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Coupling Scheme (coupling + scheme)

Distribution by Scientific Domains

Engineering	33%

Selected Abstracts

Electron transport enhanced molecular dynamics for metals and semi-metals,

INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, Issue 8-9 2010
Reese E. Jones
Abstract In this work we extend classical molecular dynamics by coupling it with an electron transport model known as the two temperature model. This energy balance between free electrons and phonons was first proposed in 1956 by Kaganov et al. but has recently been utilized as a framework for coupling molecular dynamics to a continuum description of electron transport. Using finite element domain decomposition techniques from our previous work as a basis, we develop a coupling scheme that preserves energy and has local control of temperature and energy flux via a Gaussian isokinetic thermostat. Unlike the previous work on this subject, we employ an efficient, implicit time integrator for the fast electron transport which enables larger stable time steps than the explicit schemes commonly used. A number of example simulations are given that validate the method, including Joule heating of a copper nanowire and laser excitation of a suspended carbon nanotube with its ends embedded in a conducting substrate. Published in 2010 by John Wiley & Sons, Ltd. [source]

Properties of the fundamental absorption edge of InN crystals investigated by optical reflection and transmission spectra

PHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 12 2004
Y. Ishitani
Abstract InN crystals are grown on sapphire substrates using a plasma-assisted MBE system. The carrier concentrations of the samples are 2 × 1018,1 × 1019 cm,3. Optical transmission and reflectance measurements are performed on these samples in the temperature range 5,300 K. The resultant spectra are analysed by theoretical spectra based on the LO-phonon,plasmon coupling scheme for the phonon-related factor and non-parabolic conduction band structure for the electronic transition factor. The observed absorption edge is estimated to originate from a valence band to conduction band transition rather than a defect- or impurity-related transition. It is estimated that InN has a bandgap energy in the range 0.59,0.65 eV. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

Some numerical properties of approaches to physics,dynamics coupling for NWP

THE QUARTERLY JOURNAL OF THE ROYAL METEOROLOGICAL SOCIETY, Issue 614 2006
Mark Dubal
Abstract At the present time there exist a number of different approaches to the problem of coupling parametrized physical processes to the dynamical core in operational numerical weather-prediction (NWP) and climate models. Motivated by the various strategies in use, some idealized representative coupling schemes are constructed and subsequently analysed using a methodology in which the physics and dynamics terms are represented in a simplified way. Particular numerical properties of the idealized schemes which are of interest are the ability to capture correct steady-state solutions and to be second-order accurate in time. In general, the schemes require specific choices for the time-differencing of certain coupled processes if correct steady-state solutions are to be obtained. This has implications for the overall numerical stability of a coupling strategy. An alternative physics,dynamics coupling approach is then described and analysed. A multiple-sweep predictor,corrector coupling scheme is shown to capture the correct steady-state solution and to allow for second-order accuracy, provided that the convective process is coupled explicitly. This approach has a number of advantages over those currently used in operational NWP models. Copyright © 2006 Crown copyright [source]

Toward portable nuclear magnetic resonance devices using atomic magnetometers

CONCEPTS IN MAGNETIC RESONANCE, Issue 2 2009
Dindi Yu
Abstract The motivation for developing alternative detection techniques for nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) is to overcome some of the limitations associated with high-field NMR/MRI instruments. The limitations include poor portability, cryogenic requirements, and high costs. To achieve this goal, a low magnetic field is preferred. Since the sensitivity of inductive detection for conventional NMR and MRI scales linearly with the magnetic field strength, it is not optimal for low-field detection. In this contribution, we describe the concept of using atomic magnetometers as an alternative detection method. Atomic magnetometers possess an ultrahigh sensitivity that is independent of the magnetic field strength, which makes them viable for low-field detection in NMR and MRI. We first introduce the principle of atomic magnetometry and follow this with a discussion of recent progress in the field. To compare the sensitivities of atomic magnetometers of diverse sizes, we define a signal-to-noise ratio for a fixed detection volume to normalize the sensitivity with regard to the cell size. We then focus on two coupling schemes for NMR and MRI detection using atomic magnetometers. Finally, we discuss the challenges involved in implementing this alternative detection technique for NMR and MRI. © 2009 Wiley Periodicals, Inc. Concepts Magn Reson Part A 34A: 124,132, 2009. [source]

Investigation of a modified sequential iteration approach for solving coupled reactive transport problems

INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS, Issue 2 2006
David J. Z. Chen
Abstract When contaminants enter the soil or groundwater, they may interact physically, geochemically and biochemically with the native water, microorganisms and solid matrix. A realistic description of a reactive transport regime that includes these processes requires joint consideration of multiple chemical species. Currently there are three common numerical approaches for coupling multispecies reaction and solute transport: the one-step approach, the sequential non-iterative approach (SNIA), and the sequential iterative approach (SIA). A modification of the SNIA method is the Strang-splitting method. In this study, a new modified sequential iteration approach (MSIA) for solving multicomponent reactive transport in steady state groundwater flow is presented. This coupling approach has been applied to two realistic reactive transport problems and its performance compared with the SIA and the Strang-splitting methods. The comparison shows that MSIA consistently converges faster than the other two coupling schemes. For the simulation of nitrogen and related species transport and reaction in a riparian aquifer, the total CPU time required by MSIA is only about 38% of the total CPU time required by the SIA, and only 50% of the CPU time required by the Strang-splitting method. The test problem results indicate that the SIA has superior accuracy, while the accuracy of MSIA is marginally better than that of the Strang-splitting method. The overall performance of MSIA is considered to be good, especially for simulations in which computational time is a critical factor. Copyright © 2005 John Wiley & Sons, Ltd. [source]