature that reflects equilibrium in the deeper reservoir. Many of the geothermometers used in practice are based on correlation between water temperatures and composition or using thermodynamic calculations based a subset (typically silica, cations or cation ratios) of the dissolved constituents. An alternative approach is to use complete water compositions and equilibrium geochemical modeling to calculate the degree of disequilibrium (saturation index) for large number of potential reservoir minerals as a function of temperature. We have constructed several “forward” geochemical models using The Geochemist’s Workbench to simulate the change in chemical composition of reservoir fluids as they migrate toward the surface. These models explicitly account for the formation (mass and composition) of a steam phase and equilibrium partitioning of volatile components (e.g., CO2, H2S, and H2) into the steam as a result of pressure decreases associated with upward fluid migration from depth. We use the synthetic data generated from these simulations to determine the advantages and limitations of various geothermometry and optimization approaches for estimating the likely conditions (e.g., temperature, pCO2) to which the water was exposed in the deep subsurface. We demonstrate the magnitude of errors that can result from boiling, loss of volatiles, and analytical error from sampling and instrumental analysis. The estimated reservoir temperatures for these scenarios are also compared to conventional geothermometers. These results can help improve estimation of geothermal resource temperature during exploration and early development.
A semiparametric approach to physiological flow models.
Verotta, D; Sheiner, L B; Ebling, W F; Stanski, D R
1989-08-01
By regarding sampled tissues in a physiological model as linear subsystems, the usual advantages of flow models are preserved while mitigating two of their disadvantages, (i) the need for assumptions regarding intratissue kinetics, and (ii) the need to simultaneously fit data from several tissues. To apply the linear systems approach, both arterial blood and (interesting) tissue drug concentrations must be measured. The body is modeled as having an arterial compartment (A) distributing drug to different linear subsystems (tissues), connected in a specific way by blood flow. The response (CA, with dimensions of concentration) of A is measured. Tissues receive input from A (and optionally from other tissues), and send output to the outside or to other parts of the body. The response (CT, total amount of drug in the tissue (T) divided by the volume of T) from the T-th one, for example, of such tissues is also observed. From linear systems theory, CT can be expressed as the convolution of CA with a disposition function, F(t) (with dimensions 1/time). The function F(t) depends on the (unknown) structure of T, but has certain other constant properties: The integral integral infinity0 F(t) dt is the steady state ratio of CT to CA, and the point F(0) is the clearance rate of drug from A to T divided by the volume of T. A formula for the clearance rate of drug from T to outside T can be derived. To estimate F(t) empirically, and thus mitigate disadvantage (i), we suggest that, first, a nonparametric (or parametric) function be fitted to CA data yielding predicted values, CA, and, second, the convolution integral of CA with F(t) be fitted to CT data using a deconvolution method. By so doing, each tissue's data are analyzed separately, thus mitigating disadvantage (ii). A method for system simulation is also proposed. The results of applying the approach to simulated data and to real thiopental data are reported.
Kinetic modelling of runaway electrons in dynamic scenarios
Stahl, A.; Embréus, O.; Papp, G.; Landreman, M.; Fülöp, T.
2016-11-01
Improved understanding of runaway-electron formation and decay processes are of prime interest for the safe operation of large tokamaks, and the dynamics of the runaway electrons during dynamical scenarios such as disruptions are of particular concern. In this paper, we present kinetic modelling of scenarios with time-dependent plasma parameters; in particular, we investigate hot-tail runaway generation during a rapid drop in plasma temperature. With the goal of studying runaway-electron generation with a self-consistent electric-field evolution, we also discuss the implementation of a collision operator that conserves momentum and energy and demonstrate its properties. An operator for avalanche runaway-electron generation, which takes the energy dependence of the scattering cross section and the runaway distribution into account, is investigated. We show that the simplified avalanche model of Rosenbluth and Putvinskii (1997 Nucl. Fusion 37 1355) can give inaccurate results for the avalanche growth rate (either lower or higher) for many parameters, especially when the average runaway energy is modest, such as during the initial phase of the avalanche multiplication. The developments presented pave the way for improved modelling of runaway-electron dynamics during disruptions or other dynamic events.
Systematic approach to verification and validation: High explosive burn models
Energy Technology Data Exchange (ETDEWEB)
Menikoff, Ralph [Los Alamos National Laboratory; Scovel, Christina A. [Los Alamos National Laboratory
2012-04-16
Most material models used in numerical simulations are based on heuristics and empirically calibrated to experimental data. For a specific model, key questions are determining its domain of applicability and assessing its relative merits compared to other models. Answering these questions should be a part of model verification and validation (V and V). Here, we focus on V and V of high explosive models. Typically, model developers implemented their model in their own hydro code and use different sets of experiments to calibrate model parameters. Rarely can one find in the literature simulation results for different models of the same experiment. Consequently, it is difficult to assess objectively the relative merits of different models. This situation results in part from the fact that experimental data is scattered through the literature (articles in journals and conference proceedings) and that the printed literature does not allow the reader to obtain data from a figure in electronic form needed to make detailed comparisons among experiments and simulations. In addition, it is very time consuming to set up and run simulations to compare different models over sufficiently many experiments to cover the range of phenomena of interest. The first difficulty could be overcome if the research community were to support an online web based database. The second difficulty can be greatly reduced by automating procedures to set up and run simulations of similar types of experiments. Moreover, automated testing would be greatly facilitated if the data files obtained from a database were in a standard format that contained key experimental parameters as meta-data in a header to the data file. To illustrate our approach to V and V, we have developed a high explosive database (HED) at LANL. It now contains a large number of shock initiation experiments. Utilizing the header information in a data file from HED, we have written scripts to generate an input file for a hydro code
Quantum Geometry: Relativistic energy approach to cooperative electron-nucleary-transition spectrum
Directory of Open Access Journals (Sweden)
Ольга Юрьевна Хецелиус
2014-11-01
Full Text Available An advanced relativistic energy approach is presented and applied to calculating parameters of electron-nuclear 7-transition spectra of nucleus in the atom. The intensities of the spectral satellites are defined in the relativistic version of the energy approach (S-matrix formalism, and gauge-invariant quantum-electrodynamical perturbation theory with the Dirac-Kohn-Sham density-functional zeroth approximation.
Tarana, Michal; Čurík, Roman
2016-05-01
We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. The method is based on a two-electron R-matrix approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via a multichannel version of the Coulomb Green's function. This approach is applied to a study of Rydberg states of Rb2 for internuclear separations R from 40 to 320 bohrs and energies corresponding to n from 7 to 30. We report bound states associated with the low-lying 3Po resonance and with the virtual state of the rubidium atom that turn into ion-pair-like bound states in the Coulomb potential of the atomic Rydberg core. The results are compared with previous calculations based on single-electron models employing a zero-range contact-potential and short-range modele potential. Czech Science Foundation (Project No. P208/14-15989P).
A deterministic partial differential equation model for dose calculation in electron radiotherapy
Energy Technology Data Exchange (ETDEWEB)
Duclous, R; Dubroca, B [CELIA and IMB Laboratories, Bordeaux University, 33405 Talence (France); Frank, M, E-mail: duclous@celia.u-bordeaux1.f, E-mail: dubroca@celia.u-bordeaux1.f, E-mail: frank@mathcces.rwth-aachen.d [Department of Mathematics and Center for Computational Engineering Science, RWTH Aachen University, Schinkelstr. 2, 52062 Aachen (Germany)
2010-07-07
High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g. Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases taken from the medical physics literature. A test case with an academic Henyey-Greenstein scattering kernel is considered. We compare our model to a benchmark discrete ordinate solution. A simplified model of electron interactions with tissue is employed to compute the dose of an electron beam in a water phantom, and a case of irradiation of the vertebral column. Here our model is compared to the PENELOPE Monte Carlo code. In the academic example, the fluences computed with the new model and a benchmark result differ by less than 1%. The depths at half maximum differ by less than 0.6%. In the two comparisons with Monte Carlo, our model gives qualitatively reasonable dose distributions. Due to the crude interaction model, these so far do not have the accuracy needed in clinical practice. However, the new model has a computational cost that is less than one-tenth of the cost of a Monte Carlo simulation. In addition, simulations can be set up in a similar way as a Monte Carlo simulation. If more detailed effects such as coupled electron-photon transport, bremsstrahlung
A deterministic partial differential equation model for dose calculation in electron radiotherapy
Duclous, R.; Dubroca, B.; Frank, M.
2010-07-01
High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g. Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases taken from the medical physics literature. A test case with an academic Henyey-Greenstein scattering kernel is considered. We compare our model to a benchmark discrete ordinate solution. A simplified model of electron interactions with tissue is employed to compute the dose of an electron beam in a water phantom, and a case of irradiation of the vertebral column. Here our model is compared to the PENELOPE Monte Carlo code. In the academic example, the fluences computed with the new model and a benchmark result differ by less than 1%. The depths at half maximum differ by less than 0.6%. In the two comparisons with Monte Carlo, our model gives qualitatively reasonable dose distributions. Due to the crude interaction model, these so far do not have the accuracy needed in clinical practice. However, the new model has a computational cost that is less than one-tenth of the cost of a Monte Carlo simulation. In addition, simulations can be set up in a similar way as a Monte Carlo simulation. If more detailed effects such as coupled electron-photon transport, bremsstrahlung
Revised Model of the Steady-state Solar Wind Halo Electron Velocity Distribution Function
Yoon, Peter H.; Kim, Sunjung; Choe, G. S.; moon, Y.-J.
2016-08-01
A recent study discussed the steady-state model for solar wind electrons during quiet time conditions. The electrons emanating from the Sun are treated in a composite three-population model—the low-energy Maxwellian core with an energy range of tens of eV, the intermediate ˜102-103 eV energy-range (“halo”) electrons, and the high ˜103-105 eV energy-range (“super-halo”) electrons. In the model, the intermediate energy halo electrons are assumed to be in resonance with transverse EM fluctuations in the whistler frequency range (˜102 Hz), while the high-energy super-halo electrons are presumed to be in steady-state wave-particle resonance with higher-frequency electrostatic fluctuations in the Langmuir frequency range (˜105 Hz). A comparison with STEREO and WIND spacecraft data was also made. However, ignoring the influence of Langmuir fluctuations on the halo population turns out to be an unjustifiable assumption. The present paper rectifies the previous approach by including both Langmuir and whistler fluctuations in the construction of the steady-state velocity distribution function for the halo population, and demonstrates that the role of whistler-range fluctuation is minimal unless the fluctuation intensity is arbitrarily raised. This implies that the Langmuir-range fluctuations, known as the quasi thermal noise, are important for both halo and super-halo electron velocity distribution.
Electron-gas clusters: the ultimate jellium model
Koskinen, M.; Lipas, P. O.; Manninen, M.
1995-12-01
The local spin-density approximation is used to calculate ground- and isomeric-state geometries of jellium clusters with 2 to 22 electrons. The positive background charge of the model is completely deformable, both in shape and in density. The model has no input parameters. The resulting shapes of the clusters exhibit breaking of axial and inversion symmetries; in general the shapes are far from ellipsoidal. Those clusters which lack inversion symmetry are extremely soft against odd-multipole deformations. Some clusters can be interpreted as molecules built from magic clusters. The deformation produces a gap at the Fermi level. This results in a regular odd-even staggering of the total energy per electron and of the HOMO level. The strongly deformed 14-electron cluster is semimagic. Stable isomers are predicted. The splitting of the plasmon resonance due to deformation is estimated on a classical argument.
Evaluating face trustworthiness: a model based approach.
Todorov, Alexander; Baron, Sean G; Oosterhof, Nikolaas N
2008-06-01
Judgments of trustworthiness from faces determine basic approach/avoidance responses and approximate the valence evaluation of faces that runs across multiple person judgments. Here, based on trustworthiness judgments and using a computer model for face representation, we built a model for representing face trustworthiness (study 1). Using this model, we generated novel faces with an increased range of trustworthiness and used these faces as stimuli in a functional Magnetic Resonance Imaging study (study 2). Although participants did not engage in explicit evaluation of the faces, the amygdala response changed as a function of face trustworthiness. An area in the right amygdala showed a negative linear response-as the untrustworthiness of faces increased so did the amygdala response. Areas in the left and right putamen, the latter area extended into the anterior insula, showed a similar negative linear response. The response in the left amygdala was quadratic--strongest for faces on both extremes of the trustworthiness dimension. The medial prefrontal cortex and precuneus also showed a quadratic response, but their response was strongest to faces in the middle range of the trustworthiness dimension.
Electronic market models for decision support systems on the Web
Institute of Scientific and Technical Information of China (English)
谢勇; 王红卫; 费奇
2004-01-01
With the prevalence of the Web, most decision-makers are likely to use the Web to support their decision-making. Web-based technologies are leading a major stream of researching decision support systems (DSS). We propose a formal definition and a conceptual framework for Web-based open DSS (WODSS). The formal definition gives an overall view of WODSS, and the conceptual framework based on browser/broker/server computing mode employs the electronic market to mediate decision-makers and providers, and facilitate sharing and reusing of decision resources. We also develop an admitting model, a trading model and a competing model of electronic market in WODSS based on market theory in economics. These models reveal the key mechanisms that drive WODSS operate efficiently.
An Emerging Model for Student Feedback: Electronic Distributed Evaluation
Brunk-Chavez, Beth; Arrigucci, Annette
2012-01-01
In this article we address several issues and challenges that the evaluation of writing presents individual instructors and composition programs as a whole. We present electronic distributed evaluation, or EDE, as an emerging model for feedback on student writing and describe how it was integrated into our program's course redesign. Because the…
Toward a generic model of trust for electronic commerce
Tan, YH; Thoen, W
2000-01-01
The authors present a generic model of trust for electronic commerce consisting of two basic components, party trust and control trust, based on the concept that trust in a transaction with another party combines trust in the other parry and trust in the control mechanisms that ensure the successful
High power electronics package: from modeling to implementation
Yuan, C.A.; Kregting, R.; Ye, H.; Driel, W. van; Gielen, A.W.J.; Zhang, G.Q.
2011-01-01
Power electronics, such as high power RF components and high power LEDs, requires the combination of robust and reliable package structures, materials, and processes to guarantee their functional performance and lifetime. We started with the thermal and thermal-mechanical modeling of such component
Dimers of Azurin as model systems for electron transfer
Jongh, Thyra Estrid de
2006-01-01
This thesis describes the investigation of crosslinked complexes of the blue copper protein azurin by means of spectroscopic techniques such as Uv-Vis and NMR as well as by X-ray crystallography. These non-physiological dimers serve as model systems for interprotein electron transfer (ET) and allow
Toward a generic model of trust for electronic commerce
Tan, YH; Thoen, W
2000-01-01
The authors present a generic model of trust for electronic commerce consisting of two basic components, party trust and control trust, based on the concept that trust in a transaction with another party combines trust in the other parry and trust in the control mechanisms that ensure the successful
Technical Communicator: A New Model for the Electronic Resources Librarian?
Hulseberg, Anna
2016-01-01
This article explores whether technical communicator is a useful model for electronic resources (ER) librarians. The fields of ER librarianship and technical communication (TC) originated and continue to develop in relation to evolving technologies. A review of the literature reveals four common themes for ER librarianship and TC. While the…
Xiong, Q. L.; Tian, X. G.; Lu, T. J.
2012-07-01
The thermoelastic response of thin gold films induced by femtosecond laser irradiation is numerically simulated using a modified combined two-temperature model (TTM) and molecular dynamics (MD) method, with focus placed upon the influence of the electron relaxation effect. The validity of the numerical approach is checked against existing experimental results. While the electron relaxation effect is found negligible when the laser duration is much longer than the electron thermal relaxation time, it becomes significant if the laser duration matches the electron relaxation time, especially when the former is much shorter than the latter. The characteristics of thermo-mechanical interaction in the thin film are analyzed, and the influence of temperature-dependent material properties upon the thermoelastic response of the film quantified.
DEFF Research Database (Denmark)
Mohanty, Sankhya; Staliulionis, Zygimantas; Shojaee Nasirabadi, Parizad
2016-01-01
The thermal and moisture management of electronic enclosures are fields of high interest in recent years. It is now generally accepted that the protection of electronic devices is dependent on avoiding critical levels of relative humidity (typically 60–90%) during operations. Leveraging the devel......The thermal and moisture management of electronic enclosures are fields of high interest in recent years. It is now generally accepted that the protection of electronic devices is dependent on avoiding critical levels of relative humidity (typically 60–90%) during operations. Leveraging...... the development of rigorous calibrated CFD models as well as simple predictive numerical tools, the current paper tackles the optimization of critical features of a typical two-chamber electronic enclosure. The progressive optimization strategy begins the design parameter selection by initially using simpler...... equivalent RC-circuit models for concentration of water vapor and temperature in the electronic enclosure. After reducing the potential parameter-value space for the critical features using the RC-approach, the optimization strategy uses simpler 2D CFD models of temperature and moisture transport to further...
Approaches and models of intercultural education
Directory of Open Access Journals (Sweden)
Iván Manuel Sánchez Fontalvo
2013-10-01
Full Text Available Needed to be aware of the need to build an intercultural society, awareness must be assumed in all social spheres, where stands the role play education. A role of transcendental, since it must promote educational spaces to form people with virtues and powers that allow them to live together / as in multicultural contexts and social diversities (sometimes uneven in an increasingly globalized and interconnected world, and foster the development of feelings of civic belonging shared before the neighborhood, city, region and country, allowing them concern and critical judgement to marginalization, poverty, misery and inequitable distribution of wealth, causes of structural violence, but at the same time, wanting to work for the welfare and transformation of these scenarios. Since these budgets, it is important to know the approaches and models of intercultural education that have been developed so far, analysing their impact on the contexts educational where apply.
Optimization Model for Environmental Stress Screening of Electronic Components
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
Environmental stress screening (ESS) is a technological process to reduce the costly early field failure ofelectronic components. This paper builds an optimization model for ESS of electronic components to obtain the optimalESS duration. The failure phenomena of ESS are modeled by mix ed distribution, and optimal ESS duration is definedby maximizing life-cycle cost savings under the condition of meeting reliability requirement.
A doping-free approach to carbon nanotube electronics and optoelectronics
Directory of Open Access Journals (Sweden)
Lian-Mao Peng
2012-12-01
Full Text Available The electronic properties of conventional semiconductor are usually controlled by doping, which introduces carriers into the semiconductor but also distortion and scattering centers to the otherwise perfect lattice, leading to increased scattering and power consumption that becomes the limiting factors for the ultimate performance of the next generation electronic devices. Among new materials that have been considered as potential replacing channel materials for silicon, carbon nanotubes (CNTs have been extensively studied and shown to have all the remarkable electronic properties that an ideal electronic material should have, but controlled doping in CNTs has been proved to be challenging. In this article we will review a doping-free approach for constructing nanoelectronic and optoelectronic devices and integrated circuits. This technique relies on a unique property of CNTs, i.e. high quality ohmic contacts can be made to both the conduction band and valence band of a semiconducting CNT. High performance nanoelectronic and optoelectronic devices have been fabricated using CNTs with this method and performance approach to that of quantum limit. In principle high performance electronic devices and optoelectronic devices can be integrated on the same carbon nanotube with the same footing, and this opens new possibilities for electronics beyond the Moore law in the future.
A New Approach in Teaching Power Electronics Control of Electrical Drives using Real-Time
DEFF Research Database (Denmark)
Teodorescu, Remus; Bech, Michael Møller; Blaabjerg, Frede
2000-01-01
A new approach in teaching power electronics and electrical drives is achieved at the Flexible Drives System Laboratory (FDSL) from Aalborg University by using the new Total Development Environment (TDE) concept that allows a full visual block-oriented programming of dynamic real-time systems...
A Bottom-Up Approach for Implementing Electronic Portfolios in a Teacher Education Program
An, Heejung; Wilder, Hilary
2010-01-01
In an effort to generate a bottom-up approach for the program-wide implementation of electronic portfolios, this article first reports on the ways in which teacher candidates perceived the benefits and setbacks of this experience, after an initial course. Second, this article reports on whether and how the teacher candidates continued to develop…
MediaEval 2014: A Multimodal Approach to Drop Detection in Electronic Dance Music
Aljanaki, Anna; Soleymani, Mohammad; Wiering, Frans; Veltkamp, Remco
2014-01-01
We predict drops in electronic dance music (EDM), employing different multimodal approaches. We combine three sources of data: noisy labels collected through crowdsourcing, timed comments from SoundCloud and audio content analysis. We predict the correct labels from the noisy labels using the
Electrostatic models of electron-driven proton transfer across a lipid membrane
Energy Technology Data Exchange (ETDEWEB)
Smirnov, Anatoly Yu; Nori, Franco [Advanced Science Institute, RIKEN, Wako-shi, Saitama, 351-0198 (Japan); Mourokh, Lev G [Department of Physics, Queens College, The City University of New York, Flushing, NY 11367 (United States)
2011-06-15
We present two models for electron-driven uphill proton transport across lipid membranes, with the electron energy converted to the proton gradient via the electrostatic interaction. In the first model, associated with the cytochrome c oxidase complex in the inner mitochondria membranes, the electrostatic coupling to the site occupied by an electron lowers the energy level of the proton-binding site, making proton transfer possible. In the second model, roughly describing the redox loop in a nitrate respiration of E. coli bacteria, an electron displaces a proton from the negative side of the membrane to a shuttle, which subsequently diffuses across the membrane and unloads the proton to its positive side. We show that both models can be described by the same approach, which can be significantly simplified if the system is separated into several clusters, with strong Coulomb interaction inside each cluster and weak transfer couplings between them. We derive and solve the equations of motion for the electron and proton creation/annihilation operators, taking into account the appropriate Coulomb terms, tunnel couplings, and the interaction with the environment. For the second model, these equations of motion are solved jointly with a Langevin-type equation for the shuttle position. We obtain expressions for the electron and proton currents and determine their dependence on the electron and proton voltage build-ups, on-site charging energies, reorganization energies, temperature, and other system parameters. We show that the quantum yield in our models can be up to 100% and the power-conversion efficiency can reach 35%.
A new parametrizable model of molecular electronic structure
Laikov, Dimitri N
2011-01-01
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set of orthogonalized atom-centered basis functions, the variational equations being solved formally within the minimal basis but the effect of polarization functions being included in the spirit of second-order perturbation theory. It is designed to yield good dipole polarizabilities and improved intermolecular potentials with dispersion terms. The molecular integrals include up to three-center one-electron and two-center two-electron terms, all in simple analytical forms. A method to extract the effective one-electron Hamiltonian of nonlocal-exchange Kohn-Sham theory from the coupled-cluster one-electron density matrix is designed and used to get its matrix representation in a molecule-intrinsic minimal basis as an input to the paramtrization procedure -- making a direct link...
Potylitsyn, A. P.; Kolchuzhkin, A. M.; Strokov, S. A.
2016-07-01
A photon spectrum of undulator radiation (UR) is calculated in the semi-classical approach. The UR intensity spectrum is determined by an electron trajectory in the undulator neglecting by energy losses for radiation. Using the Planck's law, the UR photon spectrum can be calculated from the classical intensity spectrum both for linear and nonlinear regimes. The radiation of an electron in a field of strong electromagnetic wave (radiation in the "light" undulator) is considered in the quantum electromagnetic frame. Comparison of results obtained by both approaches has been shown that UR spectra in the whole cone coincide with high accuracy for the case xbeam were simulated with taking into account the discrete process of photon emission along an electron trajectory in both kinds of undulators.
Potapov, Alexander; Ryzhakova, Larisa; Tsegmed, Battuulai
2016-09-01
So-called "killer" electrons are electrons of relativistic energies (more than 1-2 MeV) forming the outer radiation belt. Their fluxes present a serious threat for on-board electronics of spacecraft orbiting in geosynchronous orbit. This provides actuality of the problem of electron flux forecast. The population of energetic electrons grows after immersion of the Earth's magnetosphere into a high-speed stream of the solar wind. One of the main mechanisms of acceleration of magnetospheric electrons to relativistic energies assumed to be their wave-particle interaction with the ultra-low-frequency or very-low-frequency waves. Accordingly, the previously proposed prognostic methods were based on the connection of the outer radiation belt population with the speed of the solar wind and the activity of the low-frequency waves in the magnetosphere. In this paper, we propose to build a forecast based on a new kind of the multiple regressions model with sliding window of predictors. A set of predictors used in the successful multiple regressions model include parameters that reflect processes of replenishment of the outer radiation belt due to the acceleration of seed electrons as well as processes of the devastation of the electron flux in the geosynchronous region due to outward adiabatic transport and outward radial diffusion. To characterize these processes, we use the following set of parameters measured on the ground and in situ: the solar wind speed, density and dynamic pressure of the interplanetary plasma, the intensity of ultra-low-frequency oscillations in front of the magnetosphere and on the ground, the flux of seed electrons (of hundreds eV energy) at geosynchronous orbit, the actual values of the magnetic field at L=6.6, and interplanetary electric field. Coefficients in the model equation are derived from experimental data using the least-squares method. Test calculations using the proposed model have shown promising results.
Free Energy of the Uniform Electron Gas: Testing Analytical Models against First Principle Results
Groth, Simon; Bonitz, Michael
2016-01-01
The uniform electron gas is a key model system in the description of matter, including dense plasmas and solid state systems. However, the simultaneous occurence of quantum, correlation, and thermal effects makes the theoretical description challenging. For these reasons, over the last half century many analytical approaches have been developed the accuracy of which has remained unclear. We have recently obtained the first \\textit{ab initio} data for the exchange correlation free energy of the uniform electron gas [T. Dornheim \\textit{et al.}, Phys.~Rev.~Lett.~\\textbf{117}, 156403 (2016)] which now provides the opportunity to assess the quality of the mentioned approaches and parametrizations. Particular emphasis is put on the warm dense matter regime, where we find significant discrepancies between the different approaches.
Model of Electron Pressure Anisotropy in the Process of Magnetic Reconnection
Divin, A. V.; Lapenta, G.; Markidis, S.
2009-12-01
In our work we use particle-in-cell simulations of plasma for the study of magnetic reconection. Details of the diffusive process inside electron diffusion region (EDR) are explored. Reconnection is considered in two-dimensional antiparallel approach and pressure anisotropy is well-known to provide for collisionless dissipation in such configurations. We identify particles of different trajectories near X-point and their contribution to the pressure tensor anisotropy. Electrons are magnetized far from X-point (gyrotropic particle distribution) but gyrotropy is lost as the magnetic field vanishes near the X-point and electrons behave non-adiabaticly. The transition between inflow distribution and accelerated particles manifests itself as a tilt of distribution function, which creates pressure anisotropy and renders electron pressure divergency to be non-zero. Assuming stationarity of the reconnection process, next we apply test particle approach and trace particles back in time over characteristic meandering time. It allows for the separation between different populations of particles: those particles which meander in the vicinity of X-point are accelerating and trapped, whereas magnetized particles display drift motion and stay inside the inflow region. Model of electron pressure anisotropy is proposed, based on such bi-Maxwellian origin of the distribution function inside EDR. Equating reconnection electric field and divergency of pressure tensor at the X-point, we obtain scalings for the elecron flow velocity, width and total electron current within EDR.
Directory of Open Access Journals (Sweden)
O.Ya.Farenyuk
2006-01-01
Full Text Available The pseudospin-electron model with tunneling splitting of levels is considered. Generalization of dynamic mean-field method for systems with correlated hopping was applied to the investigation of the model. Electron spectra, electron concentrations, average values of pseudospins and grand canonical potential were calculated within the alloy-analogy approximation. Electron spectrum and dependencies of the electron concentrations on chemical potential were obtained. It was shown that in the alloy-analogy approximation, the model possesses the first order phase transition to ferromagnetic state with the change of chemical potential and the second order phase transition with the change of temperature.
Zheng, Xuehe; Ly, Ngan M.; Stuchebrukhov, Alexei A.
2007-12-01
The first-principles method of electron tunneling currents for electron transfer was previously used to compute the electron coupling matrix in the Marcus theory as well as the tunneling pathway at the extended Huckel level of theory of electronic structure for the redox centers in some living systems such as cytochrome c oxidase. We present here the work in recent development of electron tunneling currents theory that implements in its formalism the inherent systematic ZDO approximation used in ZINDO/S quantum chemical model of electronic structure. Together with the molecular orbitals so calculated semiempirically we develop an approach that is consistent in its approximation, more accurate than the previous methodology and particularly applicable to large biological systems which cannot yet be fully treated ab initio. We calibrate this approach with ab initio results for a small model system of protein, the donor-bridge-acceptor complex of (His)2 (Met)Cu+-(Cys)-(Gly5)-(His)Ru3+bpy5Im, and make predictive calculations for the real biological electron transfer systems of His126 Ru-modified blue copper protein Pseudomonas aeruginosa azurin and cytochrome c oxidase. Furthermore, the coupling between electron transfer and energy transfer is demonstrated with the thermal motion in protein dynamics for the case of DNA repair by photolyase. Continuing work is underway on the newly crystallized structure of NADH dehydrogenase, the electron entrance to the cellular electron transport respiratory chain. Combining both the rigor of tunneling currents theory and the expedience of ZINDO/S quantum chemical model our approach offers a useful computational method for long-distance electron transfer in biological systems.
Electron microscopy approach for the visualization of the epithelial and endothelial glycocalyx.
Chevalier, L; Selim, J; Genty, D; Baste, J M; Piton, N; Boukhalfa, I; Hamzaoui, M; Pareige, P; Richard, V
2017-06-01
This study presents a methodological approach for the visualization of the glycocalyx by electron microscopy. The glycocalyx is a three dimensional network mainly composed of glycolipids, glycoproteins and proteoglycans associated with the plasma membrane. Since less than a decade, the epithelial and endothelial glycocalyx proved to play an important role in physiology and pathology, increasing its research interest especially in vascular functions. Therefore, visualization of the glycocalyx requires reliable techniques and its preservation remains challenging due to its fragile and dynamic organization, which is highly sensitive to the different process steps for electron microscopy sampling. In this study, chemical fixation was performed by perfusion as a good alternative to conventional fixation. Additional lanthanum nitrate in the fixative enhances staining of the glycocalyx in transmission electron microscopy bright field and improves its visualization by detecting the elastic scattered electrons, thus providing a chemical contrast. Copyright © 2017 Elsevier Masson SAS. All rights reserved.
Transformer Model in Wide Frequency Bandwidth for Power Electronics Systems
Directory of Open Access Journals (Sweden)
Carlos Gonzalez-Garcia
2013-01-01
Full Text Available The development of the smart grids leads to new challenges on the power electronics equipment and power transformers. The use of power electronic transformer presents several advantages, but new problems related with the application of high frequency voltage and current components come across. Thus, an accurate knowledge of the transformer behavior in a wide frequency range is mandatory. A novel modeling procedure to relate the transformer physical behavior and its frequency response by means of electrical parameters is presented. Its usability is demonstrated by an example where a power transformer is used as filter and voltage reducer in an AC-DC-AC converter.
Hopping electron model with geometrical frustration: kinetic Monte Carlo simulations
Terao, Takamichi
2016-09-01
The hopping electron model on the Kagome lattice was investigated by kinetic Monte Carlo simulations, and the non-equilibrium nature of the system was studied. We have numerically confirmed that aging phenomena are present in the autocorrelation function C ({t,tW )} of the electron system on the Kagome lattice, which is a geometrically frustrated lattice without any disorder. The waiting-time distributions p(τ ) of hopping electrons of the system on Kagome lattice has been also studied. It is confirmed that the profile of p (τ ) obtained at lower temperatures obeys the power-law behavior, which is a characteristic feature of continuous time random walk of electrons. These features were also compared with the characteristics of the Coulomb glass model, used as a model of disordered thin films and doped semiconductors. This work represents an advance in the understanding of the dynamics of geometrically frustrated systems and will serve as a basis for further studies of these physical systems.
Chapman, Michael S; Trzynka, Andrew; Chapman, Brynmor K
2013-04-01
When refining the fit of component atomic structures into electron microscopic reconstructions, use of a resolution-dependent atomic density function makes it possible to jointly optimize the atomic model and imaging parameters of the microscope. Atomic density is calculated by one-dimensional Fourier transform of atomic form factors convoluted with a microscope envelope correction and a low-pass filter, allowing refinement of imaging parameters such as resolution, by optimizing the agreement of calculated and experimental maps. A similar approach allows refinement of atomic displacement parameters, providing indications of molecular flexibility even at low resolution. A modest improvement in atomic coordinates is possible following optimization of these additional parameters. Methods have been implemented in a Python program that can be used in stand-alone mode for rigid-group refinement, or embedded in other optimizers for flexible refinement with stereochemical restraints. The approach is demonstrated with refinements of virus and chaperonin structures at resolutions of 9 through 4.5 Å, representing regimes where rigid-group and fully flexible parameterizations are appropriate. Through comparisons to known crystal structures, flexible fitting by RSRef is shown to be an improvement relative to other methods and to generate models with all-atom rms accuracies of 1.5-2.5 Å at resolutions of 4.5-6 Å.
Analog electronic model of the lobster pyloric central pattern generator
Energy Technology Data Exchange (ETDEWEB)
Volkovskii, A [Institute for Nonlinear Science, University of California San Diego, CA (United States); Brugioni, S [Institute for Nonlinear Science, University of California San Diego, CA (United States); Istituto Nazionale di Ottica Applicata Largo E. Fermi 6 50125 Florence (Italy); Levi, R [Institute for Nonlinear Science, University of California San Diego, CA (United States); Rabinovich, M [Institute for Nonlinear Science, University of California San Diego, CA (United States); Selverston, A [Institute for Nonlinear Science, University of California San Diego, CA (United States); Abarbane, H D I [Institute for Nonlinear Science, University of California San Diego, CA (United States)
2005-01-01
An electronic circuit intended to simulate the nonlinear dynamics of a simplified 3-cell model of the pyloric central pattern generator in California spiny lobster stomato gastric ganglion is presented. The model employs the synaptic phase locked loop (SPLL) concept where the frequency of oscillations of a postsynaptic cell is mainly controlled by the synaptic current which depends on the phase shift between the oscillations. The theoretical study showed that the system has a stable steady state with correct phase shifts between the oscillations and that this regime is stable when the frequency of the pacemaker cell is varied over a wide range. The main bifurcations in the system were studied analytically, in computer simulations, and in experiments with the electronic circuit. The experimental measurements are in good agreement with the expectations of the theoretical model.
The Development Model Electronic Commerce of Regional Agriculture
Kang, Jun; Cai, Lecai; Li, Hongchan
With the developing of the agricultural information, it is inevitable trend of the development of agricultural electronic commercial affairs. On the basis of existing study on the development application model of e-commerce, combined with the character of the agricultural information, compared with the developing model from the theory and reality, a new development model electronic commerce of regional agriculture base on the government is put up, and such key issues as problems of the security applications, payment mode, sharing mechanisms, and legal protection are analyzed, etc. The among coordination mechanism of the region is discussed on, it is significance for regulating the development of agricultural e-commerce and promoting the regional economical development.
A Bayesian modeling approach for generalized semiparametric structural equation models.
Song, Xin-Yuan; Lu, Zhao-Hua; Cai, Jing-Heng; Ip, Edward Hak-Sing
2013-10-01
In behavioral, biomedical, and psychological studies, structural equation models (SEMs) have been widely used for assessing relationships between latent variables. Regression-type structural models based on parametric functions are often used for such purposes. In many applications, however, parametric SEMs are not adequate to capture subtle patterns in the functions over the entire range of the predictor variable. A different but equally important limitation of traditional parametric SEMs is that they are not designed to handle mixed data types-continuous, count, ordered, and unordered categorical. This paper develops a generalized semiparametric SEM that is able to handle mixed data types and to simultaneously model different functional relationships among latent variables. A structural equation of the proposed SEM is formulated using a series of unspecified smooth functions. The Bayesian P-splines approach and Markov chain Monte Carlo methods are developed to estimate the smooth functions and the unknown parameters. Moreover, we examine the relative benefits of semiparametric modeling over parametric modeling using a Bayesian model-comparison statistic, called the complete deviance information criterion (DIC). The performance of the developed methodology is evaluated using a simulation study. To illustrate the method, we used a data set derived from the National Longitudinal Survey of Youth.
Directory of Open Access Journals (Sweden)
Hongzhang Zheng
Full Text Available BACKGROUNDS: Electronic medical records (EMR form a rich repository of information that could benefit public health. We asked how structured and free-text narrative EMR data should be combined to improve epidemic surveillance for acute respiratory infections (ARI. METHODS: Eight previously characterized ARI case detection algorithms (CDA were applied to historical EMR entries to create authentic time series of daily ARI case counts (background. An epidemic model simulated influenza cases (injection. From the time of the injection, cluster-detection statistics were applied daily on paired background+injection (combined and background-only time series. This cycle was then repeated with the injection shifted to each week of the evaluation year. We computed: a the time from injection to the first statistical alarm uniquely found in the combined dataset (Detection Delay; b how often alarms originated in the background-only dataset (false-alarm rate, or FAR; and c the number of cases found within these false alarms (Caseload. For each CDA, we plotted the Detection Delay as a function of FAR or Caseload, over a broad range of alarm thresholds. RESULTS: CDAs that combined text analyses seeking ARI symptoms in clinical notes with provider-assigned diagnostic codes in order to maximize the precision rather than the sensitivity of case-detection lowered Detection Delay at any given FAR or Caseload. CONCLUSION: An empiric approach can guide the integration of EMR data into case-detection methods that improve both the timeliness and efficiency of epidemic detection.
Li, Chenyang; Verma, Prakash; Hannon, Kevin P; Evangelista, Francesco A
2017-08-21
We propose an economical state-specific approach to evaluate electronic excitation energies based on the driven similarity renormalization group truncated to second order (DSRG-PT2). Starting from a closed-shell Hartree-Fock wave function, a model space is constructed that includes all single or single and double excitations within a given set of active orbitals. The resulting VCIS-DSRG-PT2 and VCISD-DSRG-PT2 methods are introduced and benchmarked on a set of 28 organic molecules [M. Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. Taking CC3 results as reference values, mean absolute deviations of 0.32 and 0.22 eV are observed for VCIS-DSRG-PT2 and VCISD-DSRG-PT2 excitation energies, respectively. Overall, VCIS-DSRG-PT2 yields results with accuracy comparable to those from time-dependent density functional theory using the B3LYP functional, while VCISD-DSRG-PT2 gives excitation energies comparable to those from equation-of-motion coupled cluster with singles and doubles.
Spintronic device modeling and evaluation using modular approach to spintronics
Ganguly, Samiran
Spintronics technology finds itself in an exciting stage today. Riding on the backs of rapid growth and impressive advances in materials and phenomena, it has started to make headway in the memory industry as solid state magnetic memories (STT-MRAM) and is considered a possible candidate to replace the CMOS when its scaling reaches physical limits. It is necessary to bring all these advances together in a coherent fashion to explore and evaluate the potential of spintronic devices. This work creates a framework for this exploration and evaluation based on Modular Approach to Spintronics, which encapsulate the physics of transport of charge and spin through materials and the phenomenology of magnetic dynamics and interaction in benchmarked elemental modules. These modules can then be combined together to form spin-circuit models of complex spintronic devices and structures which can be simulated using SPICE like circuit simulators. In this work we demonstrate how Modular Approach to Spintronics can be used to build spin-circuit models of functional spintronic devices of all types: memory, logic, and oscillators. We then show how Modular Approach to Spintronics can help identify critical factors behind static and dynamic dissipation in spintronic devices and provide remedies by exploring the use of various alternative materials and phenomena. Lastly, we show the use of Modular Approach to Spintronics in exploring new paradigms of computing enabled by the inherent physics of spintronic devices. We hope that this work will encourage more research and experiments that will establish spintronics as a viable technology for continued advancement of electronics.
Iannelli, Luigi
2012-01-01
The increased efficiency and quality constraints imposed on electrical energy systems have inspired a renewed research interest in the study of formal approaches to the analysis and control of power electronics converters. Switched systems represent a useful framework for modeling these converters and the peculiarities of their operating conditions and control goals justify the specific classification of “switched electronic systems”. Indeed, idealized switched models of power converters introduce problems not commonly encountered when analyzing generic switched models or non-switched electrical networks. In that sense the analysis of switched electronic systems represents a source for new ideas and benchmarks for switched and hybrid systems generally. Dynamics and Control of Switched Electronic Systems draws on the expertise of an international group of expert contributors to give an overview of recent advances in the modeling, simulation and control of switched electronic systems. The reader is provided...
Energy Technology Data Exchange (ETDEWEB)
Ramakrishnan, Raghunathan, E-mail: r.ramakrishnan@unibas.ch [Institute of Physical Chemistry, National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Nest, Mathias [Theoretische Chemie, Technische Universität München, Lichtenbergstr. 4, 85747 Garching (Germany)
2015-01-13
Highlights: • We model electron dynamics across cyano alkanethiolates attached to gold cluster. • We present electron transfer time scales from TD-DFT and TD-CI based simulations. • Both DFT and CI methods qualitatively predict the trend in time scales. • TD-CI predicts the experimental relative time scale very accurately. - Abstract: We employ wavepacket simulations based on many-body time-dependent configuration interaction (TD-CI), and single active electron theories, to predict the ultrafast molecule/metal electron transfer time scales, in cyano alkanethiolates bonded to model gold clusters. The initial states represent two excited states where a valence electron is promoted to one of the two virtual π{sup ∗} molecular orbitals localized on the cyanide fragment. The ratio of the two time scales indicate the efficiency of one charge transfer channel over the other. In both our one-and many-electron simulations, this ratio agree qualitatively with each other as well as with the previously reported experimental time scales (Blobner et al., 2012), measured for a macroscopic metal surface. We study the effect of cluster size and the description of electron correlation on the charge transfer process.
Modeling power electronics and interfacing energy conversion systems
Simões, Marcelo Godoy
2017-01-01
Discusses the application of mathematical and engineering tools for modeling, simulation and control oriented for energy systems, power electronics and renewable energy. This book builds on the background knowledge of electrical circuits, control of dc/dc converters and inverters, energy conversion and power electronics. The book shows readers how to apply computational methods for multi-domain simulation of energy systems and power electronics engineering problems. Each chapter has a brief introduction on the theoretical background, a description of the problems to be solved, and objectives to be achieved. Block diagrams, electrical circuits, mathematical analysis or computer code are covered. Each chapter concludes with discussions on what should be learned, suggestions for further studies and even some experimental work.
Improving CASINO performance for models with large number of electrons
Energy Technology Data Exchange (ETDEWEB)
Anton, L; Alfe, D; Hood, R Q; Tanqueray, D
2009-05-13
Quantum Monte Carlo calculations have at their core algorithms based on statistical ensembles of multidimensional random walkers which are straightforward to use on parallel computers. Nevertheless some computations have reached the limit of the memory resources for models with more than 1000 electrons because of the need to store a large amount of electronic orbitals related data. Besides that, for systems with large number of electrons, it is interesting to study if the evolution of one configuration of random walkers can be done faster in parallel. We present a comparative study of two ways to solve these problems: (1) distributed orbital data done with MPI or Unix inter-process communication tools, (2) second level parallelism for configuration computation.
Directory of Open Access Journals (Sweden)
Monier-Vinard Eric
2013-01-01
Full Text Available The recent Printed Wiring Board embedding technology is an attractive packaging alternative that allows a very high degree of miniaturization by stacking multiple layers of embedded chips. This disruptive technology will further increase the thermal management challenges by concentrating heat dissipation at the heart of the organic substrate structure. In order to allow the electronic designer to early analyze the limits of the power dissipation, depending on the embedded chip location inside the board, as well as the thermal interactions with other buried chips or surface mounted electronic components, an analytical thermal modelling approach was established. The presented work describes the comparison of the analytical model results with the numerical models of various embedded chips configurations. The thermal behaviour predictions of the analytical model, found to be within ±10% of relative error, demonstrate its relevance for modelling high density electronic board. Besides the approach promotes a practical solution to study the potential gain to conduct a part of heat flow from the components towards a set of localized cooled board pads.
Energy Technology Data Exchange (ETDEWEB)
Plimley, Brian, E-mail: brian.plimley@gmail.com [Nuclear Engineering Department, University of California, Berkeley, CA (United States); Coffer, Amy; Zhang, Yigong [Nuclear Engineering Department, University of California, Berkeley, CA (United States); Vetter, Kai [Nuclear Engineering Department, University of California, Berkeley, CA (United States); Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA (United States)
2016-08-11
Previously, scientific silicon charge-coupled devices (CCDs) with 10.5-μm pixel pitch and a thick (650 μm), fully depleted bulk have been used to measure gamma-ray-induced fast electrons and demonstrate electron track Compton imaging. A model of the response of this CCD was also developed and benchmarked to experiment using Monte Carlo electron tracks. We now examine the trade-off in pixel pitch and electronic noise. We extend our CCD response model to different pixel pitch and readout noise per pixel, including pixel pitch of 2.5 μm, 5 μm, 10.5 μm, 20 μm, and 40 μm, and readout noise from 0 eV/pixel to 2 keV/pixel for 10.5 μm pixel pitch. The CCD images generated by this model using simulated electron tracks are processed by our trajectory reconstruction algorithm. The performance of the reconstruction algorithm defines the expected angular sensitivity as a function of electron energy, CCD pixel pitch, and readout noise per pixel. Results show that our existing pixel pitch of 10.5 μm is near optimal for our approach, because smaller pixels add little new information but are subject to greater statistical noise. In addition, we measured the readout noise per pixel for two different device temperatures in order to estimate the effect of temperature on the reconstruction algorithm performance, although the readout is not optimized for higher temperatures. The noise in our device at 240 K increases the FWHM of angular measurement error by no more than a factor of 2, from 26° to 49° FWHM for electrons between 425 keV and 480 keV. Therefore, a CCD could be used for electron-track-based imaging in a Peltier-cooled device.
Plimley, Brian; Coffer, Amy; Zhang, Yigong; Vetter, Kai
2016-08-01
Previously, scientific silicon charge-coupled devices (CCDs) with 10.5-μm pixel pitch and a thick (650 μm), fully depleted bulk have been used to measure gamma-ray-induced fast electrons and demonstrate electron track Compton imaging. A model of the response of this CCD was also developed and benchmarked to experiment using Monte Carlo electron tracks. We now examine the trade-off in pixel pitch and electronic noise. We extend our CCD response model to different pixel pitch and readout noise per pixel, including pixel pitch of 2.5 μm, 5 μm, 10.5 μm, 20 μm, and 40 μm, and readout noise from 0 eV/pixel to 2 keV/pixel for 10.5 μm pixel pitch. The CCD images generated by this model using simulated electron tracks are processed by our trajectory reconstruction algorithm. The performance of the reconstruction algorithm defines the expected angular sensitivity as a function of electron energy, CCD pixel pitch, and readout noise per pixel. Results show that our existing pixel pitch of 10.5 μm is near optimal for our approach, because smaller pixels add little new information but are subject to greater statistical noise. In addition, we measured the readout noise per pixel for two different device temperatures in order to estimate the effect of temperature on the reconstruction algorithm performance, although the readout is not optimized for higher temperatures. The noise in our device at 240 K increases the FWHM of angular measurement error by no more than a factor of 2, from 26° to 49° FWHM for electrons between 425 keV and 480 keV. Therefore, a CCD could be used for electron-track-based imaging in a Peltier-cooled device.
MATHEMATICAL MODELING OF EXTRACELLULAR ELECTRON TRANSFER IN BIOFILMS
Energy Technology Data Exchange (ETDEWEB)
Renslow, Ryan S.; Babauta, Jerome T.; Kuprat, Andrew P.; Schenk, Jim; Ivory, Cornelius; Fredrickson, Jim K.; Beyenal, Haluk
2015-09-12
Electrochemically active biofilms have a unique form of respiration in which they utilize solid external materials as terminal electron acceptors for their metabolism. Currently, two primary mechanisms have been identified for long-range extracellular electron transfer (EET): a diffusion- and a conduction-based mechanism. Evidence in the literature suggests that some biofilms, particularly Shewanella oneidensis, produce the requisite components for both mechanisms. In this study, a generic model is presented that incorporates the diffusion- and the conduction-based mechanisms and allows electrochemically active biofilms to utilize both simultaneously. The model was applied to S. oneidensis and Geobacter sulfurreducens biofilms using experimentally generated data found in the literature. Our simulation results show that 1) biofilms having both mechanisms available, especially if they can interact, may have a metabolic advantage over biofilms that can use only a single mechanism; 2) the thickness of G. sulfurreducens biofilms is likely not limited by conductivity; 3) accurate intrabiofilm diffusion coefficient values are critical for current generation predictions; and 4) the local biofilm potential and redox potential are two distinct parameters and cannot be assumed to have identical values. Finally, we determined that simulated cyclic and squarewave voltammetry based on our model are currently not capable of determining the specific percentages of extracellular electron transfer mechanisms in a biofilm. The developed model will be a critical tool for designing experiments to explain EET mechanisms.
Modeling biofilms with dual extracellular electron transfer mechanisms
Renslow, Ryan; Babauta, Jerome; Kuprat, Andrew; Schenk, Jim; Ivory, Cornelius; Fredrickson, Jim; Beyenal, Haluk
2013-01-01
Electrochemically active biofilms have a unique form of respiration in which they utilize solid external materials as terminal electron acceptors for their metabolism. Currently, two primary mechanisms have been identified for long-range extracellular electron transfer (EET): a diffusion- and a conduction-based mechanism. Evidence in the literature suggests that some biofilms, particularly Shewanella oneidensis, produce the requisite components for both mechanisms. In this study, a generic model is presented that incorporates the diffusion- and the conduction-based mechanisms and allows electrochemically active biofilms to utilize both simultaneously. The model was applied to S. oneidensis and Geobacter sulfurreducens biofilms using experimentally generated data found in the literature. Our simulation results show that 1) biofilms having both mechanisms available, especially if they can interact, may have a metabolic advantage over biofilms that can use only a single mechanism; 2) the thickness of G. sulfurreducens biofilms is likely not limited by conductivity; 3) accurate intrabiofilm diffusion coefficient values are critical for current generation predictions; and 4) the local biofilm potential and redox potential are two distinct parameters and cannot be assumed to have identical values. Finally, we determined that simulated cyclic and squarewave voltammetry based on our model are currently not capable of determining the specific percentages of extracellular electron transfer mechanisms in a biofilm. The developed model will be a critical tool for designing experiments to explain EET mechanisms. PMID:24113651
An integrated approach to permeability modeling using micro-models
Energy Technology Data Exchange (ETDEWEB)
Hosseini, A.H.; Leuangthong, O.; Deutsch, C.V. [Society of Petroleum Engineers, Canadian Section, Calgary, AB (Canada)]|[Alberta Univ., Edmonton, AB (Canada)
2008-10-15
An important factor in predicting the performance of steam assisted gravity drainage (SAGD) well pairs is the spatial distribution of permeability. Complications that make the inference of a reliable porosity-permeability relationship impossible include the presence of short-scale variability in sand/shale sequences; preferential sampling of core data; and uncertainty in upscaling parameters. Micro-modelling is a simple and effective method for overcoming these complications. This paper proposed a micro-modeling approach to account for sampling bias, small laminated features with high permeability contrast, and uncertainty in upscaling parameters. The paper described the steps and challenges of micro-modeling and discussed the construction of binary mixture geo-blocks; flow simulation and upscaling; extended power law formalism (EPLF); and the application of micro-modeling and EPLF. An extended power-law formalism to account for changes in clean sand permeability as a function of macroscopic shale content was also proposed and tested against flow simulation results. There was close agreement between the model and simulation results. The proposed methodology was also applied to build the porosity-permeability relationship for laminated and brecciated facies of McMurray oil sands. Experimental data was in good agreement with the experimental data. 8 refs., 17 figs.
Development of a computationally efficient urban modeling approach
DEFF Research Database (Denmark)
Wolfs, Vincent; Murla, Damian; Ntegeka, Victor
2016-01-01
This paper presents a parsimonious and data-driven modelling approach to simulate urban floods. Flood levels simulated by detailed 1D-2D hydrodynamic models can be emulated using the presented conceptual modelling approach with a very short calculation time. In addition, the model detail can be a...
Modeling and multidimensional optimization of a tapered free electron laser
Directory of Open Access Journals (Sweden)
Y. Jiao
2012-05-01
Full Text Available Energy extraction efficiency of a free electron laser (FEL can be greatly increased using a tapered undulator and self-seeding. However, the extraction rate is limited by various effects that eventually lead to saturation of the peak intensity and power. To better understand these effects, we develop a model extending the Kroll-Morton-Rosenbluth, one-dimensional theory to include the physics of diffraction, optical guiding, and radially resolved particle trapping. The predictions of the model agree well with that of the GENESIS single-frequency numerical simulations. In particular, we discuss the evolution of the electron-radiation interaction along the tapered undulator and show that the decreasing of refractive guiding is the major cause of the efficiency reduction, particle detrapping, and then saturation of the radiation power. With this understanding, we develop a multidimensional optimization scheme based on GENESIS simulations to increase the energy extraction efficiency via an improved taper profile and variation in electron beam radius. We present optimization results for hard x-ray tapered FELs, and the dependence of the maximum extractable radiation power on various parameters of the initial electron beam, radiation field, and the undulator system. We also study the effect of the sideband growth in a tapered FEL. Such growth induces increased particle detrapping and thus decreased refractive guiding that together strongly limit the overall energy extraction efficiency.
Energy Technology Data Exchange (ETDEWEB)
Mohebbi, Razie; Seyed-Yazdi, Jamileh, E-mail: j.seyedyazdi@vru.ac.ir
2016-06-01
In this paper we have investigated the electronic transmission of systems electrode–benzene–electrode using the Landauer approach. The effect of different electrodes made of metal (Au) and semiconductors (Si, TiO{sub 2}) is investigated. These three electrodes are compared between them and the results show that the electronic transmission of benzene junctions, when using semiconductor electrodes, is associated to a gap in transmission which is due to the electrodes band gap. As a consequence, a threshold voltage is necessary to obtain conducting channels.
Sudhan Reddy Gudur, Madhu; Hara, Wendy; Le, Quynh-Thu; Wang, Lei; Xing, Lei; Li, Ruijiang
2014-11-01
MRI significantly improves the accuracy and reliability of target delineation in radiation therapy for certain tumors due to its superior soft tissue contrast compared to CT. A treatment planning process with MRI as the sole imaging modality will eliminate systematic CT/MRI co-registration errors, reduce cost and radiation exposure, and simplify clinical workflow. However, MRI lacks the key electron density information necessary for accurate dose calculation and generating reference images for patient setup. The purpose of this work is to develop a unifying method to derive electron density from standard T1-weighted MRI. We propose to combine both intensity and geometry information into a unifying probabilistic Bayesian framework for electron density mapping. For each voxel, we compute two conditional probability density functions (PDFs) of electron density given its: (1) T1-weighted MRI intensity, and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of the atlas and test patient. The two conditional PDFs containing intensity and geometry information are combined into a unifying posterior PDF, whose mean value corresponds to the optimal electron density value under the mean-square error criterion. We evaluated the algorithm’s accuracy of electron density mapping and its ability to detect bone in the head for eight patients, using an additional patient as the atlas or template. Mean absolute HU error between the estimated and true CT, as well as receiver operating characteristics for bone detection (HU > 200) were calculated. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 126, compared with 139 for deformable registration (p = 2 × 10-4), 283 for the intensity approach (p = 2 × 10-6) and 282 without density
An Abraham-Lorentz-like equation for the electron from the worldline variational approach to QED
Rosenfelder, R.; Schreiber, A. W.
2004-09-01
The variational equation for the mean square displacement of the electron in the polaron worldline approach to quenched QED can be cast into a form which closely resembles the classical Abraham-Lorentz equation but without the conceptual and practical diseases of the latter. The connection with delay equations describing field retardation effects is also established. As applications we solve this integro-differential equation numerically for various values of the coupling constant and cut-off and re-derive the variational approximation to the anomalous mass dimension of the electron found recently.
An Abraham-Lorentz-like equation for the electron from the worldline variational approach to QED
Energy Technology Data Exchange (ETDEWEB)
Rosenfelder, R. [Paul Scherrer Institute, Villigen PSI (Switzerland); Schreiber, A.W. [University of Adelaide, Department of Physics and Mathematical Physics, and Research Centre for the Subatomic Structure of Matter, Adelaide (Australia)
2004-09-01
The variational equation for the mean square displacement of the electron in the polaron worldline approach to quenched QED can be cast into a form which closely resembles the classical Abraham-Lorentz equation but without the conceptual and practical diseases of the latter. The connection with delay equations describing field retardation effects is also established. As applications we solve this integro-differential equation numerically for various values of the coupling constant and cut-off and re-derive the variational approximation to the anomalous mass dimension of the electron found recently. (orig.)
Gudur, Madhu Sudhan Reddy; Hara, Wendy; Le, Quynh-Thu; Wang, Lei; Xing, Lei; Li, Ruijiang
2014-11-07
MRI significantly improves the accuracy and reliability of target delineation in radiation therapy for certain tumors due to its superior soft tissue contrast compared to CT. A treatment planning process with MRI as the sole imaging modality will eliminate systematic CT/MRI co-registration errors, reduce cost and radiation exposure, and simplify clinical workflow. However, MRI lacks the key electron density information necessary for accurate dose calculation and generating reference images for patient setup. The purpose of this work is to develop a unifying method to derive electron density from standard T1-weighted MRI. We propose to combine both intensity and geometry information into a unifying probabilistic Bayesian framework for electron density mapping. For each voxel, we compute two conditional probability density functions (PDFs) of electron density given its: (1) T1-weighted MRI intensity, and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of the atlas and test patient. The two conditional PDFs containing intensity and geometry information are combined into a unifying posterior PDF, whose mean value corresponds to the optimal electron density value under the mean-square error criterion. We evaluated the algorithm's accuracy of electron density mapping and its ability to detect bone in the head for eight patients, using an additional patient as the atlas or template. Mean absolute HU error between the estimated and true CT, as well as receiver operating characteristics for bone detection (HU > 200) were calculated. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 126, compared with 139 for deformable registration (p = 2 × 10(-4)), 283 for the intensity approach (p = 2 × 10(-6)) and 282 without density
Modeling healthcare authorization and claim submissions using the openEHR dual-model approach
Directory of Open Access Journals (Sweden)
Freire Sergio M
2011-10-01
Full Text Available Abstract Background The TISS standard is a set of mandatory forms and electronic messages for healthcare authorization and claim submissions among healthcare plans and providers in Brazil. It is not based on formal models as the new generation of health informatics standards suggests. The objective of this paper is to model the TISS in terms of the openEHR archetype-based approach and integrate it into a patient-centered EHR architecture. Methods Three approaches were adopted to model TISS. In the first approach, a set of archetypes was designed using ENTRY subclasses. In the second one, a set of archetypes was designed using exclusively ADMIN_ENTRY and CLUSTERs as their root classes. In the third approach, the openEHR ADMIN_ENTRY is extended with classes designed for authorization and claim submissions, and an ISM_TRANSITION attribute is added to the COMPOSITION class. Another set of archetypes was designed based on this model. For all three approaches, templates were designed to represent the TISS forms. Results The archetypes based on the openEHR RM (Reference Model can represent all TISS data structures. The extended model adds subclasses and an attribute to the COMPOSITION class to represent information on authorization and claim submissions. The archetypes based on all three approaches have similar structures, although rooted in different classes. The extended openEHR RM model is more semantically aligned with the concepts involved in a claim submission, but may disrupt interoperability with other systems and the current tools must be adapted to deal with it. Conclusions Modeling the TISS standard by means of the openEHR approach makes it aligned with ISO recommendations and provides a solid foundation on which the TISS can evolve. Although there are few administrative archetypes available, the openEHR RM is expressive enough to represent the TISS standard. This paper focuses on the TISS but its results may be extended to other billing
Quantitative model studies for interfaces in organic electronic devices
Gottfried, J. Michael
2016-11-01
In organic light-emitting diodes and similar devices, organic semiconductors are typically contacted by metal electrodes. Because the resulting metal/organic interfaces have a large impact on the performance of these devices, their quantitative understanding is indispensable for the further rational development of organic electronics. A study by Kröger et al (2016 New J. Phys. 18 113022) of an important single-crystal based model interface provides detailed insight into its geometric and electronic structure and delivers valuable benchmark data for computational studies. In view of the differences between typical surface-science model systems and real devices, a ‘materials gap’ is identified that needs to be addressed by future research to make the knowledge obtained from fundamental studies even more beneficial for real-world applications.
Modeling Crabbing Dynamics in an Electron-Ion Collider
Energy Technology Data Exchange (ETDEWEB)
Castilla, Alejandro [Thomas Jefferson National Accelerator Facility, Newport News, VA (United States); Old Dominion Univ., Norfolk, VA (United States); Univ. de Guanajuato (DCI-UG), Leon (Mexico); Morozov, Vasiliy S. [Thomas Jefferson National Accelerator Facility, Newport News, VA (United States); Satogata, Todd J. [Thomas Jefferson National Accelerator Facility, Newport News, VA (United States); Old Dominion Univ., Norfolk, VA (United States); Delayen, Jean R. [Thomas Jefferson National Accelerator Facility, Newport News, VA (United States); Old Dominion Univ., Norfolk, VA (United States)
2015-09-01
A local crabbing scheme requires π/2 (mod π) horizontal betatron phase advances from an interaction point (IP) to the crab cavities on each side of it. However, realistic phase advances generated by sets of quadrupoles, or Final Focusing Blocks (FFB), between the crab cavities located in the expanded beam regions and the IP differ slightly from π/2. To understand the effect of crabbing on the beam dynamics in this case, a simple model of the optics of the Medium Energy Electron-Ion Collider (MEIC) including local crabbing was developed using linear matrices and then studied numerically over multiple turns (1000 passes) of both electron and proton bunches. The same model was applied to both local and global crabbing schemes to determine the linear-order dynamical effects of the synchro-betatron coupling induced by crabbing.
Variability of Protein Structure Models from Electron Microscopy.
Monroe, Lyman; Terashi, Genki; Kihara, Daisuke
2017-03-02
An increasing number of biomolecular structures are solved by electron microscopy (EM). However, the quality of structure models determined from EM maps vary substantially. To understand to what extent structure models are supported by information embedded in EM maps, we used two computational structure refinement methods to examine how much structures can be refined using a dataset of 49 maps with accompanying structure models. The extent of structure modification as well as the disagreement between refinement models produced by the two computational methods scaled inversely with the global and the local map resolutions. A general quantitative estimation of deviations of structures for particular map resolutions are provided. Our results indicate that the observed discrepancy between the deposited map and the refined models is due to the lack of structural information present in EM maps and thus these annotations must be used with caution for further applications.
MODEL PSEUDOPOTENTIAL OF THE ELECTRON - NEGATIVE ION INTERACTION
Directory of Open Access Journals (Sweden)
Yu.Rudavskii
2003-01-01
Full Text Available Generalization of the Anderson model to describe the states of electronegative impurities in liquid-metal alloys is the main aim of the present paper. The effects of the random inner field on the charge impurity states is accounted for selfconsistently. Qualitative and quantitative estimation of hamiltonian parameters has been carried out. The limits of the proposed model applicability to a description of real systems are considered. Especially, the case of the oxygen impurity in liquid sodium is studied. The modelling of the proper electron-ionic interaction potential is the main goal of the paper. The parameters of the proposed pseudopotential are analyzed in detail. The comparison with other model potentials have been carried out. Resistivity of liquid sodium containing the oxygen impurities is calculated with utilizing the form-factor of the proposed model potential. Dependence of the resistivity on impurity concentration and on the charge states is received.
Modeling of an Electron Injector for the AWAKE Project
Mete, O; Apsimon, R; Burt, G; Doebert, S; Fiorito, R; Welsch, C
2015-01-01
Particle-in-cell simulations were performed by using PARMELA to characterise an electron injector with a booster linac for the AWAKE project in order to provide the baseline specifications required by the plasma wakefield experiments. Tolerances and errors were investigated. A 3 GHz travelling wave structure designed by using CST code. Particles were tracked by using the field maps acquired from these electromagnetic simulations. These results are pre- sented in comparison with the generic accelerating structure model within PARMELA.
Electric Dipole Moments of Neutron and Electron in Supersymmetric Model
Aoki, Mayumi; Kadoyoshi, Tomoko; Sugamoto, Akio; Oshimo, Noriyuki
1997-01-01
The electric dipole moments (EDMs) of the neutron and the electron are reviewed within the framework of the supersymmetric standard model (SSM) based on grand unified theories coupled to N=1 supergravity. Taking into account one-loop and two-loop contributions to the EDMs, we explore SSM parameter space consistent with experiments and discuss predicted values for the EDMs. Implications of baryon asymmetry of our universe for the EDMs are also discussed.
Monte Carlo model for electron degradation in xenon gas
Mukundan, Vrinda
2016-01-01
We have developed a Monte Carlo model for studying the local degradation of electrons in the energy range 9-10000 eV in xenon gas. Analytically fitted form of electron impact cross sections for elastic and various inelastic processes are fed as input data to the model. Two dimensional numerical yield spectrum, which gives information on the number of energy loss events occurring in a particular energy interval, is obtained as output of the model. Numerical yield spectrum is fitted analytically, thus obtaining analytical yield spectrum. The analytical yield spectrum can be used to calculate electron fluxes, which can be further employed for the calculation of volume production rates. Using yield spectrum, mean energy per ion pair and efficiencies of inelastic processes are calculated. The value for mean energy per ion pair for Xe is 22 eV at 10 keV. Ionization dominates for incident energies greater than 50 eV and is found to have an efficiency of 65% at 10 keV. The efficiency for the excitation process is 30%...
Monte Carlo model for electron degradation in methane
Bhardwaj, Anil
2015-01-01
We present a Monte Carlo model for degradation of 1-10,000 eV electrons in an atmosphere of methane. The electron impact cross sections for CH4 are compiled and analytical representations of these cross sections are used as input to the model.model.Yield spectra, which provides information about the number of inelastic events that have taken place in each energy bin, is used to calculate the yield (or population) of various inelastic processes. The numerical yield spectra, obtained from the Monte Carlo simulations, is represented analytically, thus generating the Analytical Yield Spectra (AYS). AYS is employed to obtain the mean energy per ion pair and efficiencies of various inelastic processes.Mean energy per ion pair for neutral CH4 is found to be 26 (27.8) eV at 10 (0.1) keV. Efficiency calculation showed that ionization is the dominant process at energies >50 eV, for which more than 50% of the incident electron energy is used. Above 25 eV, dissociation has an efficiency of 27%. Below 10 eV, vibrational e...
Connectivity of channelized reservoirs: a modelling approach
Energy Technology Data Exchange (ETDEWEB)
Larue, David K. [ChevronTexaco, Bakersfield, CA (United States); Hovadik, Joseph [ChevronTexaco, San Ramon, CA (United States)
2006-07-01
Connectivity represents one of the fundamental properties of a reservoir that directly affects recovery. If a portion of the reservoir is not connected to a well, it cannot be drained. Geobody or sandbody connectivity is defined as the percentage of the reservoir that is connected, and reservoir connectivity is defined as the percentage of the reservoir that is connected to wells. Previous studies have mostly considered mathematical, physical and engineering aspects of connectivity. In the current study, the stratigraphy of connectivity is characterized using simple, 3D geostatistical models. Based on these modelling studies, stratigraphic connectivity is good, usually greater than 90%, if the net: gross ratio, or sand fraction, is greater than about 30%. At net: gross values less than 30%, there is a rapid diminishment of connectivity as a function of net: gross. This behaviour between net: gross and connectivity defines a characteristic 'S-curve', in which the connectivity is high for net: gross values above 30%, then diminishes rapidly and approaches 0. Well configuration factors that can influence reservoir connectivity are well density, well orientation (vertical or horizontal; horizontal parallel to channels or perpendicular) and length of completion zones. Reservoir connectivity as a function of net: gross can be improved by several factors: presence of overbank sandy facies, deposition of channels in a channel belt, deposition of channels with high width/thickness ratios, and deposition of channels during variable floodplain aggradation rates. Connectivity can be reduced substantially in two-dimensional reservoirs, in map view or in cross-section, by volume support effects and by stratigraphic heterogeneities. It is well known that in two dimensions, the cascade zone for the 'S-curve' of net: gross plotted against connectivity occurs at about 60% net: gross. Generalizing this knowledge, any time that a reservoir can be regarded as &apos
Hajrahimi, Nafiseh; Dehaghani, Sayed Mehdi Hejazi; Hajrahimi, Nargess; Sarmadi, Sima
2014-01-01
Implementing information technology in the best possible way can bring many advantages such as applying electronic services and facilitating tasks. Therefore, assessment of service providing systems is a way to improve the quality and elevate these systems including e-commerce, e-government, e-banking, and e-learning. This study was aimed to evaluate the electronic services in the website of Isfahan University of Medical Sciences in order to propose solutions to improve them. Furthermore, we aim to rank the solutions based on the factors that enhance the quality of electronic services by using analytic hierarchy process (AHP) method. Non-parametric test was used to assess the quality of electronic services. The assessment of propositions was based on Aqual model and they were prioritized using AHP approach. The AHP approach was used because it directly applies experts' deductions in the model, and lead to more objective results in the analysis and prioritizing the risks. After evaluating the quality of the electronic services, a multi-criteria decision making frame-work was used to prioritize the proposed solutions. Non-parametric tests and AHP approach using Expert Choice software. The results showed that students were satisfied in most of the indicators. Only a few indicators received low satisfaction from students including, design attractiveness, the amount of explanation and details of information, honesty and responsiveness of authorities, and the role of e-services in the user's relationship with university. After interviewing with Information and Communications Technology (ICT) experts at the university, measurement criteria, and solutions to improve the quality were collected. The best solutions were selected by EC software. According to the results, the solution "controlling and improving the process in handling users complaints" is of the utmost importance and authorities have to have it on the website and place great importance on updating this process
Artamonov, A A; Usoskin, I G
2016-01-01
A new model CRAC:EPII (Cosmic Ray Atmospheric Cascade: Electron Precipitation Induced Ionization) is presented. The CRAC:EPII is based on Monte Carlo simulation of precipitating electrons propagation and interaction with matter in the Earth atmosphere. It explicitly considers energy deposit: ionization, pair production, Compton scattering, generation of Bremsstrahlung high energy photons, photo-ionization and annihilation of positrons, multiple scattering as physical processes accordingly. The propagation of precipitating electrons and their interactions with atmospheric molecules is carried out with the GEANT4 simulation tool PLANETOCOSMICS code using NRLMSISE 00 atmospheric model. The ionization yields is compared with an analytical parametrization for various energies of incident precipitating electron, using a flux of mono-energetic particles. A good agreement between the two models is achieved. Subsequently, on the basis of balloon-born measured spectra of precipitating electrons at 30.10.2002 and 07.01....
Minimal parameter implicit solvent model for ab initio electronic structure calculations
Dziedzic, Jacek; Skylaris, Chris-Kriton; Mostofi, Arash A; Payne, Mike C
2011-01-01
We present an implicit solvent model for ab initio electronic structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comp. Chem. 23, 6 (2002)). While this model depends on only two parameters, we demonstrate that by using appropriate boundary conditions and dispersion-repulsion contributions, solvation energies obtained for an extensive test set including neutral and charged molecules show dramatic improvement compared to existing models. Our approach is implemented in, but not restricted to, a linear-scaling density functional theory (DFT) framework, opening the path for self-consistent implicit solvent DFT calculations on systems of unprecedented size, which we demonstrate with calculations on a 2615-atom protein-ligand complex.
Electronic conductance model in constricted MoS{sub 2} with nanopores
Energy Technology Data Exchange (ETDEWEB)
Sarathy, Aditya [Beckman Institute for Advanced Science and Technology, University of Illinois, Urbana, Illinois 61801 (United States); Department of Electrical and Computer Engineering, University of Illinois, Urbana, Illinois 61801 (United States); Leburton, Jean-Pierre, E-mail: jleburto@illinois.edu [Beckman Institute for Advanced Science and Technology, University of Illinois, Urbana, Illinois 61801 (United States); Department of Electrical and Computer Engineering, University of Illinois, Urbana, Illinois 61801 (United States); Department of Physics, University of Illinois, Urbana, Illinois 61801 (United States)
2016-02-01
We describe a self-consistent model for electronic transport in a molybdenum di-sulphide (MoS{sub 2}) layer containing a nanopore in a constricted geometry. Our approach is based on a semi-classical thermionic Poisson-Boltzmann technique using a two-valley model within the effective mass approximation to investigate perturbations caused by the nanopore on the electronic current. In particular, we show that the effect of the nanopore on the conductance is reduced as the nanopore is moved from the center to the layer edges. Our model is applied to the detection of DNA translocating through the nanopore, which reveals current features similar to those as predicted in nanopore graphene layers.
Directory of Open Access Journals (Sweden)
Angelo Cereda
Full Text Available Biophotovoltaic devices employ photosynthetic organisms at the anode of a microbial fuel cell to generate electrical power. Although a range of cyanobacteria and algae have been shown to generate photocurrent in devices of a multitude of architectures, mechanistic understanding of extracellular electron transfer by phototrophs remains minimal. Here we describe a mediatorless bioelectrochemical device to measure the electrogenic output of a planktonically grown cyanobacterium, Synechocystis sp. PCC6803. Light dependent production of current is measured, and its magnitude is shown to scale with microbial cell concentration and light intensity. Bioelectrochemical characterization of a Synechocystis mutant lacking Photosystem II demonstrates conclusively that production of the majority of photocurrent requires a functional water splitting aparatus and electrons are likely ultimately derived from water. This shows the potential of the device to rapidly and quantitatively characterize photocurrent production by genetically modified strains, an approach that can be used in future studies to delineate the mechanisms of cyanobacterial extracellular electron transport.
Energy Technology Data Exchange (ETDEWEB)
Feist, AM; Nagarajan, H; Rotaru, AE; Tremblay, PL; Zhang, T; Nevin, KP; Lovley, DR; Zengler, K
2014-04-24
further discover a novel growth condition which enables the characterization of autotrophic (i.e., carbon-fixing) metabolism in Geobacter. Importantly, our systems-level modeling approach helped elucidate the key metabolic pathways and the energetic cost associated with extracellular electron transfer. This model can be applied to characterize and engineer the metabolism and electron transfer capabilities of Geobacter for biotechnological applications.
Chuk, Amanda; Maloney, Robert; Gawron, Joyce; Skinner, Colin
Health information technology is increasingly utilized within healthcare delivery systems today. Two examples of this type of technology include the capture of patient-specific information within an electronic health record and intravenous medication infusion devices equipped with dose error reduction software known as drug libraries. Automatic integration of these systems, termed intravenous (IV) interoperability, should serve as the goal toward which all healthcare systems work to maximize patient safety. For institutions lacking IV interoperability, we describe a manual approach of querying the electronic health record to incorporate medication administration information with data from infusion device software to optimize drug library settings. This approach serves to maximize utilization of available information to optimize medication safety provided by drug library software.
Mechanical and electronic approaches to improve the sensitivity of microcantilever sensors
Institute of Scientific and Technical Information of China (English)
Madhu Santosh Ku Mutyala; Deepika Bandhanadham; Liu Pan; Vijaya Rohini Pendyala; HaiFeng Ji
2009-01-01
Advances in the field of micro electro mechanical systems and their uses now offer unique opportunities in the design of ultrasensitive analytical tools. The analytical community continues to search for cost-effective, reliable, and even portable analytical techniques that can give reli-able and fast response results for a variety of chemicals and biomolecules. Microcantilevers (MCLs) have emerged as a unique platform for label-free chem-sensor or bioassay. Sev-eral electronic designs, including piezoresistive, piezoelec-tric, and capacitive approaches, have been applied to measure the bending or frequency change of the MCLs upon exposure to chemicals. This review summarizes mechanical, fabrica-tion, and electronics approaches to increase the sensitivity of MCL sensors.
The Empowerment of Plasma Modeling by Fundamental Electron Scattering Data
Kushner, Mark J.
2015-09-01
Modeling of low temperature plasmas addresses at least 3 goals - investigation of fundamental processes, analysis and optimization of current technologies, and prediction of performance of as yet unbuilt systems for new applications. The former modeling may be performed on somewhat idealized systems in simple gases, while the latter will likely address geometrically and electromagnetically intricate systems with complex gas mixtures, and now gases in contact with liquids. The variety of fundamental electron and ion scattering data (FSD) required for these activities increases from the former to the latter, while the accuracy required of that data probably decreases. In each case, the fidelity, depth and impact of the modeling depends on the availability of FSD. Modeling is, in fact, empowered by the availability and robustness of FSD. In this talk, examples of the impact of and requirements for FSD in plasma modeling will be discussed from each of these three perspectives using results from multidimensional and global models. The fundamental studies will focus on modeling of inductively coupled plasmas sustained in Ar/Cl2 where the electron scattering from feed gases and their fragments ultimately determine gas temperatures. Examples of the optimization of current technologies will focus on modeling of remote plasma etching of Si and Si3N4 in Ar/NF3/N2/O2 mixtures. Modeling of systems as yet unbuilt will address the interaction of atmospheric pressure plasmas with liquids Work was supported by the US Dept. of Energy (DE-SC0001939), National Science Foundation (CHE-124752), and the Semiconductor Research Corp.
A Bayesian network model for predicting type 2 diabetes risk based on electronic health records
Xie, Jiang; Liu, Yan; Zeng, Xu; Zhang, Wu; Mei, Zhen
2017-07-01
An extensive, in-depth study of diabetes risk factors (DBRF) is of crucial importance to prevent (or reduce) the chance of suffering from type 2 diabetes (T2D). Accumulation of electronic health records (EHRs) makes it possible to build nonlinear relationships between risk factors and diabetes. However, the current DBRF researches mainly focus on qualitative analyses, and the inconformity of physical examination items makes the risk factors likely to be lost, which drives us to study the novel machine learning approach for risk model development. In this paper, we use Bayesian networks (BNs) to analyze the relationship between physical examination information and T2D, and to quantify the link between risk factors and T2D. Furthermore, with the quantitative analyses of DBRF, we adopt EHR and propose a machine learning approach based on BNs to predict the risk of T2D. The experiments demonstrate that our approach can lead to better predictive performance than the classical risk model.
MediaEval 2014: A Multimodal Approach to Drop Detection in Electronic Dance Music
Aljanaki, Anna; Soleymani, Mohammad; Wiering, Frans; VELTKAMP, Remco
2014-01-01
We predict drops in electronic dance music (EDM), employing different multimodal approaches. We combine three sources of data: noisy labels collected through crowdsourcing, timed comments from SoundCloud and audio content analysis. We predict the correct labels from the noisy labels using the majority vote and Dawid-Skene methods. We also employ timed comments from SoundCloud users to count the occurrence of specific terms near the potential drop event, and, finally, we conduct an acoustic an...
Molecular Models for Conductance in Junctions and Electrochemical Electron Transfer
Mazinani, Shobeir Khezr Seddigh
This thesis develops molecular models for electron transport in molecular junctions and intra-molecular electron transfer. The goal is to identify molecular descriptors that afford a substantial simplification of these electronic processes. First, the connection between static molecular polarizability and the molecular conductance is examined. A correlation emerges whereby the measured conductance of a tunneling junction decreases as a function of the calculated molecular polarizability for several systems, a result consistent with the idea of a molecule as a polarizable dielectric. A model based on a macroscopic extension of the Clausius-Mossotti equation to the molecular domain and Simmon's tunneling model is developed to explain this correlation. Despite the simplicity of the theory, it paves the way for further experimental, conceptual and theoretical developments in the use of molecular descriptors to describe both conductance and electron transfer. Second, the conductance of several biologically relevant, weakly bonded, hydrogen-bonded systems is systematically investigated. While there is no correlation between hydrogen bond strength and conductance, the results indicate a relation between the conductance and atomic polarizability of the hydrogen bond acceptor atom. The relevance of these results to electron transfer in biological systems is discussed. Hydrogen production and oxidation using catalysts inspired by hydrogenases provides a more sustainable alternative to the use of precious metals. To understand electrochemical and spectroscopic properties of a collection of Fe and Ni mimics of hydrogenases, high-level density functional theory calculations are described. The results, based on a detailed analysis of the energies, charges and molecular orbitals of these metal complexes, indicate the importance of geometric constraints imposed by the ligand on molecular properties such as acidity and electrocatalytic activity. Based on model calculations of
Directory of Open Access Journals (Sweden)
Vony Polopadang
2016-10-01
Full Text Available Development of Electronic Nursing Record (ENR is done to provide facilities for nurses to perform nursing care documentation via the computer software that will allow nurses, provide advantages in terms of effectiveness and increasing the time nurses visit patients. In this research, a model of nursing care documentation ie electronics based Electronic Nursing Record (ENR, the researchers conducted the development of models with 5 stages of model developmentPlomp namely, the initial assessment, planning, construction, implementation and evaluation. This study uses a mixed method design that is both quantitative and qualitative phases. Quantitative design is used to determine the readiness pengatahuan and nurses on the application of the model-based electronic documentation, as well as paper-based documentation quality comparison with electronics. Qualitative design used to obtain data on ENR models that can be applied in the hospital. The approach used in this study is a quantitative approach and qualitative methods of research and development (Research and Development / R & D. The population in this study were nurses hospitals AndiMakkasauParepare. The sampling technique used in this study correspond to the approach used every stage of research that is purposive sampling and total sampling. The results showed that the knowledge of nurses about nursing care documentation majority have a good category (97.5% and the readiness of nurses towards the implementation of EletronicNursing Record (ENR are largely in good keategori (58.5%, this shows that nurses in hospitals AndiMakkasauParepare have big capital and the conditions are ready for nursing care documentation melaksanankan-based technology that is Eletronic nursing Record (ENR. Then ENR has produced models that have been tested in the form of a computer program or application. Further comparison between the quality of the paper-based nursing care documentation with electronic-based nursing
Developing Model of Electronic Nursing Record in Andi Makkasau Hospital Pare-Pare
Directory of Open Access Journals (Sweden)
Vony Polopadang
2016-08-01
Full Text Available Development of Electronic Nursing Record (ENR is done to provide facilities for nurses to perform nursing care documentation via the computer software that will allow nurses, provide advantages in terms of effectiveness and increasing the time nurses visit patients. In this research, a model of nursing care documentation ie electronics based Electronic Nursing Record (ENR, the researchers conducted the development of models with 5 stages of model developmentPlomp namely, the initial assessment, planning, construction, implementation and evaluation. This study uses a mixed method design that is both quantitative and qualitative phases. Quantitative design is used to determine the readiness pengatahuan and nurses on the application of the model-based electronic documentation, as well as paper-based documentation quality comparison with electronics. Qualitative design used to obtain data on ENR models that can be applied in the hospital. The approach used in this study is a quantitative approach and qualitative methods of research and development (Research and Development / R & D. The population in this study were nurses hospitals Andi Makkasau Parepare. The sampling technique used in this study correspond to the approach used every stage of research that is purposive sampling and total sampling. The results showed that the knowledge of nurses about nursing care documentation majority have a good category (97.5% and the readiness of nurses towards the implementation of Eletronic Nursing Record (ENR are largely in good keategori (58.5%, this shows that nurses in hospitals AndiMakkasauParepare have big capital and the conditions are ready for nursing care documentation melaksanankan-based technology that is Eletronic nursing Record (ENR. Then ENR has produced models that have been tested in the form of a computer program or application. Further comparison between the quality of the paper-based nursing care documentation with electronic-based nursing
Energy Technology Data Exchange (ETDEWEB)
Nenov, Artur, E-mail: Artur.Nenov@unibo.it; Giussani, Angelo; Segarra-Martí, Javier; Jaiswal, Vishal K. [Dipartimento di Chimica “G. Ciamician,” Università di Bologna, Via Selmi 2, IT-40126 Bologna (Italy); Rivalta, Ivan [Université de Lyon, CNRS, Institut de Chimie de Lyon, École Normale Supérieure de Lyon, 46 Allée d’Italie, F-69364 Lyon Cedex 07 (France); Cerullo, Giulio [Dipartimento di Fisica, Politecnico di Milano, IFN-CNR, Piazza Leonardo Da Vinci 32, IT-20133 Milano (Italy); Mukamel, Shaul [Department of Chemistry, University of California, Irvine, California 92697-2025 (United States); Garavelli, Marco, E-mail: marco.garavelli@unibo.it, E-mail: marco.garavelli@ens-lyon.fr [Dipartimento di Chimica “G. Ciamician,” Università di Bologna, Via Selmi 2, IT-40126 Bologna (Italy); Université de Lyon, CNRS, Institut de Chimie de Lyon, École Normale Supérieure de Lyon, 46 Allée d’Italie, F-69364 Lyon Cedex 07 (France)
2015-06-07
Pump-probe electronic spectroscopy using femtosecond laser pulses has evolved into a standard tool for tracking ultrafast excited state dynamics. Its two-dimensional (2D) counterpart is becoming an increasingly available and promising technique for resolving many of the limitations of pump-probe caused by spectral congestion. The ability to simulate pump-probe and 2D spectra from ab initio computations would allow one to link mechanistic observables like molecular motions and the making/breaking of chemical bonds to experimental observables like excited state lifetimes and quantum yields. From a theoretical standpoint, the characterization of the electronic transitions in the visible (Vis)/ultraviolet (UV), which are excited via the interaction of a molecular system with the incoming pump/probe pulses, translates into the determination of a computationally challenging number of excited states (going over 100) even for small/medium sized systems. A protocol is therefore required to evaluate the fluctuations of spectral properties like transition energies and dipole moments as a function of the computational parameters and to estimate the effect of these fluctuations on the transient spectral appearance. In the present contribution such a protocol is presented within the framework of complete and restricted active space self-consistent field theory and its second-order perturbation theory extensions. The electronic excited states of adenine have been carefully characterized through a previously presented computational recipe [Nenov et al., Comput. Theor. Chem. 1040–1041, 295-303 (2014)]. A wise reduction of the level of theory has then been performed in order to obtain a computationally less demanding approach that is still able to reproduce the characteristic features of the reference data. Foreseeing the potentiality of 2D electronic spectroscopy to track polynucleotide ground and excited state dynamics, and in particular its expected ability to provide
An atomic model of brome mosaic virus using direct electron detection and real-space optimization.
Wang, Zhao; Hryc, Corey F; Bammes, Benjamin; Afonine, Pavel V; Jakana, Joanita; Chen, Dong-Hua; Liu, Xiangan; Baker, Matthew L; Kao, Cheng; Ludtke, Steven J; Schmid, Michael F; Adams, Paul D; Chiu, Wah
2014-09-04
Advances in electron cryo-microscopy have enabled structure determination of macromolecules at near-atomic resolution. However, structure determination, even using de novo methods, remains susceptible to model bias and overfitting. Here we describe a complete workflow for data acquisition, image processing, all-atom modelling and validation of brome mosaic virus, an RNA virus. Data were collected with a direct electron detector in integrating mode and an exposure beyond the traditional radiation damage limit. The final density map has a resolution of 3.8 Å as assessed by two independent data sets and maps. We used the map to derive an all-atom model with a newly implemented real-space optimization protocol. The validity of the model was verified by its match with the density map and a previous model from X-ray crystallography, as well as the internal consistency of models from independent maps. This study demonstrates a practical approach to obtain a rigorously validated atomic resolution electron cryo-microscopy structure.
Nonlinear modeling of low-to-high-frequency noise up-conversion in microwave electron devices
Filicori, Fabio; Traverso, Pier A.; Florian, Corrado
2003-05-01
Measurement-based, circuit-oriented non-linear noise modeling of microwave electron devices is still an open field of research, since existing approaches are not always suitable for the accurate prediction of low-frequency noise up-conversion to RF, which represents an essential information for the non-linear circuit analyses performed in the CAD of low phase-noise oscillators. In this paper a technology-independent, empirical approach to the modeling of noise contributions at the ports of electron devices, operating under strongly non-linear conditions, is proposed. Details concerning the analytical formulation of the model, which is derived by considering randomly time-varying perturbations in the basic equations of an otherwise conventional charge-controlled non-linear model, are presented, along with a discussion about the measurement techniques devoted to its experimental characterization. An example of application of the proposed Charge-Controlled Non-linear Noise (CCNN) model is considered in the case of a HBT transistor. Techniques devoted to the implementation of the obtained model in the framework of commercial CAD tools for circuit analysis and design are provided as well.
A Novel Approach for Cooling Electronics Using a Combined Heat Pipe and Thermoelectric Module
Directory of Open Access Journals (Sweden)
Banjerd Saengchandr
2009-01-01
Full Text Available The development of effective cooling systems for microprocessors, specifically for CPU and other computer chips, is greatly important due to growth of high speed performance chips, which operate at elevated heat rates. The same issues apply for adjacent units including RAM and HDD also contributing to overall generation of heat inside computer. Problem statement: Conventional cooling system for desktop PC has many problems, especially cooling performance. Lifespan of devices and reliable operation are largely dependent on junction temperature. Total power dissipation of recently introduced, new generation microprocessors had been increasing rapidly, pushing desktop system cooling technology close to its limits. Approach: Present research focused on a system for removal of dissipated heat that combined the advantages of heat pipe and thermoelectric modules. Proposed research presented a numerical analysis of a novel cooling system for electronics. Configuration studied concerns microprocessors and other computer ships. Simulations performed in this research were based on use of computational fluid dynamics and results obtained in terms of cooling efficiencies were compared to those of the traditional cooling. Heat resistance and temperature of each component were investigated in this modeling. Results: Lowest core temperature was found below 75°C and total thermal resistance of cooling system is 0.095°C/W. Conclusion/Recommendations: Proposed cooling systems had sufficient capacity for cooling 200 W heat dissipation. Temperature of proposed cooling system is lower than both existing cooling systems. Temperature of all components, CPU, heat pipe, TEC and heat sink were below 75°C. Thermal resistance characteristic of a cooling system had a major effect on cooling performance.
Electron distribution in polar heterojunctions within a realistic model
Energy Technology Data Exchange (ETDEWEB)
Tien, Nguyen Thanh, E-mail: thanhtienctu@gmail.com [College of Natural Science, Can Tho University, 3-2 Road, Can Tho City (Viet Nam); Thao, Dinh Nhu [Center for Theoretical and Computational Physics, College of Education, Hue University, 34 Le Loi Street, Hue City (Viet Nam); Thao, Pham Thi Bich [College of Natural Science, Can Tho University, 3-2 Road, Can Tho City (Viet Nam); Quang, Doan Nhat [Institute of Physics, Vietnamese Academy of Science and Technology, 10 Dao Tan Street, Hanoi (Viet Nam)
2015-12-15
We present a theoretical study of the electron distribution, i.e., two-dimensional electron gas (2DEG) in polar heterojunctions (HJs) within a realistic model. The 2DEG is confined along the growth direction by a triangular quantum well with a finite potential barrier and a bent band figured by all confinement sources. Therein, interface polarization charges take a double role: they induce a confining potential and, furthermore, they can make some change in other confinements, e.g., in the Hartree potential from ionized impurities and 2DEG. Confinement by positive interface polarization charges is necessary for the ground state of 2DEG existing at a high sheet density. The 2DEG bulk density is found to be increased in the barrier, so that the scattering occurring in this layer (from interface polarization charges and alloy disorder) becomes paramount in a polar modulation-doped HJ.
Electron distribution in polar heterojunctions within a realistic model
Tien, Nguyen Thanh; Thao, Dinh Nhu; Thao, Pham Thi Bich; Quang, Doan Nhat
2015-12-01
We present a theoretical study of the electron distribution, i.e., two-dimensional electron gas (2DEG) in polar heterojunctions (HJs) within a realistic model. The 2DEG is confined along the growth direction by a triangular quantum well with a finite potential barrier and a bent band figured by all confinement sources. Therein, interface polarization charges take a double role: they induce a confining potential and, furthermore, they can make some change in other confinements, e.g., in the Hartree potential from ionized impurities and 2DEG. Confinement by positive interface polarization charges is necessary for the ground state of 2DEG existing at a high sheet density. The 2DEG bulk density is found to be increased in the barrier, so that the scattering occurring in this layer (from interface polarization charges and alloy disorder) becomes paramount in a polar modulation-doped HJ.
Electron electric dipole moment in Inverse Seesaw models
Abada, Asmaa
2016-01-01
We consider the contribution of sterile neutrinos to the electric dipole moment of charged leptons in the most minimal realisation of the Inverse Seesaw mechanism, in which the Standard Model is extended by two right-handed neutrinos and two sterile fermion states. Our study shows that the two pairs of (heavy) pseudo-Dirac mass eigenstates can give significant contributions to the electron electric dipole moment, lying close to future experimental sensitivity if their masses are above the electroweak scale. The major contribution comes from two-loop diagrams with pseudo-Dirac neutrino states running in the loops. In our analysis we further discuss the possibility of having a successful leptogenesis in this framework, compatible with a large electron electric dipole moment.
Electronic Commerce Success Model: A Search for Multiple Criteria
Directory of Open Access Journals (Sweden)
Didi Achjari
2004-01-01
Full Text Available The current study attempts to develop and examine framework of e-commerce success. In order to obtain comprehensive and robust measures, the framework accomodates key factors that are identified in the literature concerning the success of electronic commerce. The structural model comprises of four exogenous variables (Internal Driver, Internal Impediment, External Driver and Exgternal Impediment and one endogenous variable (Electornic Commerce Success eith 24 observed variables. The study that was administered within large Australian companies using questionaire survey concluded that benefits for both internal organization and external parties from the use of e-commerce were the main factor tro predict perceived and/or expected success of electronic commerce.
Electronic structure of vitamin B12 within the framework of the Haldane-Anderson impurity model
Kandemir, Zafer; Mayda, Selma; Bulut, Nejat
2015-03-01
We study the electronic structure of vitamin B12 (cyanocobalamine C63H88CoN14O14P) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition-metal impurity in a semiconductor host. Here, our purpose is to understand the many-body effects originating from the transition-metal impurity. In this approach, the cobalt 3 d orbitals are treated as the impurity states placed in a semiconductor host which consists of the rest of the molecule. The parameters of the resulting effective Haldane-Anderson model are obtained within the Hartree-Fock approximation for the electronic structure of the molecule. The quantum Monte Carlo technique is then used to calculate the one-electron and magnetic correlation functions of this effective Haldane-Anderson model for vitamin B12. We find that new states form inside the semiconductor gap due to the on-site Coulomb interaction at the impurity 3 d orbitals and that these states become the highest occupied molecular orbitals. In addition, we present results on the charge distribution and spin correlations around the Co atom. We compare the results of this approach with those obtained by the density-functional theory calculations.
Understanding valence-shell electron-pair repulsion (VSEPR) theory using origami molecular models
Endah Saraswati, Teguh; Saputro, Sulistyo; Ramli, Murni; Praseptiangga, Danar; Khasanah, Nurul; Marwati, Sri
2017-01-01
Valence-shell electron-pair repulsion (VSEPR) theory is conventionally used to predict molecular geometry. However, it is difficult to explore the full implications of this theory by simply drawing chemical structures. Here, we introduce origami modelling as a more accessible approach for exploration of the VSEPR theory. Our technique is simple, readily accessible and inexpensive compared with other sophisticated methods such as computer simulation or commercial three-dimensional modelling kits. This method can be implemented in chemistry education at both the high school and university levels. We discuss the example of a simple molecular structure prediction for ammonia (NH3). Using the origami model, both molecular shape and the scientific justification can be visualized easily. This ‘hands-on’ approach to building molecules will help promote understanding of VSEPR theory.
Deterministic Partial Differential Equation Model for Dose Calculation in Electron Radiotherapy
Duclous, Roland; Frank, Martin
2009-01-01
Treatment with high energy ionizing radiation is one of the main methods in modern cancer therapy that is in clinical use. During the last decades, two main approaches to dose calculation were used, Monte Carlo simulations and semi-empirical models based on Fermi-Eyges theory. A third way to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. Starting from these, we derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free-streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on [BerCharDub], that exactly preserves key properties of the analytical solution on the discrete level. Several numerical results for test cases from the medical physics literature are presented.
Reboul, Cyril F; Bonnet, Frederic; Elmlund, Dominika; Elmlund, Hans
2016-06-07
A critical step in the analysis of novel cryogenic electron microscopy (cryo-EM) single-particle datasets is the identification of homogeneous subsets of images. Methods for solving this problem are important for data quality assessment, ab initio 3D reconstruction, and analysis of population diversity due to the heterogeneous nature of macromolecules. Here we formulate a stochastic algorithm for identification of homogeneous subsets of images. The purpose of the method is to generate improved 2D class averages that can be used to produce a reliable 3D starting model in a rapid and unbiased fashion. We show that our method overcomes inherent limitations of widely used clustering approaches and proceed to test the approach on six publicly available experimental cryo-EM datasets. We conclude that, in each instance, ab initio 3D reconstructions of quality suitable for initialization of high-resolution refinement are produced from the cluster centers.
Multiscale examination and modeling of electron transport in nanoscale materials and devices
Banyai, Douglas R.
For half a century the integrated circuits (ICs) that make up the heart of electronic devices have been steadily improving by shrinking at an exponential rate. However, as the current crop of ICs get smaller and the insulating layers involved become thinner, electrons leak through due to quantum mechanical tunneling. This is one of several issues which will bring an end to this incredible streak of exponential improvement of this type of transistor device, after which future improvements will have to come from employing fundamentally different transistor architecture rather than fine tuning and miniaturizing the metal-oxide-semiconductor field effect transistors (MOSFETs) in use today. Several new transistor designs, some designed and built here at Michigan Tech, involve electrons tunneling their way through arrays of nanoparticles. We use a multi-scale approach to model these devices and study their behavior. For investigating the tunneling characteristics of the individual junctions, we use a first-principles approach to model conduction between sub-nanometer gold particles. To estimate the change in energy due to the movement of individual electrons, we use the finite element method to calculate electrostatic capacitances. The kinetic Monte Carlo method allows us to use our knowledge of these details to simulate the dynamics of an entire device---sometimes consisting of hundreds of individual particles---and watch as a device 'turns on' and starts conducting an electric current. Scanning tunneling microscopy (STM) and the closely related scanning tunneling spectroscopy (STS) are a family of powerful experimental techniques that allow for the probing and imaging of surfaces and molecules at atomic resolution. However, interpretation of the results often requires comparison with theoretical and computational models. We have developed a new method for calculating STM topographs and STS spectra. This method combines an established method for approximating the
Saha, Asit; Chatterjee, Prasanta; Chatterjee
2014-08-01
Ion acoustic solitary waves and periodic waves in an unmagnetized plasma with superthermal (kappa-distributed) electrons and positrons are investigated through a non-perturbative approach. Model equations are transformed to a planar dynamical system. Then by using the bifurcations of phase portraits of this planar dynamical system, we have established that our model has solitary wave and periodic wave solutions. We have obtained two analytical solutions for these solitary and periodic waves depending on the parameters. From these solitary wave and periodic wave solutions, we have shown the combined effects of temperature ratio (σ) of electrons and positrons, spectral index (κ), speed of the traveling wave (v), and density ratio (p) of positrons and electrons on the characteristics of ion acoustic solitary and periodic waves. The spectral index, density ratio, speed of the traveling wave, and temperature ratio significantly affect the characteristics of ion acoustic solitary and periodic structures. The present study might be helpful to understand the salient features of nonlinear ion acoustic solitary and periodic structures in the interstellar medium.
Modeling of electron time variations in the radiation belts
Chan, K. W.; Teague, M. J.; Schofield, N. J.; Vette, J. I.
1979-01-01
A review of the temporal variation in the trapped electron population of the inner and outer radiation zones is presented. Techniques presently used for modeling these zones are discussed and their deficiencies identified. An intermediate region is indicated between the zones in which the present modeling techniques are inadequate due to the magnitude and frequency of magnetic storms. Future trends are examined, and it is suggested that modeling of individual magnetic storms may be required in certain L bands. An analysis of seven magnetic storms is presented, establishing the independence of the depletion time of the storm flux and the storm magnitude. Provisional correlation between the storm magnitude and the Dst index is demonstrated.
Modelling of electron transport and of sawtooth activity in tokamaks
Energy Technology Data Exchange (ETDEWEB)
Angioni, C
2001-10-01
Transport phenomena in tokamak plasmas strongly limit the particle and energy confinement and represent a crucial obstacle to controlled thermonuclear fusion. Within the vast framework of transport studies, three topics have been tackled in the present thesis: first, the computation of neoclassical transport coefficients for general axisymmetric equilibria and arbitrary collisionality regime; second, the analysis of the electron temperature behaviour and transport modelling of plasma discharges in the Tokamak a configuration Variable (TCV); third, the modelling and simulation of the sawtooth activity with different plasma heating conditions. The work dedicated to neoclassical theory has been undertaken in order to first analytically identify a set of equations suited for implementation in existing Fokker-Planck codes. Modifications of these codes enabled us to compute the neoclassical transport coefficients considering different realistic magnetic equilibrium configurations and covering a large range of variation of three key parameters: aspect ratio, collisionality, and effective charge number. A comparison of the numerical results with an analytical limit has permitted the identification of two expressions for the trapped particle fraction, capable of encapsulating the geometrical effects and thus enabling each transport coefficient to be fitted with a single analytical function. This has allowed us to provide simple analytical formulae for all the neoclassical transport coefficients valid for arbitrary aspect ratio and collisionality in general realistic geometry. This work is particularly useful for a correct evaluation of the neoclassical contribution in tokamak scenarios with large bootstrap cur- rent fraction, or improved confinement regimes with low anomalous transport and for the determination of the plasma current density profile, since the plasma conductivity is usually assumed neoclassical. These results have been included in the plasma transport code
Evaluation of angular scattering models for electron-neutral collisions in Monte Carlo simulations
Janssen, J. F. J.; Pitchford, L. C.; Hagelaar, G. J. M.; van Dijk, J.
2016-10-01
In Monte Carlo simulations of electron transport through a neutral background gas, simplifying assumptions related to the shape of the angular distribution of electron-neutral scattering cross sections are usually made. This is mainly because full sets of differential scattering cross sections are rarely available. In this work simple models for angular scattering are compared to results from the recent quantum calculations of Zatsarinny and Bartschat for differential scattering cross sections (DCS’s) from zero to 200 eV in argon. These simple models represent in various ways an approach to forward scattering with increasing electron energy. The simple models are then used in Monte Carlo simulations of range, straggling, and backscatter of electrons emitted from a surface into a volume filled with a neutral gas. It is shown that the assumptions of isotropic elastic scattering and of forward scattering for the inelastic collision process yield results within a few percent of those calculated using the DCS’s of Zatsarinny and Bartschat. The quantities which were held constant in these comparisons are the elastic momentum transfer and total inelastic cross sections.
Simple predictive electron transport models applied to sawtoothing plasmas
Kim, D.; Merle, A.; Sauter, O.; Goodman, T. P.
2016-05-01
In this work, we introduce two simple transport models to evaluate the time evolution of electron temperature and density profiles during sawtooth cycles (i.e. over a sawtooth period time-scale). Since the aim of these simulations is to estimate reliable profiles within a short calculation time, two simplified ad-hoc models have been developed. The goal for these models is to rely on a few easy-to-check free parameters, such as the confinement time scaling factor and the profiles’ averaged scale-lengths. Due to the simplicity and short calculation time of the models, it is expected that these models can also be applied to real-time transport simulations. We show that it works well for Ohmic and EC heated L- and H-mode plasmas. The differences between these models are discussed and we show that their predictive capabilities are similar. Thus only one model is used to reproduce with simulations the results of sawtooth control experiments on the TCV tokamak. For the sawtooth pacing, the calculated time delays between the EC power off and sawtooth crash time agree well with the experimental results. The map of possible locking range is also well reproduced by the simulation.
Dynamic Characterization and Modeling of Potting Materials for Electronics Assemblies
Joshi, Vasant; Lee, Gilbert; Santiago, Jaime
2015-06-01
Prediction of survivability of encapsulated electronic components subject to impact relies on accurate modeling. Both static and dynamic characterization of encapsulation material is needed to generate a robust material model. Current focus is on potting materials to mitigate high rate loading on impact. In this effort, encapsulation scheme consists of layers of polymeric material Sylgard 184 and Triggerbond Epoxy-20-3001. Experiments conducted for characterization of materials include conventional tension and compression tests, Hopkinson bar, dynamic material analyzer (DMA) and a non-conventional accelerometer based resonance tests for obtaining high frequency data. For an ideal material, data can be fitted to Williams-Landel-Ferry (WLF) model. A new temperature-time shift (TTS) macro was written to compare idealized temperature shift factor (WLF model) with experimental incremental shift factors. Deviations can be observed by comparison of experimental data with the model fit to determine the actual material behavior. Similarly, another macro written for obtaining Ogden model parameter from Hopkinson Bar tests indicates deviations from experimental high strain rate data. In this paper, experimental results for different materials used for mitigating impact, and ways to combine data from resonance, DMA and Hopkinson bar together with modeling refinements will be presented.
RCCtrust: A Combined Trust Model for Electronic Community
Institute of Scientific and Technical Information of China (English)
Yu Zhang; Hua-Jun Chen; Xiao-Hong Jiang; Hao Sheng; Zhao-Hui Wu
2009-01-01
Previous trust models are mainly focused on reputational mechanism based on explicit trust ratings.However,the large amount of user-generated content and community context published on Web is often ignored.Without enough information,there are several problems with previous trust models:first,they cannot determine in which field one user trusts in another,so many models assume that trust exists in all fields.Second some models are not able to delineate the variation of trust SCales,therefore they regard each user trusts all his friends to the same extent.Third,since these models only focus on explicit trust ratings,so the trust matrix is very sparse.To Solve these problems,we present RCCtrust-a trust model which combines Reputation-,Content-and Context-based mechanisms to provide more accurate,fine-grained and efficient trust management for the electronic community.We extract trust-related information from user-generated content and community context from Web to extend reputation-based trust models. We introduce role-based and behavior-based reasoning functionalities to infer users'i nterests and category-specific trust relationships.Following the study in sociology, RCCtrust exploits similarities between pairs of users to depict difierentiated trust scales.The experimental results show that RCCtrust outperforin8 pure user similarity method and linear decay trust-aware technique in both accuracy and coverage for a Recommender System.
Uncertainty in biology a computational modeling approach
Gomez-Cabrero, David
2016-01-01
Computational modeling of biomedical processes is gaining more and more weight in the current research into the etiology of biomedical problems and potential treatment strategies. Computational modeling allows to reduce, refine and replace animal experimentation as well as to translate findings obtained in these experiments to the human background. However these biomedical problems are inherently complex with a myriad of influencing factors, which strongly complicates the model building and validation process. This book wants to address four main issues related to the building and validation of computational models of biomedical processes: Modeling establishment under uncertainty Model selection and parameter fitting Sensitivity analysis and model adaptation Model predictions under uncertainty In each of the abovementioned areas, the book discusses a number of key-techniques by means of a general theoretical description followed by one or more practical examples. This book is intended for graduate stude...
ALREST High Fidelity Modeling Program Approach
2011-05-18
Gases and Mixtures of Redlich - Kwong and Peng- Robinson Fluids Assumed pdf Model based on k- ε-g Model in NASA/LaRc Vulcan code Level Set model...Potential Attractiveness Of Liquid Hydrocarbon Engines For Boost Applications • Propensity Of Hydrocarbon Engines For Combustion Instability • Air
Oswald-Kasper-Gaukler model for reflection electron energy loss spectroscopy
Salvat-Pujol, F.; Werner, W. S. M.
2011-05-01
The Oswald-Kasper-Gaukler (OKG) model for elastic electron backscattering [J. Electr. Spectrosc. Rel. Phen.JESRAW0368-204810.1016/0368-2048(93)80019-I 61(1993)251] has been extended within the partial-intensity approach to take inelastic collisions into account. Analytical expressions have been derived for the path-length distribution and the partial intensities, achieving good agreement with results of Monte Carlo (MC) calculations of these quantities. A criterion is given to predict the validity of the model for a given material, geometry, and kinetic energy. Experimental reflection electron energy loss spectroscopy (REELS) spectra have been compared with REELS spectra calculated using the modified OKG model, obtaining good agreement between them. The proposed model is also applied in a quantitative analysis of experimental REELS. In all investigated cases, the single-scattering loss distributions retrieved from this analysis agree with results from previous analyses—based on MC calculations—within 5%. The presented model can therefore be employed in quantitative analyses of REELS of semi-infinite solids, while it is both numerically simpler and conceptually clearer than related approaches.
Modeling nitrogen plasmas produced by intense electron beams
Energy Technology Data Exchange (ETDEWEB)
Angus, J. R.; Swanekamp, S. B.; Schumer, J. W.; Hinshelwood, D. D. [Plasma Physics Division, Naval Research Laboratory, Washington, DC 20375 (United States); Mosher, D.; Ottinger, P. F. [Independent contractors for NRL through Engility, Inc., Alexandria, Virginia 22314 (United States)
2016-05-15
A new gas–chemistry model is presented to treat the breakdown of a nitrogen gas with pressures on the order of 1 Torr from intense electron beams with current densities on the order of 10 kA/cm{sup 2} and pulse durations on the order of 100 ns. For these parameter regimes, the gas transitions from a weakly ionized molecular state to a strongly ionized atomic state on the time scale of the beam pulse. The model is coupled to a 0D–circuit model using the rigid–beam approximation that can be driven by specifying the time and spatial profiles of the beam pulse. Simulation results are in good agreement with experimental measurements of the line–integrated electron density from experiments done using the Gamble II generator at the Naval Research Laboratory. It is found that the species are mostly in the ground and metastable states during the atomic phase, but that ionization proceeds predominantly through thermal ionization of optically allowed states with excitation energies close to the ionization limit.
Modeling of a planar FEL amplifier with a sheet relativistic electron beam
Ginzburg, N S; Peskov, N Yu; Arzhannikov, A V; Sinitsky, S L
2002-01-01
The paper is devoted to the modeling of a 75 GHz planar FEL-amplifier. This amplifier is driven by a sheet electron beam (1 MeV, 2 kA) produced by the U-3 accelerator (BINP). Different approaches based on non-averaged self-consistent system of equations as well as the averaged equations were used for the description of interaction between the electron beam and the TEM-mode of the planar waveguide. Both methods demonstrated similar results with maximum gains 24-25 db, corresponding to an output power of about 250-300 MW and an efficiency of 14-17%. The 2-D version of the PIC-code KARAT was used for additional modeling. KARAT-based simulations demonstrated a maximum gain up to 22 db, output power 160-170 MW and an efficiency of 9%. The reduction of gain can be explained by the space-charge effects.
Modeling and sensitivity analysis of electron capacitance for Geobacter in sedimentary environments.
Zhao, Jiao; Fang, Yilin; Scheibe, Timothy D; Lovley, Derek R; Mahadevan, R
2010-03-01
In situ stimulation of the metabolic activity of Geobacter species through acetate amendment has been shown to be a promising bioremediation strategy to reduce and immobilize hexavalent uranium [U(VI)] as insoluble U(IV). Although Geobacter species are reducing U(VI), they primarily grow via Fe(III) reduction. Unfortunately, the biogeochemistry and the physiology of simultaneous reduction of multiple metals are still poorly understood. A detailed model is therefore required to better understand the pathways leading to U(VI) and Fe(III) reduction by Geobacter species. Based on recent experimental evidence of temporary electron capacitors in Geobacter we propose a novel kinetic model that physically distinguishes planktonic cells into electron-loaded and -unloaded states. Incorporation of an electron load-unload cycle into the model provides insight into U(VI) reduction efficiency, and elucidates the relationship between U(VI)- and Fe(III)-reducing activity and further explains the correlation of high U(VI) removal with high fractions of planktonic cells in subsurface environments. Global sensitivity analysis was used to determine the level of importance of geochemical and microbial processes controlling Geobacter growth and U(VI) reduction, suggesting that the electron load-unload cycle and the resulting repartition of the microbes between aqueous and attached phases are critical for U(VI) reduction. As compared with conventional Monod modeling approaches without inclusion of the electron capacitance, the new model attempts to incorporate a novel cellular mechanism that has a significant impact on the outcome of in situ bioremediation.
Student use of model-based reasoning when troubleshooting an electronic circuit
Lewandowski, Heather; Stetzer, Mackenzie; van de Bogart, Kevin; Dounas-Frazer, Dimitri
2016-03-01
Troubleshooting systems is an integral part of experimental physics in both research and educational settings. Accordingly, ability to troubleshoot is an important learning goal for undergraduate physics lab courses. We investigate students' model-based reasoning on a troubleshooting task using data collected in think-aloud interviews during which pairs of students from two institutions attempted to diagnose and repair a malfunctioning circuit. Our analysis scheme was informed by the Experimental Modeling Framework, which describes physicists' use of mathematical and conceptual models when reasoning about experimental systems. We show that system and subsystem models were crucial for the evaluation of repairs to the circuit and played an important role in some troubleshooting strategies. Finally, drawing on data from interviews with electronics instructors from a broad range of institution types, we outline recommendations for model-based approaches to teaching and learning troubleshooting skills.
Approach to In Situ Component Level Electronics Assembly Repair (CLEAR) for Constellation
Struk, Peter M.; Oeftering, Richard C.
2010-01-01
Maintenance resupply is a significant issue for long duration space missions. Currently, the International Space Station (ISS) approaches maintenance primarily around replaceable modules called Orbital Replacement Units (ORU). While swapping out ORUs has served the ISS well keeping crew time for maintenance to a minimum, this approach assumes a substantial logistics capacity to provide replacement ORUs and return ORUs to Earth for repair. The ORUs used for ISS require relatively large blocks of replacement hardware even though the actual failed component may be several orders of magnitude smaller. The Component Level Electronics Assembly Repair (CLEAR) task was created to explore electronics repair down to the component level for future space missions. From 2006 to 2009, CLEAR was an activity under the Supportability project of the Exploration Technology Development Program. This paper describes the activities of CLEAR including making a case for component-level electronics repair, examination of current terrestrial repair hardware, and potential repair needs. Based on those needs, the CLEAR team proposes an architecture for an in-situ repair capability aboard a spacecraft or habitat. Additionally, this paper discusses recent progress toward developing in-space repair capabilities--including two spaceflight experiments-- and presents technology concepts which could help enable or benefit the same.
Modeling and Control of a teletruck using electronic load sensing
DEFF Research Database (Denmark)
Hansen, Rico Hjerm; Iversen, Asger Malte; Jensen, Mads Schmidt;
2010-01-01
system is most commonly controlled using a hydro-mechanical control scheme called Hydraulic Load Sensing (HLS). However, with the demands for increased efficiency and controllability the HLS solutions are reaching their limits. Motivated by availability of electronic controllable fluid power...... the controller design for the ELS system, a complete model of the teletruck’s articulated arm and fluid power system is developed. To show the feasibility, a preliminary control structure for the ELS system is developed. The controller is tested on the machine, validating that features such as pump pressure...
An experimental electronic model for a neuronal cell
Campos-Cantón, I.; Rangel-López, A.; Martel-Gallegos, G.; Zarazúa, S.; Vertiz-Hérnandez, A.
2014-04-01
Over the last two decades, the study of information transmission in living beings has acquired great relevance, because it regulates and conducts the functioning of all of the organs in the body. In information transmission pathways, the neuron plays an important role in that it receives, transmits, and processes electrical signals from different parts of the human body; these signals are transmitted as electrical impulses called action potentials, and they transmit information from one neuron to another. In this work, and with the aim of developing experiments for teaching biological processes, we implemented an electronic circuit of the neuron cell device and its mathematical model based on piecewise linear functions.
Confocal Microscopy for Modeling Electron Microbeam Irradiation of Skin
Energy Technology Data Exchange (ETDEWEB)
Miller, John H.; Chrisler, William B.; Wang, Xihai; Sowa, Marianne B.
2011-08-01
For radiation exposures employing targeted sources such as particle microbeams, the deposition of energy and dose will depend on the spatial heterogeneity of the spample. Although cell structural variations are relatively minor for two-dimensional cell cultures, they can vary significantly for fully differential tissues. Employing high-resolution confocal microscopy, we have determined the spatial distribution, size, and shape of epidermal kerantinocyte nuclei for the full-thickness EpiDerm skin model (MatTek, Ashland, VA). Application of these data to claculate the microdosimetry and microdistribution of energy deposition by an electron microbeam is discussed.
Atomic electric fields revealed by a quantum mechanical approach to electron picodiffraction.
Müller, Knut; Krause, Florian F; Béché, Armand; Schowalter, Marco; Galioit, Vincent; Löffler, Stefan; Verbeeck, Johan; Zweck, Josef; Schattschneider, Peter; Rosenauer, Andreas
2014-12-15
By focusing electrons on probes with a diameter of 50 pm, aberration-corrected scanning transmission electron microscopy (STEM) is currently crossing the border to probing subatomic details. A major challenge is the measurement of atomic electric fields using differential phase contrast (DPC) microscopy, traditionally exploiting the concept of a field-induced shift of diffraction patterns. Here we present a simplified quantum theoretical interpretation of DPC. This enables us to calculate the momentum transferred to the STEM probe from diffracted intensities recorded on a pixel array instead of conventional segmented bright-field detectors. The methodical development yielding atomic electric field, charge and electron density is performed using simulations for binary GaN as an ideal model system. We then present a detailed experimental study of SrTiO3 yielding atomic electric fields, validated by comprehensive simulations. With this interpretation and upgraded instrumentation, STEM is capable of quantifying atomic electric fields and high-contrast imaging of light atoms.
LEXICAL APPROACH IN TEACHING TURKISH: A COLLOCATIONAL STUDY MODEL
National Research Council Canada - National Science Library
Eser ÖRDEM
2013-01-01
Abstract This study intends to propose Lexical Approach (Lewis, 1998, 2002; Harwood, 2002) and a model for teaching Turkish as a foreign language so that this model can be used in classroom settings...
A model-based multisensor data fusion knowledge management approach
Straub, Jeremy
2014-06-01
A variety of approaches exist for combining data from multiple sensors. The model-based approach combines data based on its support for or refutation of elements of the model which in turn can be used to evaluate an experimental thesis. This paper presents a collection of algorithms for mapping various types of sensor data onto a thesis-based model and evaluating the truth or falsity of the thesis, based on the model. The use of this approach for autonomously arriving at findings and for prioritizing data are considered. Techniques for updating the model (instead of arriving at a true/false assertion) are also discussed.
Energy Technology Data Exchange (ETDEWEB)
Nekrasov, I. A., E-mail: nekrasov@iep.uran.ru; Pavlov, N. S.; Sadovskii, M. V. [Russian Academy of Sciences, Institute for Electrophysics, Ural Branch (Russian Federation)
2013-04-15
We discuss the recently proposed LDA' + DMFT approach providing a consistent parameter-free treatment of the so-called double counting problem arising within the LDA + DMFT hybrid computational method for realistic strongly correlated materials. In this approach, the local exchange-correlation portion of the electron-electron interaction is excluded from self-consistent LDA calculations for strongly correlated electronic shells, e.g., d-states of transition metal compounds. Then, the corresponding double-counting term in the LDA' + DMFT Hamiltonian is consistently set in the local Hartree (fully localized limit, FLL) form of the Hubbard model interaction term. We present the results of extensive LDA' + DMFT calculations of densities of states, spectral densities, and optical conductivity for most typical representatives of two wide classes of strongly correlated systems in the paramagnetic phase: charge transfer insulators (MnO, CoO, and NiO) and strongly correlated metals (SrVO{sub 3} and Sr{sub 2}RuO{sub 4}). It is shown that for NiO and CoO systems, the LDA' + DMFT approach qualitatively improves the conventional LDA + DMFT results with the FLL type of double counting, where CoO and NiO were obtained to be metals. Our calculations also include transition-metal 4s-states located near the Fermi level, missed in previous LDA + DMFT studies of these monoxides. General agreement with optical and the X-ray experiments is obtained. For strongly correlated metals, the LDA' + DMFT results agree well with the earlier LDA + DMFT calculations and existing experiments. However, in general, LDA' + DMFT results give better quantitative agreement with experimental data for band gap sizes and oxygen-state positions compared to the conventional LDA + DMFT method.
Nekrasov, I. A.; Pavlov, N. S.; Sadovskii, M. V.
2013-04-01
We discuss the recently proposed LDA' + DMFT approach providing a consistent parameter-free treatment of the so-called double counting problem arising within the LDA + DMFT hybrid computational method for realistic strongly correlated materials. In this approach, the local exchange-correlation portion of the electron-electron interaction is excluded from self-consistent LDA calculations for strongly correlated electronic shells, e.g., d-states of transition metal compounds. Then, the corresponding double-counting term in the LDA' + DMFT Hamiltonian is consistently set in the local Hartree (fully localized limit, FLL) form of the Hubbard model interaction term. We present the results of extensive LDA' + DMFT calculations of densities of states, spectral densities, and optical conductivity for most typical representatives of two wide classes of strongly correlated systems in the paramagnetic phase: charge transfer insulators (MnO, CoO, and NiO) and strongly correlated metals (SrVO3 and Sr2RuO4). It is shown that for NiO and CoO systems, the LDA' + DMFT approach qualitatively improves the conventional LDA + DMFT results with the FLL type of double counting, where CoO and NiO were obtained to be metals. Our calculations also include transition-metal 4 s-states located near the Fermi level, missed in previous LDA + DMFT studies of these monoxides. General agreement with optical and the X-ray experiments is obtained. For strongly correlated metals, the LDA' + DMFT results agree well with the earlier LDA + DMFT calculations and existing experiments. However, in general, LDA' + DMFT results give better quantitative agreement with experimental data for band gap sizes and oxygen-state positions compared to the conventional LDA + DMFT method.
A mechanism-based approach to modeling ductile fracture.
Energy Technology Data Exchange (ETDEWEB)
Bammann, Douglas J.; Hammi, Youssef; Antoun, Bonnie R.; Klein, Patrick A.; Foulk, James W., III; McFadden, Sam X.
2004-01-01
Ductile fracture in metals has been observed to result from the nucleation, growth, and coalescence of voids. The evolution of this damage is inherently history dependent, affected by how time-varying stresses drive the formation of defect structures in the material. At some critically damaged state, the softening response of the material leads to strain localization across a surface that, under continued loading, becomes the faces of a crack in the material. Modeling localization of strain requires introduction of a length scale to make the energy dissipated in the localized zone well-defined. In this work, a cohesive zone approach is used to describe the post-bifurcation evolution of material within the localized zone. The relations are developed within a thermodynamically consistent framework that incorporates temperature and rate-dependent evolution relationships motivated by dislocation mechanics. As such, we do not prescribe the evolution of tractions with opening displacements across the localized zone a priori. The evolution of tractions is itself an outcome of the solution of particular, initial boundary value problems. The stress and internal state of the material at the point of bifurcation provides the initial conditions for the subsequent evolution of the cohesive zone. The models we develop are motivated by in-situ scanning electron microscopy of three-point bending experiments using 6061-T6 aluminum and 304L stainless steel, The in situ observations of the initiation and evolution of fracture zones reveal the scale over which the failure mechanisms act. In addition, these observations are essential for motivating the micromechanically-based models of the decohesion process that incorporate the effects of loading mode mixity, temperature, and loading rate. The response of these new cohesive zone relations is demonstrated by modeling the three-point bending configuration used for the experiments. In addition, we survey other methods with the potential
Beljonne, David
2011-02-08
We report on the recent progress achieved in modeling the electronic processes that take place at interfaces between π-conjugated materials in organic opto-electronic devices. First, we provide a critical overview of the current computational techniques used to assess the morphology of organic: organic heterojunctions; we highlight the compromises that are necessary to handle large systems and multiple time scales while preserving the atomistic details required for subsequent computations of the electronic and optical properties. We then review some recent theoretical advances in describing the ground-state electronic structure at heterojunctions between donor and acceptor materials and highlight the role played by charge-transfer and long-range polarization effects. Finally, we discuss the modeling of the excited-state electronic structure at organic:organic interfaces, which is a key aspect in the understanding of the dynamics of photoinduced electron-transfer processes. © 2010 American Chemical Society.
Comparison of two novel approaches to model fibre reinforced concrete
Radtke, F.K.F.; Simone, A.; Sluys, L.J.
2009-01-01
We present two approaches to model fibre reinforced concrete. In both approaches, discrete fibre distributions and the behaviour of the fibre-matrix interface are explicitly considered. One approach employs the reaction forces from fibre to matrix while the other is based on the partition of unity f
Modelling the World Wool Market: A Hybrid Approach
2007-01-01
We present a model of the world wool market that merges two modelling traditions: the partialequilibrium commodity-specific approach and the computable general-equilibrium approach. The model captures the multistage nature of the wool production system, and the heterogeneous nature of raw wool, processed wool and wool garments. It also captures the important wool producing and consuming regions of the world. We illustrate the utility of the model by estimating the effects of tariff barriers o...
Energy Technology Data Exchange (ETDEWEB)
Morini, Filippo; Deleuze, Michael S., E-mail: michael.deleuze@uhasselt.be [Center of Molecular and Materials Modelling, Hasselt University, Agoralaan Gebouw D, B-3590 Diepenbeek (Belgium); Watanabe, Noboru; Takahashi, Masahiko [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577 (Japan)
2015-03-07
The influence of thermally induced nuclear dynamics (molecular vibrations) in the initial electronic ground state on the valence orbital momentum profiles of furan has been theoretically investigated using two different approaches. The first of these approaches employs the principles of Born-Oppenheimer molecular dynamics, whereas the so-called harmonic analytical quantum mechanical approach resorts to an analytical decomposition of contributions arising from quantized harmonic vibrational eigenstates. In spite of their intrinsic differences, the two approaches enable consistent insights into the electron momentum distributions inferred from new measurements employing electron momentum spectroscopy and an electron impact energy of 1.2 keV. Both approaches point out in particular an appreciable influence of a few specific molecular vibrations of A{sub 1} symmetry on the 9a{sub 1} momentum profile, which can be unravelled from considerations on the symmetry characteristics of orbitals and their energy spacing.
An algebraic approach to the Hubbard model
de Leeuw, Marius
2015-01-01
We study the algebraic structure of an integrable Hubbard-Shastry type lattice model associated with the centrally extended su(2|2) superalgebra. This superalgebra underlies Beisert's AdS/CFT worldsheet R-matrix and Shastry's R-matrix. The considered model specializes to the one-dimensional Hubbard model in a certain limit. We demonstrate that Yangian symmetries of the R-matrix specialize to the Yangian symmetry of the Hubbard model found by Korepin and Uglov. Moreover, we show that the Hubbard model Hamiltonian has an algebraic interpretation as the so-called secret symmetry. We also discuss Yangian symmetries of the A and B models introduced by Frolov and Quinn.
Numerical modelling approach for mine backfill
Indian Academy of Sciences (India)
MUHAMMAD ZAKA EMAD
2017-09-01
Numerical modelling is broadly used for assessing complex scenarios in underground mines, including mining sequence and blast-induced vibrations from production blasting. Sublevel stoping mining methods with delayed backfill are extensively used to exploit steeply dipping ore bodies by Canadian hard-rockmetal mines. Mine backfill is an important constituent of mining process. Numerical modelling of mine backfill material needs special attention as the numerical model must behave realistically and in accordance with the site conditions. This paper discusses a numerical modelling strategy for modelling mine backfill material. Themodelling strategy is studied using a case study mine from Canadian mining industry. In the end, results of numerical model parametric study are shown and discussed.
Regularization of turbulence - a comprehensive modeling approach
Geurts, Bernard J.
2011-01-01
Turbulence readily arises in numerous flows in nature and technology. The large number of degrees of freedom of turbulence poses serious challenges to numerical approaches aimed at simulating and controlling such flows. While the Navier-Stokes equations are commonly accepted to precisely describe fl
Measuring equilibrium models: a multivariate approach
Directory of Open Access Journals (Sweden)
Nadji RAHMANIA
2011-04-01
Full Text Available This paper presents a multivariate methodology for obtaining measures of unobserved macroeconomic variables. The used procedure is the multivariate Hodrick-Prescot which depends on smoothing param eters. The choice of these parameters is crucial. Our approach is based on consistent estimators of these parameters, depending only on the observed data.
Levko, Dmitry; Raja, Laxminarayan L.
2017-03-01
In this paper, we seek to validate the zero-dimensional (global) model approach for the modeling of the plasma composition in high pressure reactive streamer discharges. We focus on streamers typical of dielectric barrier discharge that are widely used, for instance, for plasma-assisted reforming of greenhouse gases. However, our conclusions can be extended to the streamers used in plasma-assisted ignition/combustion and other related systems. First, we perform two-dimensional fluid simulations for streamers with positive and negative trigger voltages and analyze the difference between the breakdown mechanisms of these two modes. Second, we use the time evolution of the electron heating term obtained from the fluid simulations as the input parameter of the global model and compare the plasma component content predicted by this model with the results of the fluid model. We obtain a very good agreement between fluid and global models for all species generated in plasma. However, we conclude that streamers initiated by the positive and negative trigger voltage cannot be considered as symmetrical which is usually done in global models of barrier discharge reactors.
Kempen, Paul J; Kircher, Moritz F; de la Zerda, Adam; Zavaleta, Cristina L; Jokerst, Jesse V; Mellinghoff, Ingo K; Gambhir, Sanjiv S; Sinclair, Robert
2015-01-01
The growing use of nanoparticles in biomedical applications, including cancer diagnosis and treatment, demands the capability to exactly locate them within complex biological systems. In this work a correlative optical and scanning electron microscopy technique was developed to locate and observe multi-modal gold core nanoparticle accumulation in brain tumor models. Entire brain sections from mice containing orthotopic brain tumors injected intravenously with nanoparticles were imaged using both optical microscopy to identify the brain tumor, and scanning electron microscopy to identify the individual nanoparticles. Gold-based nanoparticles were readily identified in the scanning electron microscope using backscattered electron imaging as bright spots against a darker background. This information was then correlated to determine the exact location of the nanoparticles within the brain tissue. The nanoparticles were located only in areas that contained tumor cells, and not in the surrounding healthy brain tissue. This correlative technique provides a powerful method to relate the macro- and micro-scale features visible in light microscopy with the nanoscale features resolvable in scanning electron microscopy.
A geometrical approach to structural change modeling
Stijepic, Denis
2013-01-01
We propose a model for studying the dynamics of economic structures. The model is based on qualitative information regarding structural dynamics, in particular, (a) the information on the geometrical properties of trajectories (and their domains) which are studied in structural change theory and (b) the empirical information from stylized facts of structural change. We show that structural change is path-dependent in this model and use this fact to restrict the number of future structural cha...
Consumer preference models: fuzzy theory approach
Turksen, I. B.; Wilson, I. A.
1993-12-01
Consumer preference models are widely used in new product design, marketing management, pricing and market segmentation. The purpose of this article is to develop and test a fuzzy set preference model which can represent linguistic variables in individual-level models implemented in parallel with existing conjoint models. The potential improvements in market share prediction and predictive validity can substantially improve management decisions about what to make (product design), for whom to make it (market segmentation) and how much to make (market share prediction).
A new approach in the development of quality management systems for (micro)electronics
Bacivarov, Ioan C.; Bacivarov, Angelica; Gherghina, Cǎtǎlina
2016-12-01
This paper presents the new approach in the analysis of the Quality Management Systems (QMS) of companies, based on the revised standard ISO 9001:2015. In the first part of the paper, QMS based on ISO 9001 certification are introduced; the changes and the updates proposed for the new version of ISO 9001:2015 are critically analyzed, based on the documents elaborated by ISO/TC 176. The approach based on ISO 9001:2015 could be considered as "beginning of a new era in development of quality management systems". A comparison between the between the "old" standard ISO 9001:2008 and the "new" standard ISO 9001:2015 is made. In the second part of the paper, steps to be followed in a company to implement this new standard are presented. A peculiar attention is given to the new concept of risk-based thinking in order to support and improve application of the process based approach. The authors conclude that, by considering risk throughout the organization the likelihood of achieving stated objectives is improved, output is more consistent and customers can be confident that they will receive the expected results. Finally, the benefits of the new approach in the development of quality management systems are outlined, as well as how they are reflected in the management of companies in general and those in electronics field, in particular. As demonstrated in this paper, well understood and properly applied, the new approach based on the revised standard ISO9001:2015 could offer a better quality management for companies operating in electronics and beyond.
Artamonov, A. A.; Mishev, A. L.; Usoskin, I. G.
2016-11-01
Results of a comparison of a new model CRAC:EPII (Cosmic Ray Atmospheric Cascade: Electron Precipitation Induced Ionization) with a commonly used parametric model of atmospheric ionization is presented. The CRAC:EPII is based on a Monte Carlo simulation of precipitating electrons propagation and interaction with matter in the Earth's atmosphere. It explicitly considers energy deposit: ionization, pair production, Compton scattering, generation of Bremsstrahlung high energy photons, photo-ionization and annihilation of positrons, multiple scattering as physical processes accordingly. Propagation of precipitating electrons and their interactions with air is simulated with the GEANT4 simulation tool PLANETOCOSMICS code using NRLMSISE-00 atmospheric model. Ionization yields are computed and compared with a parametrization model for different energies of incident precipitating energetic electrons, using simulated fluxes of mono-energetic particles. A good agreement between the two models is achieved in the mesosphere but the contribution of Bremsstrahlung in the stratosphere, which is not accounted for in the parametric models, is found significant. As an example, we calculated profiles of the ion production rates in the middle and upper atmosphere (below 100 km) on the basis of balloon-born measured spectra of precipitating electrons for 30-October-2002 and 07-January-2004.
Training Facilitators for Face-to-Face Electronic Meetings: An Experiential Learning Approach
Directory of Open Access Journals (Sweden)
Pak Yoong
1998-01-01
Full Text Available The need for effective facilitation in Group Support Systems (GSS environments is well documented. Results from recent studies of facilitation in face-to-face electronic meetings have demonstrated that more and different research is required before we have a clearer picture of GSS facilitation. The training of GSS facilitators has been acknowledged as an important issue in GSS research but, up to now, has received little research attention. This paper describes an experiential learning approach to the training of facilitators for face-to-face electronic meetings. It begins with a description of the nature of GSS facilitation training. The experiential learning method of training is then explained. Finally, the GSS facilitation training program is described.
Krowne, Clifford M
2007-01-01
This book deals with the subject of optical and electronic negative refraction (NR) and negative index materials NIM). Diverse approaches for achieving NR and NIM are covered, such as using photonic crystals, phononic crystals, split-ring resonators (SRRs) and continuous media, focusing of waves, guided-wave behavior, and nonlinear effects. Specific topics treated are polariton theory for LHMs (left handed materials), focusing of waves, guided-wave behavior, nonlinear optical effects, magnetic LHM composites, SRR-rod realizations, low-loss guided-wave bands using SRR-rods unit cells as LHMs, NR of electromagnetic and electronic waves in uniform media, field distributions in LHM guided-wave structures, dielectric and ferroelectric NR bicrystal heterostructures, LH metamaterial photonic-crystal lenses, subwavelength focusing of LHM/NR photonic crystals, focusing of sound with NR and NIMs, and LHM quasi-crystal materials for focusing.
NEW APPROACHES IN TEXTUAL EDITING. A SELECTION OF ELECTRONIC EDITIONS UNDER ANALYSIS
Directory of Open Access Journals (Sweden)
Isabel De la Cruz
2005-12-01
Full Text Available In the present article, we make an approach to the world of digital editions available in electronic format. Using as a starting point Professor González Fernández-Corugedo's classification of some of the best web pages related to the topic (available at http://www.uniovi.es/HELL/Hyptxed.html we have examined the design and contents of some sites that deal with texts mainly in Old and Middle English. The readers are offered an outline of what they are expected to find in every page, highlighting their main virtues and shortcomings. As a result of the analysis of al1 these pages we are ready to propose certain steps necessary in the elaboration of a 'good' electronic edition.
In Situ Cryo-Electron Tomography: A Post-Reductionist Approach to Structural Biology.
Asano, Shoh; Engel, Benjamin D; Baumeister, Wolfgang
2016-01-29
Cryo-electron tomography is a powerful technique that can faithfully image the native cellular environment at nanometer resolution. Unlike many other imaging approaches, cryo-electron tomography provides a label-free method of detecting biological structures, relying on the intrinsic contrast of frozen cellular material for direct identification of macromolecules. Recent advances in sample preparation, detector technology, and phase plate imaging have enabled the structural characterization of protein complexes within intact cells. Here, we review these technical developments and outline a detailed computational workflow for in situ structural analysis. Two recent studies are described to illustrate how this workflow can be adapted to examine both known and unknown cellular complexes. The stage is now set to realize the promise of visual proteomics--a complete structural description of the cell's native molecular landscape.
Guo, Yang; Li, Wei; Li, Shuhua
2014-10-02
An improved cluster-in-molecule (CIM) local correlation approach is developed to allow electron correlation calculations of large systems more accurate and faster. We have proposed a refined strategy of constructing virtual LMOs of various clusters, which is suitable for basis sets of various types. To recover medium-range electron correlation, which is important for quantitative descriptions of large systems, we find that a larger distance threshold (ξ) is necessary for highly accurate results. Our illustrative calculations show that the present CIM-MP2 (second-order Møller-Plesser perturbation theory, MP2) or CIM-CCSD (coupled cluster singles and doubles, CCSD) scheme with a suitable ξ value is capable of recovering more than 99.8% correlation energies for a wide range of systems at different basis sets. Furthermore, the present CIM-MP2 scheme can provide reliable relative energy differences as the conventional MP2 method for secondary structures of polypeptides.
Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach
Directory of Open Access Journals (Sweden)
Csaba E. Szakacs
2013-05-01
Full Text Available We show that a simple approach to building small computationally inexpensive clusters offers insights on specific structural motifs that stabilize the electronic structure of ZnO. All-electron calculations on ZniOi needle (i = 6, 9, 12, 15, and 18 and plate (i = 9 and 18 clusters within the density functional theory (DFT formalism show a higher stability for ZnO needles that increases with length. Puckering of the rings to achieve a more wurtzite-like structure destabilizes the needles, although this destabilization is reduced by going to infinite needles (calculated using periodic boundary conditions. Calculations of density of states (DOS curves and band gaps for finite clusters and infinite needles highlight opportunities for band-gap tuning through kinetic control of nanocrystal growth.
Eliav, Ephraim; Vilkas, Marius J; Ishikawa, Yasuyuki; Kaldor, Uzi
2005-06-08
The intermediate Hamiltonian (IH) coupled-cluster method makes possible the use of very large model spaces in coupled-cluster calculations without running into intruder states. This is achieved at the cost of approximating some of the IH matrix elements, which are not taken at their rigorous effective Hamiltonian (EH) value. The extrapolated intermediate Hamiltonian (XIH) approach proposed here uses a parametrized IH and extrapolates it to the full EH, with model spaces larger by several orders of magnitude than those possible in EH coupled-cluster methods. The flexibility and resistance to intruders of the IH approach are thus combined with the accuracy of full EH. Various extrapolation schemes are described. A pilot application to the electron affinities (EAs) of alkali atoms is presented, where converged EH results are obtained by XIH for model spaces of approximately 20,000 determinants; direct EH calculations converge only for a one-dimensional model space. Including quantum electrodynamic effects, the average XIH error for the EAs is 0.6 meV and the largest error is 1.6 meV. A new reference estimate for the EA of Fr is proposed at 486+/-2 meV.
Tunneling of electrons via rotor-stator molecular interfaces: Combined ab initio and model study
Petreska, Irina; Ohanesjan, Vladimir; Pejov, Ljupčo; Kocarev, Ljupčo
2016-07-01
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different shapes of tunneling barriers. Together with a rectangular barrier, we also consider a sinusoidal shape that captures the effects of the molecular internal structure more realistically. Quasiclassical approach with the Simmons' formula for current density is implemented. Special attention is paid on conformational dependence of the tunneling current. Our results confirm that the presence of the side aldehyde group enhances the interesting electronic properties of the pure anthracene molecule, making it a bistable system with geometry dependent transport properties. We also investigate the transition voltage and we show that conformation-dependent field emission could be observed in these molecular interfaces at realistically low voltages. The present study accompanies our previous work where we investigated the coherent transport via strongly coupled delocalized orbital by application of Non-equilibrium Green's Function Formalism.
A New Approach for Magneto-Static Hysteresis Behavioral Modeling
DEFF Research Database (Denmark)
Astorino, Antonio; Swaminathan, Madhavan; Antonini, Giulio
2016-01-01
In this paper, a new behavioral modeling approach for magneto-static hysteresis is presented. Many accurate models are currently available, but none of them seems to be able to correctly reproduce all the possible B-H paths with low computational cost. By contrast, the approach proposed...... achieved when comparing the measured and simulated results....
The Dismantling of the Japanese Model in Consumer Electronics
DEFF Research Database (Denmark)
Frøslev Christensen, Jens; Holm Olesen, Michael; Kjær, Jonas
This paper addresses an issue of great importance for the future organization of the consumerelectronics industry: the "battle" of control over component-based digitization. We are now witnessing the dismantling of the Japanese Model that has prevailed in consumer electronicsover the past 30 year...... technology. Aframework is developed to explain the reluctance of most of the large consumer electronicsgiants in developing/adopting this new technology.Key words: Consumer electronics, Industrial dynamics, Open InnovationJEL Codes: L6, L68, O32......This paper addresses an issue of great importance for the future organization of the consumerelectronics industry: the "battle" of control over component-based digitization. We are now witnessing the dismantling of the Japanese Model that has prevailed in consumer electronicsover the past 30 years...
Yu, Yiqun; Jordanova, Vania K.; Ridley, Aaron J.; Albert, Jay M.; Horne, Richard B.; Jeffery, Christopher A.
2016-09-01
Electron precipitation down to the atmosphere due to wave-particle scattering in the magnetosphere contributes significantly to the auroral ionospheric conductivity. In order to obtain the auroral conductivity in global MHD models that are incapable of capturing kinetic physics in the magnetosphere, MHD parameters are often used to estimate electron precipitation flux for the conductivity calculation. Such an MHD approach, however, lacks self-consistency in representing the magnetosphere-ionosphere coupling processes. In this study we improve the coupling processes in global models with a more physical method. We calculate the physics-based electron precipitation from the ring current and map it to the ionospheric altitude for solving the ionospheric electrodynamics. In particular, we use the BATS-R-US (Block Adaptive Tree Scheme-Roe type-Upstream) MHD model coupled with the kinetic ring current model RAM-SCB (Ring current-Atmosphere interaction Model with Self-Consistent Magnetic field (B)) that solves pitch angle-dependent electron distribution functions, to study the global circulation dynamics during the 25-26 January 2013 storm event. Since the electron precipitation loss is mostly governed by wave-particle resonant scattering in the magnetosphere, we further investigate two loss methods of specifying electron precipitation loss associated with wave-particle interactions: (1) using pitch angle diffusion coefficients Dαα(E,α) determined from the quasi-linear theory, with wave spectral and plasma density obtained from statistical observations (named as "diffusion coefficient method") and (2) using electron lifetimes τ(E) independent on pitch angles inferred from the above diffusion coefficients (named as "lifetime method"). We found that both loss methods demonstrate similar temporal evolution of the trapped ring current electrons, indicating that the impact of using different kinds of loss rates is small on the trapped electron population. However, for the
Modelling the cosmic ray electron propagation in M 51
Mulcahy, D D; Beck, R; Mitra, D; Scaife, A M M
2016-01-01
Cosmic ray electrons (CREs) are a crucial part of the ISM and are observed via synchrotron emission. While much modelling has been carried out on the CRE distribution and propagation of the Milky Way, little has been done on normal external star-forming galaxies. Recent spectral data from a new generation of radio telescopes enable us to find more robust estimations of the CRE propagation. We model the synchrotron spectral index of M 51 using the time-dependent diffusion energy-loss equation and to compare the model results with the observed spectral index determined from recent low-frequency observations with LOFAR. This is the first time that this model for CRE propagation has been solved for a realistic distribution of CRE sources, which we derive from the observed star formation rate, in an external galaxy. The radial variation of the synchrotron spectral index and scale-length produced by the model are compared to recent LOFAR and older VLA observational data and also to new observations of M 51 at 325MH...
Nucleon Spin Content in a Relativistic Quark Potential Model Approach
Institute of Scientific and Technical Information of China (English)
DONG YuBing; FENG QingGuo
2002-01-01
Based on a relativistic quark model approach with an effective potential U(r) = (ac/2)(1 + γ0)r2, the spin content of the nucleon is investigated. Pseudo-scalar interaction between quarks and Goldstone bosons is employed to calculate the couplings between the Goldstone bosons and the nucleon. Different approaches to deal with the center of mass correction in the relativistic quark potential model approach are discussed.
Models of atoms in plasmas based on common formalism for bound and free electrons
Blenski, T.; Piron, R.; Caizergues, C.; Cichocki, B.
2013-12-01
Atom-in-plasma models: Thomas-Fermi (TF) and INFERNO, AJCI and VAAQP, that use the same formalism for all electrons are briefly described and analyzed from the point of view of their thermodynamic consistence. While the TF and VAAQP models may be derived from variational principle and respect the virial theorem, it appears that two earlier quantum extensions of the quasi-classical TF model, INFERNO and AJCI, are not fully variational. The problems of the two latter approaches are analyzed from the point of view of the VAAQP model. However all quantum models seem to give unrealistic description of atoms in plasma at low temperature and high plasma densities. These difficulties are connected with the Wigner-Seitz cavity approach to non-central ions that is present in all considered models. Comparison of some equation-of-state data from TF, INFERNO and VAAQP models are shown on a chosen example. We report also on the status of our research on the frequency-dependent linear-response theory of atoms in plasma. A new Ehrenfest-type sum rule, originally proposed in the quantum VAAQP model, was proven in the case of the response of the TF atom with the Bloch hydrodynamics (TFB) and checked by numerical example. The TFB case allows one to have a direct insight into the rather involved mathematics of the self-consistent linear response calculations in situations when both the central atom and its plasma vicinity are perturbed by an electric field.
The impact of symmetric modes on intramolecular electron transfer: A semi-classical approach
Coropceanu, Veaceslav; Boldyrev, Sergei I.; Risko, Chad; Brédas, Jean-Luc
2006-07-01
We have generalized the Hush equations developed for the analysis of intervalence charge-transfer bands by including into the model the interaction with symmetric vibrations. Our results indicate that in symmetric class-II systems the maximum of the intervalence charge-transfer band is equal to the reorganization energy λ related to the antisymmetric vibrations as is the case in the conventional Hush model. In contrast, the corresponding transition dipole moment and the activation barrier for thermal electron transfer, in addition to their dependence on λ, also depend on the reorganization energy L related to symmetric vibrational modes. We show that the interaction with symmetric vibrational modes reduces the activation barrier and that the thermal electron-transfer rates derived on the basis of a Hush-type analysis of the optical data are generally underestimated.
How Does an Activity Theory Model Help to Know Better about Teaching with Electronic-Exercise-Bases?
Abboud-Blanchard, Maha; Cazes, Claire
2012-01-01
The research presented in this paper relies on Activity Theory and particularly on Engestrom's model, to better understand the use of Electronic-Exercise-Bases (EEB) by mathematics teachers. This theory provides a holistic approach to illustrate the complexity of the EEB integration. The results highlight reasons and ways of using EEB and show…
A simple approach to modeling ductile failure.
Energy Technology Data Exchange (ETDEWEB)
Wellman, Gerald William
2012-06-01
Sandia National Laboratories has the need to predict the behavior of structures after the occurrence of an initial failure. In some cases determining the extent of failure, beyond initiation, is required, while in a few cases the initial failure is a design feature used to tailor the subsequent load paths. In either case, the ability to numerically simulate the initiation and propagation of failures is a highly desired capability. This document describes one approach to the simulation of failure initiation and propagation.
An approach for activity-based DEVS model specification
DEFF Research Database (Denmark)
Alshareef, Abdurrahman; Sarjoughian, Hessam S.; Zarrin, Bahram
2016-01-01
activity-based behavior modeling of parallel DEVS atomic models. We consider UML activities and actions as fundamental units of behavior modeling, especially in the presence of recent advances in the UML 2.5 specifications. We describe in detail how to approach activity modeling with a set of elemental...
Advanced language modeling approaches, case study: Expert search
Hiemstra, Djoerd
2008-01-01
This tutorial gives a clear and detailed overview of advanced language modeling approaches and tools, including the use of document priors, translation models, relevance models, parsimonious models and expectation maximization training. Expert search will be used as a case study to explain the
Energy Technology Data Exchange (ETDEWEB)
Frear, D.R.; Rashid, M.M.; Burchett, S.N.
1993-07-01
We present a new methodology for predicting the fatigue life of solder joints for electronics applications. This approach involves integration of experimental and computational techniques. The first stage involves correlating the manufacturing and processing parameters with the starting microstructure of the solder joint. The second stage involves a series of experiments that characterize the evolution of the microstructure during thermal cycling. The third stage consists of a computer modeling and simulation effort that utilizes the starting microstructure and experimental data to produce a reliability prediction of the solder joint. This approach is an improvement over current methodologies because it incorporates the microstructure and properties of the solder directly into the model and allows these properties to evolve as the microstructure changes during fatigue.