Kinetic Boltzmann approach adapted for modeling highly ionized matter created by x-ray irradiation of a solid.

PubMed

Ziaja, Beata; Saxena, Vikrant; Son, Sang-Kil; Medvedev, Nikita; Barbrel, Benjamin; Woloncewicz, Bianca; Stransky, Michal

2016-05-01

We report on the kinetic Boltzmann approach adapted for simulations of highly ionized matter created from a solid by its x-ray irradiation. X rays can excite inner-shell electrons, which leads to the creation of deeply lying core holes. Their relaxation, especially in heavier elements, can take complicated paths, leading to a large number of active configurations. Their number can be so large that solving the set of respective evolution equations becomes computationally inefficient and another modeling approach should be used instead. To circumvent this complexity, the commonly used continuum models employ a superconfiguration scheme. Here, we propose an alternative approach which still uses "true" atomic configurations but limits their number by restricting the sample relaxation to the predominant relaxation paths. We test its reliability, performing respective calculations for a bulk material consisting of light atoms and comparing the results with a full calculation including all relaxation paths. Prospective application for heavy elements is discussed.

Accelerated iteration schemes for transonic flow calculations using fast poisson solvers. [aerodynamics

NASA Technical Reports Server (NTRS)

Jameson, A.

1975-01-01

The use of a fast elliptic solver in combination with relaxation is presented as an effective way to accelerate the convergence of transonic flow calculations, particularly when a marching scheme can be used to treat the supersonic zone in the relaxation process.

Development and Application of Agglomerated Multigrid Methods for Complex Geometries

NASA Technical Reports Server (NTRS)

Nishikawa, Hiroaki; Diskin, Boris; Thomas, James L.

2010-01-01

We report progress in the development of agglomerated multigrid techniques for fully un- structured grids in three dimensions, building upon two previous studies focused on efficiently solving a model diffusion equation. We demonstrate a robust fully-coarsened agglomerated multigrid technique for 3D complex geometries, incorporating the following key developments: consistent and stable coarse-grid discretizations, a hierarchical agglomeration scheme, and line-agglomeration/relaxation using prismatic-cell discretizations in the highly-stretched grid regions. A signi cant speed-up in computer time is demonstrated for a model diffusion problem, the Euler equations, and the Reynolds-averaged Navier-Stokes equations for 3D realistic complex geometries.

Multiple grid problems on concurrent-processing computers

NASA Technical Reports Server (NTRS)

Eberhardt, D. S.; Baganoff, D.

1986-01-01

Three computer codes were studied which make use of concurrent processing computer architectures in computational fluid dynamics (CFD). The three parallel codes were tested on a two processor multiple-instruction/multiple-data (MIMD) facility at NASA Ames Research Center, and are suggested for efficient parallel computations. The first code is a well-known program which makes use of the Beam and Warming, implicit, approximate factored algorithm. This study demonstrates the parallelism found in a well-known scheme and it achieved speedups exceeding 1.9 on the two processor MIMD test facility. The second code studied made use of an embedded grid scheme which is used to solve problems having complex geometries. The particular application for this study considered an airfoil/flap geometry in an incompressible flow. The scheme eliminates some of the inherent difficulties found in adapting approximate factorization techniques onto MIMD machines and allows the use of chaotic relaxation and asynchronous iteration techniques. The third code studied is an application of overset grids to a supersonic blunt body problem. The code addresses the difficulties encountered when using embedded grids on a compressible, and therefore nonlinear, problem. The complex numerical boundary system associated with overset grids is discussed and several boundary schemes are suggested. A boundary scheme based on the method of characteristics achieved the best results.

Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes

NASA Astrophysics Data System (ADS)

Xu, Haixuan; Osetsky, Yury N.; Stoller, Roger E.

2011-10-01

An accelerated atomistic kinetic Monte Carlo (KMC) approach for evolving complex atomistic structures has been developed. The method incorporates on-the-fly calculations of transition states (TSs) with a scheme for defining active volumes (AVs) in an off-lattice (relaxed) system. In contrast to conventional KMC models that require all reactions to be predetermined, this approach is self-evolving and any physically relevant motion or reaction may occur. Application of this self-evolving atomistic kinetic Monte Carlo (SEAK-MC) approach is illustrated by predicting the evolution of a complex defect configuration obtained in a molecular dynamics (MD) simulation of a displacement cascade in Fe. Over much longer times, it was shown that interstitial clusters interacting with other defects may change their structure, e.g., from glissile to sessile configuration. The direct comparison with MD modeling confirms the atomistic fidelity of the approach, while the longer time simulation demonstrates the unique capability of the model.

General relaxation schemes in multigrid algorithms for higher order singularity methods

NASA Technical Reports Server (NTRS)

Oskam, B.; Fray, J. M. J.

1981-01-01

Relaxation schemes based on approximate and incomplete factorization technique (AF) are described. The AF schemes allow construction of a fast multigrid method for solving integral equations of the second and first kind. The smoothing factors for integral equations of the first kind, and comparison with similar results from the second kind of equations are a novel item. Application of the MD algorithm shows convergence to the level of truncation error of a second order accurate panel method.

Parallel and Distributed Methods for Constrained Nonconvex Optimization—Part I: Theory

NASA Astrophysics Data System (ADS)

Scutari, Gesualdo; Facchinei, Francisco; Lampariello, Lorenzo

2017-04-01

In Part I of this paper, we proposed and analyzed a novel algorithmic framework for the minimization of a nonconvex (smooth) objective function, subject to nonconvex constraints, based on inner convex approximations. This Part II is devoted to the application of the framework to some resource allocation problems in communication networks. In particular, we consider two non-trivial case-study applications, namely: (generalizations of) i) the rate profile maximization in MIMO interference broadcast networks; and the ii) the max-min fair multicast multigroup beamforming problem in a multi-cell environment. We develop a new class of algorithms enjoying the following distinctive features: i) they are \\emph{distributed} across the base stations (with limited signaling) and lead to subproblems whose solutions are computable in closed form; and ii) differently from current relaxation-based schemes (e.g., semidefinite relaxation), they are proved to always converge to d-stationary solutions of the aforementioned class of nonconvex problems. Numerical results show that the proposed (distributed) schemes achieve larger worst-case rates (resp. signal-to-noise interference ratios) than state-of-the-art centralized ones while having comparable computational complexity.

Following atomistic kinetics on experimental timescales with the kinetic Activation–Relaxation Technique

DOE PAGES

Mousseau, Normand; Béland, Laurent Karim; Brommer, Peter; ...

2014-12-24

The properties of materials, even at the atomic level, evolve on macroscopic time scales. Following this evolution through simulation has been a challenge for many years. For lattice-based activated diffusion, kinetic Monte Carlo has turned out to be an almost perfect solution. Various accelerated molecular dynamical schemes, for their part, have allowed the study on long time scale of relatively simple systems. There is still a desire and need, however, for methods able to handle complex materials such as alloys and disordered systems. In this paper, we review the kinetic Activation–Relaxation Technique (k-ART), one of a handful of off-lattice kineticmore » Monte Carlo methods, with on-the-fly cataloging, that have been proposed in the last few years.« less

Challenges and complexities of multifrequency atomic force microscopy in liquid environments.

PubMed

Solares, Santiago D

2014-01-01

This paper illustrates through numerical simulation the complexities encountered in high-damping AFM imaging, as in liquid enviroments, within the specific context of multifrequency atomic force microscopy (AFM). The focus is primarily on (i) the amplitude and phase relaxation of driven higher eigenmodes between successive tip-sample impacts, (ii) the momentary excitation of non-driven higher eigenmodes and (iii) base excitation artifacts. The results and discussion are mostly applicable to the cases where higher eigenmodes are driven in open loop and frequency modulation within bimodal schemes, but some concepts are also applicable to other types of multifrequency operations and to single-eigenmode amplitude and frequency modulation methods.

Scheduled Relaxation Jacobi method: Improvements and applications

NASA Astrophysics Data System (ADS)

Adsuara, J. E.; Cordero-Carrión, I.; Cerdá-Durán, P.; Aloy, M. A.

2016-09-01

Elliptic partial differential equations (ePDEs) appear in a wide variety of areas of mathematics, physics and engineering. Typically, ePDEs must be solved numerically, which sets an ever growing demand for efficient and highly parallel algorithms to tackle their computational solution. The Scheduled Relaxation Jacobi (SRJ) is a promising class of methods, atypical for combining simplicity and efficiency, that has been recently introduced for solving linear Poisson-like ePDEs. The SRJ methodology relies on computing the appropriate parameters of a multilevel approach with the goal of minimizing the number of iterations needed to cut down the residuals below specified tolerances. The efficiency in the reduction of the residual increases with the number of levels employed in the algorithm. Applying the original methodology to compute the algorithm parameters with more than 5 levels notably hinders obtaining optimal SRJ schemes, as the mixed (non-linear) algebraic-differential system of equations from which they result becomes notably stiff. Here we present a new methodology for obtaining the parameters of SRJ schemes that overcomes the limitations of the original algorithm and provide parameters for SRJ schemes with up to 15 levels and resolutions of up to 215 points per dimension, allowing for acceleration factors larger than several hundreds with respect to the Jacobi method for typical resolutions and, in some high resolution cases, close to 1000. Most of the success in finding SRJ optimal schemes with more than 10 levels is based on an analytic reduction of the complexity of the previously mentioned system of equations. Furthermore, we extend the original algorithm to apply it to certain systems of non-linear ePDEs.

Generalized Gibbs state with modified Redfield solution: Exact agreement up to second order

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thingna, Juzar; Wang, Jian-Sheng; Haenggi, Peter

A novel scheme for the steady state solution of the standard Redfield quantum master equation is developed which yields agreement with the exact result for the corresponding reduced density matrix up to second order in the system-bath coupling strength. We achieve this objective by use of an analytic continuation of the off-diagonal matrix elements of the Redfield solution towards its diagonal limit. Notably, our scheme does not require the provision of yet higher order relaxation tensors. Testing this modified method for a heat bath consisting of a collection of harmonic oscillators we assess that the system relaxes towards its correctmore » coupling-dependent, generalized quantum Gibbs state in second order. We numerically compare our formulation for a damped quantum harmonic system with the nonequilibrium Green's function formalism: we find good agreement at low temperatures for coupling strengths that are even larger than expected from the very regime of validity of the second-order Redfield quantum master equation. Yet another advantage of our method is that it markedly reduces the numerical complexity of the problem; thus, allowing to study efficiently large-sized system Hilbert spaces.« less

Turbulence interacting with chemical kinetics in airbreathing combustion of ducted rockets

NASA Astrophysics Data System (ADS)

Chung, T. J.; Yoon, W. S.

1992-10-01

Physical interactions between turbulence and shock waves are very complex phenomena. If these interactions take place in chemically reacting flows the degree of complexity increases dramatically. Examples of applications may be cited in the area of supersonic combustion, in which the controlled generation of turbulence and/or large scale vortices in the mixing and flame holding zones is crucial for efficient combustion. Equally important, shock waves interacting with turbulence and chemical reactions affect the combustor flowfield resulting in enhanced relaxation and chemical reaction rates. Chemical reactions in turn contribute to dispersion of shock waves and reduction of turbulent kinetic energies. Computational schemes to address these physical phenomena must be capable of resolving various length and time scales. These scales are widely disparate and the most optimum approach is found in explicit/ implicit adjustable schemes for the Navier-Stokes solver. This is accomplished by means of the generalized Taylor-Galerkin (GTG) finite element formulations. Adaptive meshes are used in order to assure efficiency and accuracy of solutions. Various benchmark problems are presented for illustration of the theory and applications. Geometries of ducted rockets, supersonic diffusers, flame holders, and hypersonic inlets are included. Merits of proposed schemes are demonstrated through these example problems.

Real Gas Computation Using an Energy Relaxation Method and High-Order WENO Schemes

NASA Technical Reports Server (NTRS)

Montarnal, Philippe; Shu, Chi-Wang

1998-01-01

In this paper, we use a recently developed energy relaxation theory by Coquel and Perthame and high order weighted essentially non-oscillatory (WENO) schemes to simulate the Euler equations of real gas. The main idea is an energy decomposition into two parts: one part is associated with a simpler pressure law and the other part (the nonlinear deviation) is convected with the flow. A relaxation process is performed for each time step to ensure that the original pressure law is satisfied. The necessary characteristic decomposition for the high order WENO schemes is performed on the characteristic fields based on the first part. The algorithm only calls for the original pressure law once per grid point per time step, without the need to compute its derivatives or any Riemann solvers. Both one and two dimensional numerical examples are shown to illustrate the effectiveness of this approach.

High-order asynchrony-tolerant finite difference schemes for partial differential equations

NASA Astrophysics Data System (ADS)

Aditya, Konduri; Donzis, Diego A.

2017-12-01

Synchronizations of processing elements (PEs) in massively parallel simulations, which arise due to communication or load imbalances between PEs, significantly affect the scalability of scientific applications. We have recently proposed a method based on finite-difference schemes to solve partial differential equations in an asynchronous fashion - synchronization between PEs is relaxed at a mathematical level. While standard schemes can maintain their stability in the presence of asynchrony, their accuracy is drastically affected. In this work, we present a general methodology to derive asynchrony-tolerant (AT) finite difference schemes of arbitrary order of accuracy, which can maintain their accuracy when synchronizations are relaxed. We show that there are several choices available in selecting a stencil to derive these schemes and discuss their effect on numerical and computational performance. We provide a simple classification of schemes based on the stencil and derive schemes that are representative of different classes. Their numerical error is rigorously analyzed within a statistical framework to obtain the overall accuracy of the solution. Results from numerical experiments are used to validate the performance of the schemes.

A multigrid LU-SSOR scheme for approximate Newton iteration applied to the Euler equations

NASA Technical Reports Server (NTRS)

Yoon, Seokkwan; Jameson, Antony

1986-01-01

A new efficient relaxation scheme in conjunction with a multigrid method is developed for the Euler equations. The LU SSOR scheme is based on a central difference scheme and does not need flux splitting for Newton iteration. Application to transonic flow shows that the new method surpasses the performance of the LU implicit scheme.

Novel MDM-PON scheme utilizing self-homodyne detection for high-speed/capacity access networks.

PubMed

Chen, Yuanxiang; Li, Juhao; Zhu, Paikun; Wu, Zhongying; Zhou, Peng; Tian, Yu; Ren, Fang; Yu, Jinyi; Ge, Dawei; Chen, Jingbiao; He, Yongqi; Chen, Zhangyuan

2015-12-14

In this paper, we propose a cost-effective, energy-saving mode-division-multiplexing passive optical network (MDM-PON) scheme utilizing self-homodyne detection for high-speed/capacity access network based on low modal-crosstalk few-mode fiber (FMF) and all-fiber mode multiplexer/demultiplexer (MUX/DEMUX). In the proposed scheme, one of the spatial modes is used to transmit a portion of signal carrier (namely pilot-tone) as the local oscillator (LO), while the others are used for signal-bearing channels. At the receiver, the pilot-tone and the signal can be separated without strong crosstalk and sent to the receiver for coherent detection. The spectral efficiency (SE) is significantly enhanced when multiple spatial channels are used. Meanwhile, the self-homodyne detection scheme can effectively suppress laser phase noise, which relaxes the requirement for the lasers line-width at the optical line terminal or optical network units (OLT/ONUs). The digital signal processing (DSP) at the receiver is also simplified since it removes the need for frequency offset compensation and complex phase correction, which reduces the computational complexity and energy consumption. Polarization division multiplexing (PDM) that offers doubled SE is also supported by the scheme. The proposed scheme is scalable to multi-wavelength application when wavelength MUX/DEMUX is utilized. Utilizing the proposed scheme, we demonstrate a proof of concept 4 × 40-Gb/s orthogonal frequency division multiplexing (OFDM) transmission over 55-km FMF using low modal-crosstalk two-mode FMF and MUX/DEMUX with error free operation. Compared with back to back case, less than 1-dB Q-factor penalty is observed after 55-km FMF of the four channels. Signal power and pilot-tone power are also optimized to achieve the optimal transmission performance.

Challenges and complexities of multifrequency atomic force microscopy in liquid environments

PubMed Central

2014-01-01

Summary This paper illustrates through numerical simulation the complexities encountered in high-damping AFM imaging, as in liquid enviroments, within the specific context of multifrequency atomic force microscopy (AFM). The focus is primarily on (i) the amplitude and phase relaxation of driven higher eigenmodes between successive tip–sample impacts, (ii) the momentary excitation of non-driven higher eigenmodes and (iii) base excitation artifacts. The results and discussion are mostly applicable to the cases where higher eigenmodes are driven in open loop and frequency modulation within bimodal schemes, but some concepts are also applicable to other types of multifrequency operations and to single-eigenmode amplitude and frequency modulation methods. PMID:24778952

Highly Scalable Asynchronous Computing Method for Partial Differential Equations: A Path Towards Exascale

NASA Astrophysics Data System (ADS)

Konduri, Aditya

Many natural and engineering systems are governed by nonlinear partial differential equations (PDEs) which result in a multiscale phenomena, e.g. turbulent flows. Numerical simulations of these problems are computationally very expensive and demand for extreme levels of parallelism. At realistic conditions, simulations are being carried out on massively parallel computers with hundreds of thousands of processing elements (PEs). It has been observed that communication between PEs as well as their synchronization at these extreme scales take up a significant portion of the total simulation time and result in poor scalability of codes. This issue is likely to pose a bottleneck in scalability of codes on future Exascale systems. In this work, we propose an asynchronous computing algorithm based on widely used finite difference methods to solve PDEs in which synchronization between PEs due to communication is relaxed at a mathematical level. We show that while stability is conserved when schemes are used asynchronously, accuracy is greatly degraded. Since message arrivals at PEs are random processes, so is the behavior of the error. We propose a new statistical framework in which we show that average errors drop always to first-order regardless of the original scheme. We propose new asynchrony-tolerant schemes that maintain accuracy when synchronization is relaxed. The quality of the solution is shown to depend, not only on the physical phenomena and numerical schemes, but also on the characteristics of the computing machine. A novel algorithm using remote memory access communications has been developed to demonstrate excellent scalability of the method for large-scale computing. Finally, we present a path to extend this method in solving complex multi-scale problems on Exascale machines.

Superresolution radar imaging based on fast inverse-free sparse Bayesian learning for multiple measurement vectors

NASA Astrophysics Data System (ADS)

He, Xingyu; Tong, Ningning; Hu, Xiaowei

2018-01-01

Compressive sensing has been successfully applied to inverse synthetic aperture radar (ISAR) imaging of moving targets. By exploiting the block sparse structure of the target image, sparse solution for multiple measurement vectors (MMV) can be applied in ISAR imaging and a substantial performance improvement can be achieved. As an effective sparse recovery method, sparse Bayesian learning (SBL) for MMV involves a matrix inverse at each iteration. Its associated computational complexity grows significantly with the problem size. To address this problem, we develop a fast inverse-free (IF) SBL method for MMV. A relaxed evidence lower bound (ELBO), which is computationally more amiable than the traditional ELBO used by SBL, is obtained by invoking fundamental property for smooth functions. A variational expectation-maximization scheme is then employed to maximize the relaxed ELBO, and a computationally efficient IF-MSBL algorithm is proposed. Numerical results based on simulated and real data show that the proposed method can reconstruct row sparse signal accurately and obtain clear superresolution ISAR images. Moreover, the running time and computational complexity are reduced to a great extent compared with traditional SBL methods.

Cascaded lattice Boltzmann method with improved forcing scheme for large-density-ratio multiphase flow at high Reynolds and Weber numbers.

PubMed

Lycett-Brown, Daniel; Luo, Kai H

2016-11-01

A recently developed forcing scheme has allowed the pseudopotential multiphase lattice Boltzmann method to correctly reproduce coexistence curves, while expanding its range to lower surface tensions and arbitrarily high density ratios [Lycett-Brown and Luo, Phys. Rev. E 91, 023305 (2015)PLEEE81539-375510.1103/PhysRevE.91.023305]. Here, a third-order Chapman-Enskog analysis is used to extend this result from the single-relaxation-time collision operator, to a multiple-relaxation-time cascaded collision operator, whose additional relaxation rates allow a significant increase in stability. Numerical results confirm that the proposed scheme enables almost independent control of density ratio, surface tension, interface width, viscosity, and the additional relaxation rates of the cascaded collision operator. This allows simulation of large density ratio flows at simultaneously high Reynolds and Weber numbers, which is demonstrated through binary collisions of water droplets in air (with density ratio up to 1000, Reynolds number 6200 and Weber number 440). This model represents a significant improvement in multiphase flow simulation by the pseudopotential lattice Boltzmann method in which real-world parameters are finally achievable.

High-Order Hyperbolic Residual-Distribution Schemes on Arbitrary Triangular Grids

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza; Nishikawa, Hiroaki

2015-01-01

In this paper, we construct high-order hyperbolic residual-distribution schemes for general advection-diffusion problems on arbitrary triangular grids. We demonstrate that the second-order accuracy of the hyperbolic schemes can be greatly improved by requiring the scheme to preserve exact quadratic solutions. We also show that the improved second-order scheme can be easily extended to third-order by further requiring the exactness for cubic solutions. We construct these schemes based on the LDA and the SUPG methodology formulated in the framework of the residual-distribution method. For both second- and third-order-schemes, we construct a fully implicit solver by the exact residual Jacobian of the second-order scheme, and demonstrate rapid convergence of 10-15 iterations to reduce the residuals by 10 orders of magnitude. We demonstrate also that these schemes can be constructed based on a separate treatment of the advective and diffusive terms, which paves the way for the construction of hyperbolic residual-distribution schemes for the compressible Navier-Stokes equations. Numerical results show that these schemes produce exceptionally accurate and smooth solution gradients on highly skewed and anisotropic triangular grids, including curved boundary problems, using linear elements. We also present Fourier analysis performed on the constructed linear system and show that an under-relaxation parameter is needed for stabilization of Gauss-Seidel relaxation.

Symmetry-breaking inelastic wave-mixing atomic magnetometry.

PubMed

Zhou, Feng; Zhu, Chengjie J; Hagley, Edward W; Deng, Lu

2017-12-01

The nonlinear magneto-optical rotation (NMOR) effect has prolific applications ranging from precision mapping of Earth's magnetic field to biomagnetic sensing. Studies on collisional spin relaxation effects have led to ultrahigh magnetic field sensitivities using a single-beam Λ scheme with state-of-the-art magnetic shielding/compensation techniques. However, the NMOR effect in this widely used single-beam Λ scheme is peculiarly small, requiring complex radio-frequency phase-locking protocols. We show the presence of a previously unknown energy symmetry-based nonlinear propagation blockade and demonstrate an optical inelastic wave-mixing NMOR technique that breaks this NMOR blockade, resulting in an NMOR optical signal-to-noise ratio (SNR) enhancement of more than two orders of magnitude never before seen with the single-beam Λ scheme. The large SNR enhancement was achieved simultaneously with a nearly two orders of magnitude reduction in laser power while preserving the magnetic resonance linewidth. This new method may open a myriad of applications ranging from biomagnetic imaging to precision measurement of the magnetic properties of subatomic particles.

Symmetry-breaking inelastic wave-mixing atomic magnetometry

PubMed Central

Zhou, Feng; Zhu, Chengjie J.; Hagley, Edward W.; Deng, Lu

2017-01-01

The nonlinear magneto-optical rotation (NMOR) effect has prolific applications ranging from precision mapping of Earth’s magnetic field to biomagnetic sensing. Studies on collisional spin relaxation effects have led to ultrahigh magnetic field sensitivities using a single-beam Λ scheme with state-of-the-art magnetic shielding/compensation techniques. However, the NMOR effect in this widely used single-beam Λ scheme is peculiarly small, requiring complex radio-frequency phase-locking protocols. We show the presence of a previously unknown energy symmetry–based nonlinear propagation blockade and demonstrate an optical inelastic wave-mixing NMOR technique that breaks this NMOR blockade, resulting in an NMOR optical signal-to-noise ratio (SNR) enhancement of more than two orders of magnitude never before seen with the single-beam Λ scheme. The large SNR enhancement was achieved simultaneously with a nearly two orders of magnitude reduction in laser power while preserving the magnetic resonance linewidth. This new method may open a myriad of applications ranging from biomagnetic imaging to precision measurement of the magnetic properties of subatomic particles. PMID:29214217

Excitations and relaxation dynamics in multiferroic GeV4S8 studied by terahertz and dielectric spectroscopy

NASA Astrophysics Data System (ADS)

Reschke, S.; Wang, Zhe; Mayr, F.; Ruff, E.; Lunkenheimer, P.; Tsurkan, V.; Loidl, A.

2017-10-01

We report on THz time-domain spectroscopy on multiferroic GeV4S8 , which undergoes orbital ordering at a Jahn-Teller transition at 30.5 K and exhibits antiferromagnetic order below 14.6 K. The THz experiments are complemented by dielectric experiments at audio and radio frequencies. We identify a low-lying excitation close to 0.5 THz, which is only weakly temperature dependent and probably corresponds to a molecular excitation within the electronic level scheme of the V4 clusters. In addition, we detect complex temperature-dependent behavior of a low-lying phononic excitation, closely linked to the onset of orbitally driven ferroelectricity. In the high-temperature cubic phase, which is paramagnetic and orbitally disordered, this excitation is of relaxational character becomes an overdamped Lorentzian mode in the orbitally ordered phase below the Jahn-Teller transition, and finally appears as well-defined phonon excitation in the antiferromagnetic state. Abrupt changes in the real and imaginary parts of the complex dielectric permittivity show that orbital ordering appears via a structural phase transition with strong first-order character and that the onset of antiferromagnetic order is accompanied by significant structural changes, which are of first-order character, too. Dielectric spectroscopy documents that at low frequencies, significant dipolar relaxations are present in the orbitally ordered, paramagnetic phase only. In contrast to the closely related GaV4S8 , this relaxation dynamics that most likely mirrors coupled orbital and polar fluctuations does not seem to be related to the dynamic processes detected in the THz regime.

Numerical solution of nonlinear partial differential equations of mixed type. [finite difference approximation

NASA Technical Reports Server (NTRS)

Jameson, A.

1976-01-01

A review is presented of some recently developed numerical methods for the solution of nonlinear equations of mixed type. The methods considered use finite difference approximations to the differential equation. Central difference formulas are employed in the subsonic zone and upwind difference formulas are used in the supersonic zone. The relaxation method for the small disturbance equation is discussed and a description is given of difference schemes for the potential flow equation in quasi-linear form. Attention is also given to difference schemes for the potential flow equation in conservation form, the analysis of relaxation schemes by the time dependent analogy, the accelerated iterative method, and three-dimensional calculations.

A Pseudo-Temporal Multi-Grid Relaxation Scheme for Solving the Parabolized Navier-Stokes Equations

NASA Technical Reports Server (NTRS)

White, J. A.; Morrison, J. H.

1999-01-01

A multi-grid, flux-difference-split, finite-volume code, VULCAN, is presented for solving the elliptic and parabolized form of the equations governing three-dimensional, turbulent, calorically perfect and non-equilibrium chemically reacting flows. The space marching algorithms developed to improve convergence rate and or reduce computational cost are emphasized. The algorithms presented are extensions to the class of implicit pseudo-time iterative, upwind space-marching schemes. A full approximate storage, full multi-grid scheme is also described which is used to accelerate the convergence of a Gauss-Seidel relaxation method. The multi-grid algorithm is shown to significantly improve convergence on high aspect ratio grids.

Mechanisms of Coupled Vibrational Relaxation and Dissociation in Carbon Dioxide.

PubMed

Armenise, Iole; Kustova, Elena

2018-05-21

A complete vibrational state-specific kinetic scheme describing dissociating carbon dioxide mixtures is proposed. CO 2 symmetric, bending and asymmetric vibrations and dissociation-recombination are strongly coupled through inter-mode vibrational energy transfers. Comparative study of state-resolved rate coefficients is carried out; the effect of different transitions may vary considerably with temperature. A non-equilibrium 1-D boundary layer flow typical to hypersonic planetary entry is studied in the state-to-state approach. To assess the sensitivity of fluid-dynamic variables and heat transfer to various vibrational transitions and chemical reactions, corresponding processes are successively included to the kinetic scheme. It is shown that vibrational-translational (VT) transitions in the symmetric and asymmetric modes do not alter the flow and can be neglected whereas the VT 2 exchange in the bending mode is the main channel of vibrational relaxation. Inter-mode vibrational exchanges affect the flow implicitly, through energy redistribution enhancing VT relaxation; the dominating role belongs to near-resonant transitions between symmetric and bending modes as well as between CO molecules and CO 2 asymmetric mode. Strong coupling between VT 2 relaxation and chemical reactions is emphasized. While vibrational distributions and average vibrational energy show strong dependence on the kinetic scheme, the heat flux is more sensitive to chemical reactions.

Hyperbolic/parabolic development for the GIM-STAR code. [flow fields in supersonic inlets

NASA Technical Reports Server (NTRS)

Spradley, L. W.; Stalnaker, J. F.; Ratliff, A. W.

1980-01-01

Flow fields in supersonic inlet configurations were computed using the eliptic GIM code on the STAR computer. Spillage flow under the lower cowl was calculated to be 33% of the incoming stream. The shock/boundary layer interaction on the upper propulsive surface was computed including separation. All shocks produced by the flow system were captured. Linearized block implicit (LBI) schemes were examined to determine their application to the GIM code. Pure explicit methods have stability limitations and fully implicit schemes are inherently inefficient; however, LBI schemes show promise as an effective compromise. A quasiparabolic version of the GIM code was developed using elastical parabolized Navier-Stokes methods combined with quasitime relaxation. This scheme is referred to as quasiparabolic although it applies equally well to hyperbolic supersonic inviscid flows. Second order windward differences are used in the marching coordinate and either explicit or linear block implicit time relaxation can be incorporated.

Optimised Iteration in Coupled Monte Carlo - Thermal-Hydraulics Calculations

NASA Astrophysics Data System (ADS)

Hoogenboom, J. Eduard; Dufek, Jan

2014-06-01

This paper describes an optimised iteration scheme for the number of neutron histories and the relaxation factor in successive iterations of coupled Monte Carlo and thermal-hydraulic reactor calculations based on the stochastic iteration method. The scheme results in an increasing number of neutron histories for the Monte Carlo calculation in successive iteration steps and a decreasing relaxation factor for the spatial power distribution to be used as input to the thermal-hydraulics calculation. The theoretical basis is discussed in detail and practical consequences of the scheme are shown, among which a nearly linear increase per iteration of the number of cycles in the Monte Carlo calculation. The scheme is demonstrated for a full PWR type fuel assembly. Results are shown for the axial power distribution during several iteration steps. A few alternative iteration method are also tested and it is concluded that the presented iteration method is near optimal.

Matching by linear programming and successive convexification.

PubMed

Jiang, Hao; Drew, Mark S; Li, Ze-Nian

2007-06-01

We present a novel convex programming scheme to solve matching problems, focusing on the challenging problem of matching in a large search range and with cluttered background. Matching is formulated as metric labeling with L1 regularization terms, for which we propose a novel linear programming relaxation method and an efficient successive convexification implementation. The unique feature of the proposed relaxation scheme is that a much smaller set of basis labels is used to represent the original label space. This greatly reduces the size of the searching space. A successive convexification scheme solves the labeling problem in a coarse to fine manner. Importantly, the original cost function is reconvexified at each stage, in the new focus region only, and the focus region is updated so as to refine the searching result. This makes the method well-suited for large label set matching. Experiments demonstrate successful applications of the proposed matching scheme in object detection, motion estimation, and tracking.

Effects of pulmonary inhalation on hyperpolarized krypton-83 magnetic resonance T1 relaxation

NASA Astrophysics Data System (ADS)

Stupic, K. F.; Elkins, N. D.; Pavlovskaya, G. E.; Repine, J. E.; Meersmann, T.

2011-07-01

The 83Kr magnetic resonance (MR) relaxation time T1 of krypton gas in contact with model surfaces was previously found to be highly sensitive to surface composition, surface-to-volume ratio, and surface temperature. The work presented here explored aspects of pulmonary 83Kr T1 relaxation measurements in excised lungs from healthy rats using hyperpolarized (hp) 83Kr with approximately 4.4% spin polarization. MR spectroscopy without spatial resolution was applied to the ex vivo lungs that actively inhale hp 83Kr through a custom designed ventilation system. Various inhalation schemes were devised to study the influence of anatomical dead space upon the measured 83Kr T1 relaxation times. The longitudinal 83Kr relaxation times in the distal airways and the respiratory zones were independent of the lung inhalation volume, with T1 = 1.3 s and T1 = 1.0 s, depending only on the applied inhalation scheme. The obtained data were highly reproducible between different specimens. Further, the 83Kr T1 relaxation times in excised lungs were unaffected by the presence of up to 40% oxygen in the hp gas mixture. The results support the possible importance of 83Kr as a biomarker for evaluating lung function.

Suppression of laser phase noise in direct-detection optical OFDM transmission using phase-conjugated pilots

NASA Astrophysics Data System (ADS)

Zhang, Lu; Ming, Yi; Li, Jin

2017-11-01

Due to the unique phase noise (PN) characteristics in direct-detection optical OFDM (DDO-OFDM) systems, the design of PN compensator is considered as a difficult task. In this paper, a laser PN suppression scheme with low complexity for DDO-OFDM based on coherent superposition of data carrying subcarriers and their phase conjugates is proposed. Through theoretical derivation, the obvious PN suppression is observed. The effectiveness of this technique is demonstrated by simulation of a 4-QAM DDO-OFDM system over 1000 km transmission length at different laser line-width and subcarrier frequency spacing. The results show that the proposed scheme can significantly suppress both varied phase rotation term (PTR) and inter-carrier interference (ICI), and the laser line-width can be relaxed with up to 9 dB OSNR saving or even breakthrough of performance floor.

Optimal Sensor Allocation for Fault Detection and Isolation

NASA Technical Reports Server (NTRS)

Azam, Mohammad; Pattipati, Krishna; Patterson-Hine, Ann

2004-01-01

Automatic fault diagnostic schemes rely on various types of sensors (e.g., temperature, pressure, vibration, etc) to measure the system parameters. Efficacy of a diagnostic scheme is largely dependent on the amount and quality of information available from these sensors. The reliability of sensors, as well as the weight, volume, power, and cost constraints, often makes it impractical to monitor a large number of system parameters. An optimized sensor allocation that maximizes the fault diagnosibility, subject to specified weight, volume, power, and cost constraints is required. Use of optimal sensor allocation strategies during the design phase can ensure better diagnostics at a reduced cost for a system incorporating a high degree of built-in testing. In this paper, we propose an approach that employs multiple fault diagnosis (MFD) and optimization techniques for optimal sensor placement for fault detection and isolation (FDI) in complex systems. Keywords: sensor allocation, multiple fault diagnosis, Lagrangian relaxation, approximate belief revision, multidimensional knapsack problem.

Optical-spectrum-synthesizer design within an all-optical semiconductor gate to reduce waveform distortion induced by carrier-cooling relaxation at sub-Teraherz frequencies

NASA Astrophysics Data System (ADS)

Ueno, Yoshiyasu; Nakamoto, Ryouichi; Sakaguchi, Jun; Suzuki, Rei

2006-12-01

In frequency ranges above 200-300 GHz, the second slowest relaxation in the optical response (such as carrier-cooling relaxation having a time constant of 1-2 ps) of a semiconductor optical amplifier inside the conventional delayed-interference signal-wavelength converter (DISC) scheme is thought to start the distortion of all-optically gated waveforms. In this work, we design a digital optical-spectrum-synthesizer block that is part of the expanded DISC scheme. Our numerically calculated spectra, waveforms, and eye diagrams with assumed pseudorandom digital data pulses indicate that this synthesizer significantly removes strong distortion from the gated waveforms. A signal-to-noise ratio of 20 dB was obtained from our random-data eye diagram, providing proof of effectiveness in principle.

Comparison of Implicit Schemes for the Incompressible Navier-Stokes Equations

NASA Technical Reports Server (NTRS)

Rogers, Stuart E.

1995-01-01

For a computational flow simulation tool to be useful in a design environment, it must be very robust and efficient. To develop such a tool for incompressible flow applications, a number of different implicit schemes are compared for several two-dimensional flow problems in the current study. The schemes include Point-Jacobi relaxation, Gauss-Seidel line relaxation, incomplete lower-upper decomposition, and the generalized minimum residual method preconditioned with each of the three other schemes. The efficiency of the schemes is measured in terms of the computing time required to obtain a steady-state solution for the laminar flow over a backward-facing step, the flow over a NACA 4412 airfoil, and the flow over a three-element airfoil using overset grids. The flow solver used in the study is the INS2D code that solves the incompressible Navier-Stokes equations using the method of artificial compressibility and upwind differencing of the convective terms. The results show that the generalized minimum residual method preconditioned with the incomplete lower-upper factorization outperforms all other methods by at least a factor of 2.

Computational Fluid Dynamic Solutions of Optimized Heat Shields Designed for Earth Entry

DTIC Science & Technology

2010-01-01

domain ρ = Density (kg/m3) σ = Stefan Boltzmann constant τ = Shear stress tensor τT−V = T-V relaxation time τe−V = e-V relaxation time xi φ = Sweep angle...Vehicle DES = Differential evolutionary Scheme DOR = Design Optimization Tools DPLR = Data Parallel Line Relaxation GSLR = Gauss- Seidel Line... Stefan - Boltzmann constant. This model provides accurate heating predictions, especially for the non-ablating heat-shields explored in this work. Various

Suppression of Dyakonov-Perel Spin Relaxation in High-Mobility n-GaAs

NASA Astrophysics Data System (ADS)

Dzhioev, R. I.; Kavokin, K. V.; Korenev, V. L.; Lazarev, M. V.; Poletaev, N. K.; Zakharchenya, B. P.; Stinaff, E. A.; Gammon, D.; Bracker, A. S.; Ware, M. E.

2004-11-01

We report a large and unexpected suppression of the free electron spin-relaxation in lightly doped n-GaAs bulk crystals. The spin-relaxation rate shows a weak mobility dependence and saturates at a level 30 times less than that predicted by the Dyakonov-Perel theory. The dynamics of the spin-orbit field differs substantially from the usual scheme: although all the experimental data can be self-consistently interpreted as a precessional spin-relaxation induced by a random spin-orbit field, the correlation time of this random field, surprisingly, is much shorter than, and is independent of, the momentum relaxation time determined from transport measurements.

Suppression of Dyakonov-Perel spin relaxation in high-mobility n-GaAs.

PubMed

Dzhioev, R I; Kavokin, K V; Korenev, V L; Lazarev, M V; Poletaev, N K; Zakharchenya, B P; Stinaff, E A; Gammon, D; Bracker, A S; Ware, M E

2004-11-19

We report a large and unexpected suppression of the free electron spin-relaxation in lightly doped n-GaAs bulk crystals. The spin-relaxation rate shows a weak mobility dependence and saturates at a level 30 times less than that predicted by the Dyakonov-Perel theory. The dynamics of the spin-orbit field differs substantially from the usual scheme: although all the experimental data can be self-consistently interpreted as a precessional spin-relaxation induced by a random spin-orbit field, the correlation time of this random field, surprisingly, is much shorter than, and is independent of, the momentum relaxation time determined from transport measurements.

COMPARISON OF IMPLICIT SCHEMES TO SOLVE EQUATIONS OF RADIATION HYDRODYNAMICS WITH A FLUX-LIMITED DIFFUSION APPROXIMATION: NEWTON–RAPHSON, OPERATOR SPLITTING, AND LINEARIZATION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tetsu, Hiroyuki; Nakamoto, Taishi, E-mail: h.tetsu@geo.titech.ac.jp

Radiation is an important process of energy transport, a force, and a basis for synthetic observations, so radiation hydrodynamics (RHD) calculations have occupied an important place in astrophysics. However, although the progress in computational technology is remarkable, their high numerical cost is still a persistent problem. In this work, we compare the following schemes used to solve the nonlinear simultaneous equations of an RHD algorithm with the flux-limited diffusion approximation: the Newton–Raphson (NR) method, operator splitting, and linearization (LIN), from the perspective of the computational cost involved. For operator splitting, in addition to the traditional simple operator splitting (SOS) scheme,more » we examined the scheme developed by Douglas and Rachford (DROS). We solve three test problems (the thermal relaxation mode, the relaxation and the propagation of linear waves, and radiating shock) using these schemes and then compare their dependence on the time step size. As a result, we find the conditions of the time step size necessary for adopting each scheme. The LIN scheme is superior to other schemes if the ratio of radiation pressure to gas pressure is sufficiently low. On the other hand, DROS can be the most efficient scheme if the ratio is high. Although the NR scheme can be adopted independently of the regime, especially in a problem that involves optically thin regions, the convergence tends to be worse. In all cases, SOS is not practical.« less

Ultrafast energy relaxation in single light-harvesting complexes

DOE PAGES

Maly, Pavel; Gruber, J. Michael; Cogdell, Richard J.; ...

2016-02-22

Energy relaxation in light-harvesting complexes has been extensively studied by various ultrafast spectroscopic techniques, the fastest processes being in the sub–100-fs range. At the same time, much slower dynamics have been observed in individual complexes by single-molecule fluorescence spectroscopy (SMS). In this work, we use a pump–probe-type SMS technique to observe the ultrafast energy relaxation in single light-harvesting complexes LH2 of purple bacteria. After excitation at 800 nm, the measured relaxation time distribution of multiple complexes has a peak at 95 fs and is asymmetric, with a tail at slower relaxation times. When tuning the excitation wavelength, the distribution changesmore » in both its shape and position. The observed behavior agrees with what is to be expected from the LH2 excited states structure. As we show by a Redfield theory calculation of the relaxation times, the distribution shape corresponds to the expected effect of Gaussian disorder of the pigment transition energies. By repeatedly measuring few individual complexes for minutes, we find that complexes sample the relaxation time distribution on a timescale of seconds. Furthermore, by comparing the distribution from a single long-lived complex with the whole ensemble, we demonstrate that, regarding the relaxation times, the ensemble can be considered ergodic. Lastly, our findings thus agree with the commonly used notion of an ensemble of identical LH2 complexes experiencing slow random fluctuations.« less

Ultrafast energy relaxation in single light-harvesting complexes.

PubMed

Malý, Pavel; Gruber, J Michael; Cogdell, Richard J; Mančal, Tomáš; van Grondelle, Rienk

2016-03-15

Energy relaxation in light-harvesting complexes has been extensively studied by various ultrafast spectroscopic techniques, the fastest processes being in the sub-100-fs range. At the same time, much slower dynamics have been observed in individual complexes by single-molecule fluorescence spectroscopy (SMS). In this work, we use a pump-probe-type SMS technique to observe the ultrafast energy relaxation in single light-harvesting complexes LH2 of purple bacteria. After excitation at 800 nm, the measured relaxation time distribution of multiple complexes has a peak at 95 fs and is asymmetric, with a tail at slower relaxation times. When tuning the excitation wavelength, the distribution changes in both its shape and position. The observed behavior agrees with what is to be expected from the LH2 excited states structure. As we show by a Redfield theory calculation of the relaxation times, the distribution shape corresponds to the expected effect of Gaussian disorder of the pigment transition energies. By repeatedly measuring few individual complexes for minutes, we find that complexes sample the relaxation time distribution on a timescale of seconds. Furthermore, by comparing the distribution from a single long-lived complex with the whole ensemble, we demonstrate that, regarding the relaxation times, the ensemble can be considered ergodic. Our findings thus agree with the commonly used notion of an ensemble of identical LH2 complexes experiencing slow random fluctuations.

Ultrafast energy relaxation in single light-harvesting complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maly, Pavel; Gruber, J. Michael; Cogdell, Richard J.

Energy relaxation in light-harvesting complexes has been extensively studied by various ultrafast spectroscopic techniques, the fastest processes being in the sub–100-fs range. At the same time, much slower dynamics have been observed in individual complexes by single-molecule fluorescence spectroscopy (SMS). In this work, we use a pump–probe-type SMS technique to observe the ultrafast energy relaxation in single light-harvesting complexes LH2 of purple bacteria. After excitation at 800 nm, the measured relaxation time distribution of multiple complexes has a peak at 95 fs and is asymmetric, with a tail at slower relaxation times. When tuning the excitation wavelength, the distribution changesmore » in both its shape and position. The observed behavior agrees with what is to be expected from the LH2 excited states structure. As we show by a Redfield theory calculation of the relaxation times, the distribution shape corresponds to the expected effect of Gaussian disorder of the pigment transition energies. By repeatedly measuring few individual complexes for minutes, we find that complexes sample the relaxation time distribution on a timescale of seconds. Furthermore, by comparing the distribution from a single long-lived complex with the whole ensemble, we demonstrate that, regarding the relaxation times, the ensemble can be considered ergodic. Lastly, our findings thus agree with the commonly used notion of an ensemble of identical LH2 complexes experiencing slow random fluctuations.« less

Magnetic Resonance Fingerprinting with short relaxation intervals.

PubMed

Amthor, Thomas; Doneva, Mariya; Koken, Peter; Sommer, Karsten; Meineke, Jakob; Börnert, Peter

2017-09-01

The aim of this study was to investigate a technique for improving the performance of Magnetic Resonance Fingerprinting (MRF) in repetitive sampling schemes, in particular for 3D MRF acquisition, by shortening relaxation intervals between MRF pulse train repetitions. A calculation method for MRF dictionaries adapted to short relaxation intervals and non-relaxed initial spin states is presented, based on the concept of stationary fingerprints. The method is applicable to many different k-space sampling schemes in 2D and 3D. For accuracy analysis, T 1 and T 2 values of a phantom are determined by single-slice Cartesian MRF for different relaxation intervals and are compared with quantitative reference measurements. The relevance of slice profile effects is also investigated in this case. To further illustrate the capabilities of the method, an application to in-vivo spiral 3D MRF measurements is demonstrated. The proposed computation method enables accurate parameter estimation even for the shortest relaxation intervals, as investigated for different sampling patterns in 2D and 3D. In 2D Cartesian measurements, we achieved a scan acceleration of more than a factor of two, while maintaining acceptable accuracy: The largest T 1 values of a sample set deviated from their reference values by 0.3% (longest relaxation interval) and 2.4% (shortest relaxation interval). The largest T 2 values showed systematic deviations of up to 10% for all relaxation intervals, which is discussed. The influence of slice profile effects for multislice acquisition is shown to become increasingly relevant for short relaxation intervals. In 3D spiral measurements, a scan time reduction of 36% was achieved, maintaining the quality of in-vivo T1 and T2 maps. Reducing the relaxation interval between MRF sequence repetitions using stationary fingerprint dictionaries is a feasible method to improve the scan efficiency of MRF sequences. The method enables fast implementations of 3D spatially resolved MRF. Copyright © 2017 Elsevier Inc. All rights reserved.

Application of kinetic flux vector splitting scheme for solving multi-dimensional hydrodynamical models of semiconductor devices

NASA Astrophysics Data System (ADS)

Nisar, Ubaid Ahmed; Ashraf, Waqas; Qamar, Shamsul

In this article, one and two-dimensional hydrodynamical models of semiconductor devices are numerically investigated. The models treat the propagation of electrons in a semiconductor device as the flow of a charged compressible fluid. It plays an important role in predicting the behavior of electron flow in semiconductor devices. Mathematically, the governing equations form a convection-diffusion type system with a right hand side describing the relaxation effects and interaction with a self consistent electric field. The proposed numerical scheme is a splitting scheme based on the kinetic flux-vector splitting (KFVS) method for the hyperbolic step, and a semi-implicit Runge-Kutta method for the relaxation step. The KFVS method is based on the direct splitting of macroscopic flux functions of the system on the cell interfaces. The second order accuracy of the scheme is achieved by using MUSCL-type initial reconstruction and Runge-Kutta time stepping method. Several case studies are considered. For validation, the results of current scheme are compared with those obtained from the splitting scheme based on the NT central scheme. The effects of various parameters such as low field mobility, device length, lattice temperature and voltage are analyzed. The accuracy, efficiency and simplicity of the proposed KFVS scheme validates its generic applicability to the given model equations. A two dimensional simulation is also performed by KFVS method for a MESFET device, producing results in good agreement with those obtained by NT-central scheme.

A theoretical study of the relaxation of a phenyl group chemisorbed to an RDX freestanding thin film

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pereverzev, Andrey, E-mail: pereverzeva@missouri.edu; Sewell, Thomas D., E-mail: sewellt@missouri.edu

Energy relaxation from an excited phenyl group chemisorbed to the surface of a crystalline thin film of α-1,3,5-trinitro-1,3,5-triazacyclohexane (α-RDX) at 298 K and 1 atm is simulated using molecular dynamics. Two schemes are used to excite the phenyl group. In the first scheme, the excitation energy is added instantaneously as kinetic energy by rescaling momenta of the 11 atoms in the phenyl group. In the second scheme, the phenyl group is equilibrated at a higher temperature in the presence of static RDX geometries representative of the 298 K thin film. An analytical model based on ballistic phonon transport that requiresmore » only the harmonic part of the total Hamiltonian and includes no adjustable parameters is shown to predict, essentially quantitatively, the short-time dynamics of the kinetic energy relaxation (∼200 fs). The dynamics of the phenyl group for times longer than about 6 ps follows exponential decay and agrees qualitatively with the dynamics described by a master equation. Long-time heat propagation within the bulk of the crystal film is consistent with the heat equation.« less

Comment on "An improved gray Lattice Boltzmann model for simulating fluid flow in multi-scale porous media": Intrinsic links between LBE Brinkman schemes

NASA Astrophysics Data System (ADS)

Ginzburg, Irina

2016-02-01

In this Comment on the recent work (Zhu and Ma, 2013) [11] by Zhu and Ma (ZM) we first show that all three local gray Lattice Boltzmann (GLB) schemes in the form (Zhu and Ma, 2013) [11]: GS (Chen and Zhu, 2008; Gao and Sharma, 1994) [1,4], WBS (Walsh et al., 2009) [12] and ZM, fail to get constant Darcy's velocity in series of porous blocks. This inconsistency is because of their incorrect definition of the macroscopic velocity in the presence of the heterogeneous momentum exchange, while the original WBS model (Walsh et al., 2009) [12] does this properly. We improve the GS and ZM schemes for this and other related deficiencies. Second, we show that the ;discontinuous velocity; they recover on the stratified interfaces with their WBS scheme is inherent, in different degrees, to all LBE Brinkman schemes, including ZM scheme. None of them guarantees the stress and the velocity continuity by their implicit interface conditions, even in the frame of the two-relaxation-times (TRT) collision operator where these two properties are assured in stratified Stokes flow, Ginzburg (2007) [5]. Third, the GLB schemes are presented in work (Zhu and Ma, 2013) [11] as the alternative ones to direct, Brinkman-force based (BF) schemes (Freed, 1998; Nie and Martys, 2007) [3,8]. Yet, we show that the BF-TRT scheme (Ginzburg, 2008) [6] gets the solutions of any of the improved GLB schemes for specific, viscosity-dependent choice of its one or two local relaxation rates. This provides the principal difference between the GLB and BF: while the BF may respect the linearity of the Stokes-Brinkman equation rigorously, the GLB-TRT cannot, unless it reduces to the BF via the inverse transform of the relaxation rates. Furthermore, we show that, in limited parameter space, ;gray; schemes may run one another. From the practical point of view, permeability values obtained with the GLB are viscosity-dependent, unlike with the BF. Finally, the GLB shares with the BF a so-called anisotropy (Ginzburg, 2008; Nie and Martys, 2007) [6,8], that is, flow-direction-dependency in their effective viscosity corrections, related to the discretized spatial variation of the resistance forcing.

Connecting nitrogenase intermediates with the kinetic scheme for N2 reduction by a relaxation protocol and identification of the N2 binding state

PubMed Central

Lukoyanov, Dmitriy; Barney, Brett M.; Dean, Dennis R.; Seefeldt, Lance C.; Hoffman, Brian M.

2007-01-01

A major obstacle to understanding the reduction of N2 to NH3 by nitrogenase has been the impossibility of synchronizing electron delivery to the MoFe protein for generation of specific enzymatic intermediates. When an intermediate is trapped without synchronous electron delivery, the number of electrons, n, it has accumulated is unknown. Consequently, the intermediate is untethered from kinetic schemes for reduction, which are indexed by n. We show that a trapped intermediate itself provides a “synchronously prepared” initial state, and its relaxation to the resting state at 253 K, conditions that prevent electron delivery to MoFe protein, can be analyzed to reveal n and the nature of the relaxation reactions. The approach is applied to the “H+/H− intermediate” (A) that appears during turnover both in the presence and absence of N2 substrate. A exhibits an S = ½ EPR signal from the active-site iron–molybdenum cofactor (FeMo-co) to which are bound at least two hydrides/protons. A undergoes two-step relaxation to the resting state (C): A → B → C, where B has an S = 3/2 FeMo-co. Both steps show large solvent kinetic isotope effects: KIE ≈ 3–4 (85% D2O). In the context of the Lowe–Thorneley kinetic scheme for N2 reduction, these results provide powerful evidence that H2 is formed in both relaxation steps, that A is the catalytically central state that is activated for N2 binding by the accumulation of n = 4 electrons, and that B has accumulated n = 2 electrons. PMID:17251348

Effective Fragment Potential Method for H-Bonding: How To Obtain Parameters for Nonrigid Fragments.

PubMed

Dubinets, Nikita; Slipchenko, Lyudmila V

2017-07-20

Accuracy of the effective fragment potential (EFP) method was explored for describing intermolecular interaction energies in three dimers with strong H-bonded interactions, formic acid, formamide, and formamidine dimers, which are a part of HBC6 database of noncovalent interactions. Monomer geometries in these dimers change significantly as a function of intermonomer separation. Several EFP schemes were considered, in which fragment parameters were prepared for a fragment in its gas-phase geometry or recomputed for each unique fragment geometry. Additionally, a scheme in which gas-phase fragment parameters are shifted according to relaxed fragment geometries is introduced and tested. EFP data are compared against the coupled cluster with single, double, and perturbative triple excitations (CCSD(T)) method in a complete basis set (CBS) and the symmetry adapted perturbation theory (SAPT). All considered EFP schemes provide a good agreement with CCSD(T)/CBS for binding energies at equilibrium separations, with discrepancies not exceeding 2 kcal/mol. However, only the schemes that utilize relaxed fragment geometries remain qualitatively correct at shorter than equilibrium intermolecular distances. The EFP scheme with shifted parameters behaves quantitatively similar to the scheme in which parameters are recomputed for each monomer geometry and thus is recommended as a computationally efficient approach for large-scale EFP simulations of flexible systems.

Vibrational relaxation of I2 in complexing solvents: The role of solvent-solute attractive forces

NASA Astrophysics Data System (ADS)

Shiang, Joseph J.; Liu, Hongjun; Sension, Roseanne J.

1998-12-01

Femtosecond transient absorption studies of I2-arene complexes, with arene=hexamethylbenzene (HMB), mesitylene (MST), or m-xylene (mX), are used to investigate the effect of solvent-solute attractive forces upon the rate of vibrational relaxation in solution. Comparison of measurements on I2-MST complexes in neat mesitylene and I2-MST complexes diluted in carbontetrachloride demonstrate that binary solvent-solute attractive forces control the rate of vibrational relaxation in this prototypical model of diatomic vibrational relaxation. The data obtained for different arenes demonstrate that the rate of I2 relaxation increases with the magnitude of the I2-arene attractive interaction. I2-HMB relaxes much faster than I2 in MST or mX. The results of these experiments are discussed in terms of both isolated binary collision and instantaneous normal mode models for vibrational relaxation.

Numerical Solution of Dyson Brownian Motion and a Sampling Scheme for Invariant Matrix Ensembles

NASA Astrophysics Data System (ADS)

Li, Xingjie Helen; Menon, Govind

2013-12-01

The Dyson Brownian Motion (DBM) describes the stochastic evolution of N points on the line driven by an applied potential, a Coulombic repulsion and identical, independent Brownian forcing at each point. We use an explicit tamed Euler scheme to numerically solve the Dyson Brownian motion and sample the equilibrium measure for non-quadratic potentials. The Coulomb repulsion is too singular for the SDE to satisfy the hypotheses of rigorous convergence proofs for tamed Euler schemes (Hutzenthaler et al. in Ann. Appl. Probab. 22(4):1611-1641, 2012). Nevertheless, in practice the scheme is observed to be stable for time steps of O(1/ N 2) and to relax exponentially fast to the equilibrium measure with a rate constant of O(1) independent of N. Further, this convergence rate appears to improve with N in accordance with O(1/ N) relaxation of local statistics of the Dyson Brownian motion. This allows us to use the Dyson Brownian motion to sample N× N Hermitian matrices from the invariant ensembles. The computational cost of generating M independent samples is O( MN 4) with a naive scheme, and O( MN 3log N) when a fast multipole method is used to evaluate the Coulomb interaction.

Lattice Boltzmann simulations of immiscible displacement process with large viscosity ratios

NASA Astrophysics Data System (ADS)

Rao, Parthib; Schaefer, Laura

2017-11-01

Immiscible displacement is a key physical mechanism involved in enhanced oil recovery and carbon sequestration processes. This multiphase flow phenomenon involves a complex interplay of viscous, capillary, inertial and wettability effects. The lattice Boltzmann (LB) method is an accurate and efficient technique for modeling and simulating multiphase/multicomponent flows especially in complex flow configurations and media. In this presentation we present numerical simulation results of displacement process in thin long channels. The results are based on a new psuedo-potential multicomponent LB model with multiple relaxation time collision (MRT) model and explicit forcing scheme. We demonstrate that the proposed model is capable of accurately simulating the displacement process involving fluids with a wider range of viscosity ratios (>100) and which also leads to viscosity-independent interfacial tension and reduction of some important numerical artifacts.

Large Scale Skill in Regional Climate Modeling and the Lateral Boundary Condition Scheme

NASA Astrophysics Data System (ADS)

Veljović, K.; Rajković, B.; Mesinger, F.

2009-04-01

Several points are made concerning the somewhat controversial issue of regional climate modeling: should a regional climate model (RCM) be expected to maintain the large scale skill of the driver global model that is supplying its lateral boundary condition (LBC)? Given that this is normally desired, is it able to do so without help via the fairly popular large scale nudging? Specifically, without such nudging, will the RCM kinetic energy necessarily decrease with time compared to that of the driver model or analysis data as suggested by a study using the Regional Atmospheric Modeling System (RAMS)? Finally, can the lateral boundary condition scheme make a difference: is the almost universally used but somewhat costly relaxation scheme necessary for a desirable RCM performance? Experiments are made to explore these questions running the Eta model in two versions differing in the lateral boundary scheme used. One of these schemes is the traditional relaxation scheme, and the other the Eta model scheme in which information is used at the outermost boundary only, and not all variables are prescribed at the outflow boundary. Forecast lateral boundary conditions are used, and results are verified against the analyses. Thus, skill of the two RCM forecasts can be and is compared not only against each other but also against that of the driver global forecast. A novel verification method is used in the manner of customary precipitation verification in that forecast spatial wind speed distribution is verified against analyses by calculating bias adjusted equitable threat scores and bias scores for wind speeds greater than chosen wind speed thresholds. In this way, focusing on a high wind speed value in the upper troposphere, verification of large scale features we suggest can be done in a manner that may be more physically meaningful than verifications via spectral decomposition that are a standard RCM verification method. The results we have at this point are somewhat limited in view of the integrations having being done only for 10-day forecasts. Even so, one should note that they are among very few done using forecast as opposed to reanalysis or analysis global driving data. Our results suggest that (1) running the Eta as an RCM no significant loss of large-scale kinetic energy with time seems to be taking place; (2) no disadvantage from using the Eta LBC scheme compared to the relaxation scheme is seen, while enjoying the advantage of the scheme being significantly less demanding than the relaxation given that it needs driver model fields at the outermost domain boundary only; and (3) the Eta RCM skill in forecasting large scales, with no large scale nudging, seems to be just about the same as that of the driver model, or, in the terminology of Castro et al., the Eta RCM does not lose "value of the large scale" which exists in the larger global analyses used for the initial condition and for verification.

Truncation effect on Taylor-Aris dispersion in lattice Boltzmann schemes: Accuracy towards stability

NASA Astrophysics Data System (ADS)

Ginzburg, Irina; Roux, Laetitia

2015-10-01

The Taylor dispersion in parabolic velocity field provides a well-known benchmark for advection-diffusion (ADE) schemes and serves as a first step towards accurate modeling of the high-order non-Gaussian effects in heterogeneous flow. While applying the Lattice Boltzmann ADE two-relaxation-times (TRT) scheme for a transport with given Péclet number (Pe) one should select six free-tunable parameters, namely, (i) molecular-diffusion-scale, equilibrium parameter; (ii) three families of equilibrium weights, assigned to the terms of mass, velocity and numerical-diffusion-correction, and (iii) two relaxation rates. We analytically and numerically investigate the respective roles of all these degrees of freedom in the accuracy and stability in the evolution of a Gaussian plume. For this purpose, the third- and fourth-order transient multi-dimensional analysis of the recurrence equations of the TRT ADE scheme is extended for a spatially-variable velocity field. The key point is in the coupling of the truncation and Taylor dispersion analysis which allows us to identify the second-order numerical correction δkT to Taylor dispersivity coefficient kT. The procedure is exemplified for a straight Poiseuille flow where δkT is given in a closed analytical form in equilibrium and relaxation parameter spaces. The predicted longitudinal dispersivity is in excellent agreement with the numerical experiments over a wide parameter range. In relatively small Pe-range, the relative dispersion error increases with Péclet number. This deficiency reduces in the intermediate and high Pe-range where it becomes Pe-independent and velocity-amplitude independent. Eliminating δkT by a proper parameter choice and employing specular reflection for zero flux condition on solid boundaries, the d2Q9 TRT ADE scheme may reproduce the Taylor-Aris result quasi-exactly, from very coarse to fine grids, and from very small to arbitrarily high Péclet numbers. Since free-tunable product of two eigenfunctions also controls stability of the model, the validity of the analytically established von Neumann stability diagram is examined in Poiseuille profile. The simplest coordinate-stencil subclass, which is the d2Q5 TRT bounce-back scheme, demonstrates the best performance and achieves the maximum accuracy for most stable relaxation parameters.

Application of multi-grid methods for solving the Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Demuren, A. O.

1989-01-01

The application of a class of multi-grid methods to the solution of the Navier-Stokes equations for two-dimensional laminar flow problems is discussed. The methods consist of combining the full approximation scheme-full multi-grid technique (FAS-FMG) with point-, line-, or plane-relaxation routines for solving the Navier-Stokes equations in primitive variables. The performance of the multi-grid methods is compared to that of several single-grid methods. The results show that much faster convergence can be procured through the use of the multi-grid approach than through the various suggestions for improving single-grid methods. The importance of the choice of relaxation scheme for the multi-grid method is illustrated.

Application of multi-grid methods for solving the Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Demuren, A. O.

1989-01-01

This paper presents the application of a class of multi-grid methods to the solution of the Navier-Stokes equations for two-dimensional laminar flow problems. The methods consists of combining the full approximation scheme-full multi-grid technique (FAS-FMG) with point-, line- or plane-relaxation routines for solving the Navier-Stokes equations in primitive variables. The performance of the multi-grid methods is compared to those of several single-grid methods. The results show that much faster convergence can be procured through the use of the multi-grid approach than through the various suggestions for improving single-grid methods. The importance of the choice of relaxation scheme for the multi-grid method is illustrated.

A Three-Dimensional Variational Data Assimilation Scheme for the Regional Ocean Modeling System: Implementation and Basic Experiments

NASA Technical Reports Server (NTRS)

Li, Zhijin; Chao, Yi; McWilliams, James C.; Ide, Kayo

2008-01-01

A three-dimensional variational data assimilation scheme for the Regional Ocean Modeling System (ROMS), named ROMS3DVAR, has been described in the work of Li et al. (2008). In this paper, ROMS3DVAR is applied to the central California coastal region, an area characterized by inhomogeneity and anisotropy, as well as by dynamically unbalanced flows. A method for estimating the model error variances from limited observations is presented, and the construction of the inhomogeneous and anisotropic error correlations based on the Kronecker product is demonstrated. A set of single observation experiments illustrates the inhomogeneous and anisotropic error correlations and weak dynamic constraints used. Results are presented from the assimilation of data gathered during the Autonomous Ocean Sampling Network (AOSN) experiment during August 2003. The results show that ROMS3DVAR is capable of reproducing complex flows associated with upwelling and relaxation, as well as the rapid transitions between them. Some difficulties encountered during the experiment are also discussed.

Computation of incompressible viscous flows through artificial heart devices with moving boundaries

NASA Technical Reports Server (NTRS)

Kiris, Cetin; Rogers, Stuart; Kwak, Dochan; Chang, I.-DEE

1991-01-01

The extension of computational fluid dynamics techniques to artificial heart flow simulations is illustrated. Unsteady incompressible Navier-Stokes equations written in 3-D generalized curvilinear coordinates are solved iteratively at each physical time step until the incompressibility condition is satisfied. The solution method is based on the pseudo compressibility approach and uses an implicit upwind differencing scheme together with the Gauss-Seidel line relaxation method. The efficiency and robustness of the time accurate formulation of the algorithm are tested by computing the flow through model geometries. A channel flow with a moving indentation is computed and validated with experimental measurements and other numerical solutions. In order to handle the geometric complexity and the moving boundary problems, a zonal method and an overlapping grid embedding scheme are used, respectively. Steady state solutions for the flow through a tilting disk heart valve was compared against experimental measurements. Good agreement was obtained. The flow computation during the valve opening and closing is carried out to illustrate the moving boundary capability.

Si1-yGey or Ge1-zSnz Source/Drain Stressors on Strained Si1-xGex-Channel P-Type Field-Effect Transistors: A Technology Computer-Aided Design Study

NASA Astrophysics Data System (ADS)

Eneman, Geert; De Keersgieter, An; Witters, Liesbeth; Mitard, Jerome; Vincent, Benjamin; Hikavyy, Andriy; Loo, Roger; Horiguchi, Naoto; Collaert, Nadine; Thean, Aaron

2013-04-01

The interaction between two stress techniques, strain-relaxed buffers (SRBs) and epitaxial source/drain stressors, is studied on short, Si1-xGex- and Ge-channel planar transistors. This work focuses on the longitudinal channel stress generated by these two techniques. Unlike for unstrained silicon-channel transistors, for strained channels on top of a strain-relaxed buffer a source/drain stressor without recess generates similar longitudinal channel stress than source/drain stressors with a deep recess. The least efficient stress transfer is obtained for source/drain stressors with a small recess that removes only the strained channel, not the substrate underneath. These trends are explained by a trade-off between elastic relaxation of the strained-channel during source/drain recess and the increased stress generation of thicker source/drain stressors. For Ge-channel pFETs, GeSn source/drains and Si1-xGex strain-relaxed buffers are efficient stressors for mobility enhancement. The former is more efficient for gate-last schemes than for gate-first, while the stress generated by the SRB is found to be independent of the gate-scheme.

Textbook Multigrid Efficiency for Leading Edge Stagnation

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.; Mineck, Raymond E.

2004-01-01

A multigrid solver is defined as having textbook multigrid efficiency (TME) if the solutions to the governing system of equations are attained in a computational work which is a small (less than 10) multiple of the operation count in evaluating the discrete residuals. TME in solving the incompressible inviscid fluid equations is demonstrated for leading-edge stagnation flows. The contributions of this paper include (1) a special formulation of the boundary conditions near stagnation allowing convergence of the Newton iterations on coarse grids, (2) the boundary relaxation technique to facilitate relaxation and residual restriction near the boundaries, (3) a modified relaxation scheme to prevent initial error amplification, and (4) new general analysis techniques for multigrid solvers. Convergence of algebraic errors below the level of discretization errors is attained by a full multigrid (FMG) solver with one full approximation scheme (FAS) cycle per grid. Asymptotic convergence rates of the FAS cycles for the full system of flow equations are very fast, approaching those for scalar elliptic equations.

Textbook Multigrid Efficiency for Leading Edge Stagnation

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.; Mineck, Raymond E.

2004-01-01

A multigrid solver is defined as having textbook multigrid efficiency (TME) if the solutions to the governing system of equations are attained in a computational work which is a small (less than 10) multiple of the operation count in evaluating the discrete residuals. TME in solving the incompressible inviscid fluid equations is demonstrated for leading- edge stagnation flows. The contributions of this paper include (1) a special formulation of the boundary conditions near stagnation allowing convergence of the Newton iterations on coarse grids, (2) the boundary relaxation technique to facilitate relaxation and residual restriction near the boundaries, (3) a modified relaxation scheme to prevent initial error amplification, and (4) new general analysis techniques for multigrid solvers. Convergence of algebraic errors below the level of discretization errors is attained by a full multigrid (FMG) solver with one full approximation scheme (F.4S) cycle per grid. Asymptotic convergence rates of the F.4S cycles for the full system of flow equations are very fast, approaching those for scalar elliptic equations.

A fast quadrature-based numerical method for the continuous spectrum biphasic poroviscoelastic model of articular cartilage.

PubMed

Stuebner, Michael; Haider, Mansoor A

2010-06-18

A new and efficient method for numerical solution of the continuous spectrum biphasic poroviscoelastic (BPVE) model of articular cartilage is presented. Development of the method is based on a composite Gauss-Legendre quadrature approximation of the continuous spectrum relaxation function that leads to an exponential series representation. The separability property of the exponential terms in the series is exploited to develop a numerical scheme that can be reduced to an update rule requiring retention of the strain history at only the previous time step. The cost of the resulting temporal discretization scheme is O(N) for N time steps. Application and calibration of the method is illustrated in the context of a finite difference solution of the one-dimensional confined compression BPVE stress-relaxation problem. Accuracy of the numerical method is demonstrated by comparison to a theoretical Laplace transform solution for a range of viscoelastic relaxation times that are representative of articular cartilage. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

Transient NOE enhancement in solid-state MAS NMR of mobile systems

NASA Astrophysics Data System (ADS)

Cui, Jiangyu; Li, Jun; Peng, Xinhua; Fu, Riqiang

2017-11-01

It has been known that the heteronuclear cross-relaxation affects the dilute S spin magnetization along the longitudinal direction, causing an overshoot phenomenon for those mobile systems in spin-lattice relaxation rate measurements. Here, we analyze the Solomon equations for an I-S system and derive the transient cross relaxation effect as to when an overshoot phenomenon would take place and what the maximum enhancement could be at the time of the overshoot. In order to utilize such a transient nuclear Overhauser effect (NOE), we first time apply it to dynamic solid samples by inverting the 1H magnetization prior to the excitation of the S spin. It is found that the overshoot depends on the ratio of the I and S spin-lattice relaxation rates, i.e. RSS /RII . When RSS /RII ≫ 1 , the maximum enhancement factor for transient NOE could be larger than that obtained in steady-state NOE experiments. Furthermore, transient NOE appears to be more efficient in terms of sensitivity enhancement of dilute spins in solid-state NMR of mobile systems than the traditional cross polarization scheme whose efficiency is greatly compromised by molecular mobility. A sample of natural abundance L-isoleucine amino acid, in which the spin-lattice relaxation rates for the four methyl carbons are different, has been used to demonstrate sensitivity enhancement factors under various experimental schemes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bogdanov, Nikolay A.; Bisogni, Valentina; Kraus, Roberto

In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here, we set up an ab initio computational scheme that explicitly accounts for such physics in the calculation of x-ray absorption and resonant inelastic x-ray scattering spectra. Good agreement is found with experimental transition-metal L-edge data for the strongly correlated d 9 cuprate Li 2CuO 2, for which we also determine the absolute scattering intensities. The newly developed methodology opens the way for the investigation of even more complex d n electronicmore » structures of group VI B to VIII B correlated oxide compounds.« less

Design of algorithms for a dispersive hyperbolic problem

NASA Technical Reports Server (NTRS)

Roe, Philip L.; Arora, Mohit

1991-01-01

In order to develop numerical schemes for stiff problems, a model of relaxing heat flow is studied. To isolate those errors unavoidably associated with discretization, a method of characteristics is developed, containing three free parameters depending on the stiffness ratio. It is shown that such 'decoupled' schemes do not take into account the interaction between the wave families, and hence result in incorrect wavespeeds. Schemes can differ by up to two orders of magnitude in their rms errors, even while maintaining second-order accuracy. 'Coupled' schemes which account for the interactions are developed to obtain two additional free parameters. Numerical results are given for several decoupled and coupled schemes.

Frequency, field, and temperature dependence of the AC penetration depth of a GdBa 2Cu 3O 7-δ film in the mixed state

NASA Astrophysics Data System (ADS)

Zeisberger, M.; Klupsch, Th.; Michalke, W.

1995-02-01

We report on a systematic mutual induction measurement of the complex AC penetration depth λ of a sputtered high-quality GdBa 2Cu 3O 7-δ film in the mixed state by a very small coil system arranged near the sample surface. The complex penetration depth λ( B, T, ω) for DC inductions B ⩽ 0.65 T (perpendicular to the film), for temperatures 36 K ⩽ T ⩽ 81 K, and for frequencies 1 kHz ⩽ ω/2 π ⩽ 500 kHz was determined from the measured signal by a novel inversion scheme. The results are consistent with theoretical predictions based upon single vortex pinning. The Labusch parameter α, the flux creep relaxation time τ, as well as the effective activation energy U are simulateneously determined.

Optical imaging of localized chemical events using programmable diamond quantum nanosensors

NASA Astrophysics Data System (ADS)

Rendler, Torsten; Neburkova, Jitka; Zemek, Ondrej; Kotek, Jan; Zappe, Andrea; Chu, Zhiqin; Cigler, Petr; Wrachtrup, Jörg

2017-03-01

Development of multifunctional nanoscale sensors working under physiological conditions enables monitoring of intracellular processes that are important for various biological and medical applications. By attaching paramagnetic gadolinium complexes to nanodiamonds (NDs) with nitrogen-vacancy (NV) centres through surface engineering, we developed a hybrid nanoscale sensor that can be adjusted to directly monitor physiological species through a proposed sensing scheme based on NV spin relaxometry. We adopt a single-step method to measure spin relaxation rates enabling time-dependent measurements on changes in pH or redox potential at a submicrometre-length scale in a microfluidic channel that mimics cellular environments. Our experimental data are reproduced by numerical simulations of the NV spin interaction with gadolinium complexes covering the NDs. Considering the versatile engineering options provided by polymer chemistry, the underlying mechanism can be expanded to detect a variety of physiologically relevant species and variables.

A multidimensional unified gas-kinetic scheme for radiative transfer equations on unstructured mesh

NASA Astrophysics Data System (ADS)

Sun, Wenjun; Jiang, Song; Xu, Kun

2017-12-01

In order to extend the unified gas kinetic scheme (UGKS) to solve radiative transfer equations in a complex geometry, a multidimensional asymptotic preserving implicit method on unstructured mesh is constructed in this paper. With an implicit formulation, the CFL condition for the determination of the time step in UGKS can be much relaxed, and a large time step is used in simulations. Differently from previous direction-by-direction UGKS on orthogonal structured mesh, on unstructured mesh the interface flux transport takes into account multi-dimensional effect, where gradients of radiation intensity and material temperature in both normal and tangential directions of a cell interface are included in the flux evaluation. The multiple scale nature makes the UGKS be able to capture the solutions in both optically thin and thick regions seamlessly. In the optically thick region the condition of cell size being less than photon's mean free path is fully removed, and the UGKS recovers a solver for diffusion equation in such a limit on unstructured mesh. For a distorted quadrilateral mesh, the UGKS goes to a nine-point scheme for the diffusion equation, and it naturally reduces to the standard five-point scheme for a orthogonal quadrilateral mesh. Numerical computations covering a wide range of transport regimes on unstructured and distorted quadrilateral meshes will be presented to validate the current approach.

Curvilinear Immersed Boundary Method for Simulating Fluid Structure Interaction with Complex 3D Rigid Bodies

PubMed Central

Borazjani, Iman; Ge, Liang; Sotiropoulos, Fotis

2010-01-01

The sharp-interface CURVIB approach of Ge and Sotiropoulos [L. Ge, F. Sotiropoulos, A Numerical Method for Solving the 3D Unsteady Incompressible Navier-Stokes Equations in Curvilinear Domains with Complex Immersed Boundaries, Journal of Computational Physics 225 (2007) 1782–1809] is extended to simulate fluid structure interaction (FSI) problems involving complex 3D rigid bodies undergoing large structural displacements. The FSI solver adopts the partitioned FSI solution approach and both loose and strong coupling strategies are implemented. The interfaces between immersed bodies and the fluid are discretized with a Lagrangian grid and tracked with an explicit front-tracking approach. An efficient ray-tracing algorithm is developed to quickly identify the relationship between the background grid and the moving bodies. Numerical experiments are carried out for two FSI problems: vortex induced vibration of elastically mounted cylinders and flow through a bileaflet mechanical heart valve at physiologic conditions. For both cases the computed results are in excellent agreement with benchmark simulations and experimental measurements. The numerical experiments suggest that both the properties of the structure (mass, geometry) and the local flow conditions can play an important role in determining the stability of the FSI algorithm. Under certain conditions unconditionally unstable iteration schemes result even when strong coupling FSI is employed. For such cases, however, combining the strong-coupling iteration with under-relaxation in conjunction with the Aitken’s acceleration technique is shown to effectively resolve the stability problems. A theoretical analysis is presented to explain the findings of the numerical experiments. It is shown that the ratio of the added mass to the mass of the structure as well as the sign of the local time rate of change of the force or moment imparted on the structure by the fluid determine the stability and convergence of the FSI algorithm. The stabilizing role of under-relaxation is also clarified and an upper bound of the required for stability under-relaxation coefficient is derived. PMID:20981246

Magnetic relaxation pathways in lanthanide single-molecule magnets.

PubMed

Blagg, Robin J; Ungur, Liviu; Tuna, Floriana; Speak, James; Comar, Priyanka; Collison, David; Wernsdorfer, Wolfgang; McInnes, Eric J L; Chibotaru, Liviu F; Winpenny, Richard E P

2013-08-01

Single-molecule magnets are compounds that exhibit magnetic bistability caused by an energy barrier for the reversal of magnetization (relaxation). Lanthanide compounds are proving promising as single-molecule magnets: recent studies show that terbium phthalocyanine complexes possess large energy barriers, and dysprosium and terbium complexes bridged by an N2(3-) radical ligand exhibit magnetic hysteresis up to 13 K. Magnetic relaxation is typically controlled by single-ion factors rather than magnetic exchange (whether one or more 4f ions are present) and proceeds through thermal relaxation of the lowest excited states. Here we report polylanthanide alkoxide cage complexes, and their doped diamagnetic yttrium analogues, in which competing relaxation pathways are observed and relaxation through the first excited state can be quenched. This leads to energy barriers for relaxation of magnetization that exceed 800 K. We investigated the factors at the lanthanide sites that govern this behaviour.

A spectral nudging method for the ACCESS1.3 atmospheric model

NASA Astrophysics Data System (ADS)

Uhe, P.; Thatcher, M.

2015-06-01

A convolution-based method of spectral nudging of atmospheric fields is developed in the Australian Community Climate and Earth Systems Simulator (ACCESS) version 1.3 which uses the UK Met Office Unified Model version 7.3 as its atmospheric component. The use of convolutions allow for flexibility in application to different atmospheric grids. An approximation using one-dimensional convolutions is applied, improving the time taken by the nudging scheme by 10-30 times compared with a version using a two-dimensional convolution, without measurably degrading its performance. Care needs to be taken in the order of the convolutions and the frequency of nudging to obtain the best outcome. The spectral nudging scheme is benchmarked against a Newtonian relaxation method, nudging winds and air temperature towards ERA-Interim reanalyses. We find that the convolution approach can produce results that are competitive with Newtonian relaxation in both the effectiveness and efficiency of the scheme, while giving the added flexibility of choosing which length scales to nudge.

A spectral nudging method for the ACCESS1.3 atmospheric model

NASA Astrophysics Data System (ADS)

Uhe, P.; Thatcher, M.

2014-10-01

A convolution based method of spectral nudging of atmospheric fields is developed in the Australian Community Climate and Earth Systems Simulator (ACCESS) version 1.3 which uses the UK Met Office Unified Model version 7.3 as its atmospheric component. The use of convolutions allow flexibility in application to different atmospheric grids. An approximation using one-dimensional convolutions is applied, improving the time taken by the nudging scheme by 10 to 30 times compared with a version using a two-dimensional convolution, without measurably degrading its performance. Care needs to be taken in the order of the convolutions and the frequency of nudging to obtain the best outcome. The spectral nudging scheme is benchmarked against a Newtonian relaxation method, nudging winds and air temperature towards ERA-Interim reanalyses. We find that the convolution approach can produce results that are competitive with Newtonian relaxation in both the effectiveness and efficiency of the scheme, while giving the added flexibility of choosing which length scales to nudge.

Efficient parallel implicit methods for rotary-wing aerodynamics calculations

NASA Astrophysics Data System (ADS)

Wissink, Andrew M.

Euler/Navier-Stokes Computational Fluid Dynamics (CFD) methods are commonly used for prediction of the aerodynamics and aeroacoustics of modern rotary-wing aircraft. However, their widespread application to large complex problems is limited lack of adequate computing power. Parallel processing offers the potential for dramatic increases in computing power, but most conventional implicit solution methods are inefficient in parallel and new techniques must be adopted to realize its potential. This work proposes alternative implicit schemes for Euler/Navier-Stokes rotary-wing calculations which are robust and efficient in parallel. The first part of this work proposes an efficient parallelizable modification of the Lower Upper-Symmetric Gauss Seidel (LU-SGS) implicit operator used in the well-known Transonic Unsteady Rotor Navier Stokes (TURNS) code. The new hybrid LU-SGS scheme couples a point-relaxation approach of the Data Parallel-Lower Upper Relaxation (DP-LUR) algorithm for inter-processor communication with the Symmetric Gauss Seidel algorithm of LU-SGS for on-processor computations. With the modified operator, TURNS is implemented in parallel using Message Passing Interface (MPI) for communication. Numerical performance and parallel efficiency are evaluated on the IBM SP2 and Thinking Machines CM-5 multi-processors for a variety of steady-state and unsteady test cases. The hybrid LU-SGS scheme maintains the numerical performance of the original LU-SGS algorithm in all cases and shows a good degree of parallel efficiency. It experiences a higher degree of robustness than DP-LUR for third-order upwind solutions. The second part of this work examines use of Krylov subspace iterative solvers for the nonlinear CFD solutions. The hybrid LU-SGS scheme is used as a parallelizable preconditioner. Two iterative methods are tested, Generalized Minimum Residual (GMRES) and Orthogonal s-Step Generalized Conjugate Residual (OSGCR). The Newton method demonstrates good parallel performance on the IBM SP2, with OS-GCR giving slightly better performance than GMRES on large numbers of processors. For steady and quasi-steady calculations, the convergence rate is accelerated but the overall solution time remains about the same as the standard hybrid LU-SGS scheme. For unsteady calculations, however, the Newton method maintains a higher degree of time-accuracy which allows tbe use of larger timesteps and results in CPU savings of 20-35%.

Quantitative analysis of backbone dynamics in a crystalline protein from nitrogen-15 spin-lattice relaxation.

PubMed

Giraud, Nicolas; Blackledge, Martin; Goldman, Maurice; Böckmann, Anja; Lesage, Anne; Penin, François; Emsley, Lyndon

2005-12-28

A detailed analysis of nitrogen-15 longitudinal relaxation times in microcrystalline proteins is presented. A theoretical model to quantitatively interpret relaxation times is developed in terms of motional amplitude and characteristic time scale. Different averaging schemes are examined in order to propose an analysis of relaxation curves that takes into account the specificity of MAS experiments. In particular, it is shown that magic angle spinning averages the relaxation rate experienced by a single spin over one rotor period, resulting in individual relaxation curves that are dependent on the orientation of their corresponding carousel with respect to the rotor axis. Powder averaging thus leads to a nonexponential behavior in the observed decay curves. We extract dynamic information from experimental decay curves, using a diffusion in a cone model. We apply this study to the analysis of spin-lattice relaxation rates of the microcrystalline protein Crh at two different fields and determine differential dynamic parameters for several residues in the protein.

Towards the Rational Design of MRI Contrast Agents: Electron Spin Relaxation Is Largely Unaffected by the Coordination Geometry of Gadolinium(III)–DOTA-Type Complexes

PubMed Central

Bean, Jonathan F.; Clarkson, Robert B.; Helm, Lothar; Moriggi, Loïck; Sherry, A. Dean

2009-01-01

Electron-spin relaxation is one of the determining factors in the efficacy of MRI contrast agents. Of all the parameters involved in determining relaxivity it remains the least well understood, particularly as it relates to the structure of the complex. One of the reasons for the poor understanding of electron-spin relaxation is that it is closely related to the ligand-field parameters of the Gd3+ ion that forms the basis of MRI contrast agents and these complexes generally exhibit a structural isomerism that inherently complicates the study of electron spin relaxation. We have recently shown that two DOTA-type ligands could be synthesised that, when coordinated to Gd3+, would adopt well defined coordination geometries and are not subject to the problems of intramolecular motion of other complexes. The EPR properties of these two chelates were studied and the results examined with theory to probe their electron-spin relaxation properties. PMID:18283704

Effective rotational correlation times of proteins from NMR relaxation interference

NASA Astrophysics Data System (ADS)

Lee, Donghan; Hilty, Christian; Wider, Gerhard; Wüthrich, Kurt

2006-01-01

Knowledge of the effective rotational correlation times, τc, for the modulation of anisotropic spin-spin interactions in macromolecules subject to Brownian motion in solution is of key interest for the practice of NMR spectroscopy in structural biology. The value of τc enables an estimate of the NMR spin relaxation rates, and indicates possible aggregation of the macromolecular species. This paper reports a novel NMR pulse scheme, [ 15N, 1H]-TRACT, which is based on transverse relaxation-optimized spectroscopy and permits to determine τc for 15N- 1H bonds without interference from dipole-dipole coupling of the amide proton with remote protons. [ 15N, 1H]-TRACT is highly efficient since only a series of one-dimensional NMR spectra need to be recorded. Its use is suggested for a quick estimate of the rotational correlation time, to monitor sample quality and to determine optimal parameters for complex multidimensional NMR experiments. Practical applications are illustrated with the 110 kDa 7,8-dihydroneopterin aldolase from Staphylococcus aureus, the uniformly 15N-labeled Escherichia coli outer membrane protein X (OmpX) in 60 kDa mixed OmpX/DHPC micelles with approximately 90 molecules of unlabeled 1,2-dihexanoyl- sn-glycero-3-phosphocholine (DHPC), and the 16 kDa pheromone-binding protein from Bombyx mori, which cover a wide range of correlation times.

Factorizable Schemes for the Equations of Fluid Flow

NASA Technical Reports Server (NTRS)

Sidilkover, David

1999-01-01

We present an upwind high-resolution factorizable (UHF) discrete scheme for the compressible Euler equations that allows to distinguish between full-potential and advection factors at the discrete level. The scheme approximates equations in their general conservative form and is related to the family of genuinely multidimensional upwind schemes developed previously and demonstrated to have good shock-capturing capabilities. A unique property of this scheme is that in addition to the aforementioned features it is also factorizable, i.e., it allows to distinguish between full-potential and advection factors at the discrete level. The latter property facilitates the construction of optimally efficient multigrid solvers. This is done through a relaxation procedure that utilizes the factorizability property.

Surface-NMR measurements of the longitudinal relaxation time T1 in a homogeneous sandy aquifer in Skive, Denmark

NASA Astrophysics Data System (ADS)

Walbrecker, J.; Behroozmand, A.

2011-12-01

Efficient groundwater management requires reliable means of characterizing shallow groundwater aquifers. One key parameter in this respect is hydraulic conductivity. Surface nuclear magnetic resonance (NMR) is a geophysical exploration technique that can potentially provide this type of information in a noninvasive, cost-effective way. The technique is based on measuring the precession of nuclear spins of protons in groundwater molecules. It involves large loop antennas deployed on Earth's surface to generate electromagnetic pulses tuned to specifically excite and detect groundwater proton spins. Naturally, the excited state of spins is transitory - once excited, spins relax back to their equilibrium state. This relaxation process is strongly influenced by the spin environment, which, in the case of groundwater, is defined by the aquifer. By employing empirical relations, changes in relaxation behavior can be used to identify changes in aquifer hydraulic conductivity, making the NMR relaxation signal a very important piece of information. Particularly, efforts are made to record the longitudinal relaxation parameter T1, because it is known from laboratory studies that it often reliably correlates with hydraulic conductivity, even in the presence of magnetic species. In surface NMR, T1 data are collected by recording the NMR signal amplitude following two sequential excitation pulses as a function of the delay time τ between the two pulses. In conventional acquisition, the two pulses have a mutual phase shift of π. Based on theoretical arguments it was recently shown that T1 times acquired according to this conventional surface-NMR scheme are systematically biased. It was proposed that the bias can be minimized by cycling the phase of the two pulses between π and zero in subsequent double-pulse experiments, and subtracting the resulting signal amplitudes (phase-cycled pseudosaturation recovery scheme, pcPSR). We present the first surface-NMR T1 data set recorded employing the pcPSR scheme and compare it to conventional T1 data. For our feasibility study we have chosen a site in Skive, Denmark, that features excellent signal/noise conditions, allowing us to collect high quality data in reasonable survey time. In addition, proximate boreholes and TEM measurements suggest a relatively homogeneous aquifer extending from 5 to more than 25m below surface. We may therefore expect roughly constant T1 relaxation times throughout the shallow aquifer, providing us a simple framework for our comparative study. We used a 50x50m surface-NMR loop and employed 16 pulse moments selected to spatially cover the shallow aquifer region. For each pulse moment, we recorded surface-NMR T1 data densely sampled at 14 delay times τ between 250 and 4'000 ms. On this high-quality data set we demonstrate that the pcPSR acquisition approach yields to a good degree homogeneous T1 relaxation times, whereas the conventional approach leads to variations in T1 that could be misinterpreted in terms of changes of aquifer characteristics. Thereby we provide first empirical evidence for the superiority of the pcPSR scheme for surface NMR T1 acquisition.

Sensing of molecules using quantum dynamics

PubMed Central

Migliore, Agostino; Naaman, Ron; Beratan, David N.

2015-01-01

We design sensors where information is transferred between the sensing event and the actuator via quantum relaxation processes, through distances of a few nanometers. We thus explore the possibility of sensing using intrinsically quantum mechanical phenomena that are also at play in photobiology, bioenergetics, and information processing. Specifically, we analyze schemes for sensing based on charge transfer and polarization (electronic relaxation) processes. These devices can have surprising properties. Their sensitivity can increase with increasing separation between the sites of sensing (the receptor) and the actuator (often a solid-state substrate). This counterintuitive response and other quantum features give these devices favorable characteristics, such as enhanced sensitivity and selectivity. Using coherent phenomena at the core of molecular sensing presents technical challenges but also suggests appealing schemes for molecular sensing and information transfer in supramolecular structures. PMID:25911636

A gas kinetic scheme for hybrid simulation of partially rarefied flows

NASA Astrophysics Data System (ADS)

Colonia, S.; Steijl, R.; Barakos, G.

2017-06-01

Approaches to predict flow fields that display rarefaction effects incur a cost in computational time and memory considerably higher than methods commonly employed for continuum flows. For this reason, to simulate flow fields where continuum and rarefied regimes coexist, hybrid techniques have been introduced. In the present work, analytically defined gas-kinetic schemes based on the Shakhov and Rykov models for monoatomic and diatomic gas flows, respectively, are proposed and evaluated with the aim to be used in the context of hybrid simulations. This should reduce the region where more expensive methods are needed by extending the validity of the continuum formulation. Moreover, since for high-speed rare¦ed gas flows it is necessary to take into account the nonequilibrium among the internal degrees of freedom, the extension of the approach to employ diatomic gas models including rotational relaxation process is a mandatory first step towards realistic simulations. Compared to previous works of Xu and coworkers, the presented scheme is de¦ned directly on the basis of kinetic models which involve a Prandtl number correction. Moreover, the methods are defined fully analytically instead of making use of Taylor expansion for the evaluation of the required derivatives. The scheme has been tested for various test cases and Mach numbers proving to produce reliable predictions in agreement with other approaches for near-continuum flows. Finally, the performance of the scheme, in terms of memory and computational time, compared to discrete velocity methods makes it a compelling alternative in place of more complex methods for hybrid simulations of weakly rarefied flows.

Low-rank approximation in the numerical modeling of the Farley-Buneman instability in ionospheric plasma

NASA Astrophysics Data System (ADS)

Dolgov, S. V.; Smirnov, A. P.; Tyrtyshnikov, E. E.

2014-04-01

We consider numerical modeling of the Farley-Buneman instability in the Earth's ionosphere plasma. The ion behavior is governed by the kinetic Vlasov equation with the BGK collisional term in the four-dimensional phase space, and since the finite difference discretization on a tensor product grid is used, this equation becomes the most computationally challenging part of the scheme. To relax the complexity and memory consumption, an adaptive model reduction using the low-rank separation of variables, namely the Tensor Train format, is employed. The approach was verified via a prototype MATLAB implementation. Numerical experiments demonstrate the possibility of efficient separation of space and velocity variables, resulting in the solution storage reduction by a factor of order tens.

A high-order relaxation method with projective integration for solving nonlinear systems of hyperbolic conservation laws

NASA Astrophysics Data System (ADS)

Lafitte, Pauline; Melis, Ward; Samaey, Giovanni

2017-07-01

We present a general, high-order, fully explicit relaxation scheme which can be applied to any system of nonlinear hyperbolic conservation laws in multiple dimensions. The scheme consists of two steps. In a first (relaxation) step, the nonlinear hyperbolic conservation law is approximated by a kinetic equation with stiff BGK source term. Then, this kinetic equation is integrated in time using a projective integration method. After taking a few small (inner) steps with a simple, explicit method (such as direct forward Euler) to damp out the stiff components of the solution, the time derivative is estimated and used in an (outer) Runge-Kutta method of arbitrary order. We show that, with an appropriate choice of inner step size, the time step restriction on the outer time step is similar to the CFL condition for the hyperbolic conservation law. Moreover, the number of inner time steps is also independent of the stiffness of the BGK source term. We discuss stability and consistency, and illustrate with numerical results (linear advection, Burgers' equation and the shallow water and Euler equations) in one and two spatial dimensions.

Evaluation of the CPU time for solving the radiative transfer equation with high-order resolution schemes applying the normalized weighting-factor method

NASA Astrophysics Data System (ADS)

Xamán, J.; Zavala-Guillén, I.; Hernández-López, I.; Uriarte-Flores, J.; Hernández-Pérez, I.; Macías-Melo, E. V.; Aguilar-Castro, K. M.

2018-03-01

In this paper, we evaluated the convergence rate (CPU time) of a new mathematical formulation for the numerical solution of the radiative transfer equation (RTE) with several High-Order (HO) and High-Resolution (HR) schemes. In computational fluid dynamics, this procedure is known as the Normalized Weighting-Factor (NWF) method and it is adopted here. The NWF method is used to incorporate the high-order resolution schemes in the discretized RTE. The NWF method is compared, in terms of computer time needed to obtain a converged solution, with the widely used deferred-correction (DC) technique for the calculations of a two-dimensional cavity with emitting-absorbing-scattering gray media using the discrete ordinates method. Six parameters, viz. the grid size, the order of quadrature, the absorption coefficient, the emissivity of the boundary surface, the under-relaxation factor, and the scattering albedo are considered to evaluate ten schemes. The results showed that using the DC method, in general, the scheme that had the lowest CPU time is the SOU. In contrast, with the results of theDC procedure the CPU time for DIAMOND and QUICK schemes using the NWF method is shown to be, between the 3.8 and 23.1% faster and 12.6 and 56.1% faster, respectively. However, the other schemes are more time consuming when theNWFis used instead of the DC method. Additionally, a second test case was presented and the results showed that depending on the problem under consideration, the NWF procedure may be computationally faster or slower that the DC method. As an example, the CPU time for QUICK and SMART schemes are 61.8 and 203.7%, respectively, slower when the NWF formulation is used for the second test case. Finally, future researches to explore the computational cost of the NWF method in more complex problems are required.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boros, Eszter; Srinivas, Raja; Kim, Hee -Kyung

Aqua ligands can undergo rapid internal rotation about the M-O bond. For magnetic resonance contrast agents, this rotation results in diminished relaxivity. Herein, we show that an intramolecular hydrogen bond to the aqua ligand can reduce this internal rotation and increase relaxivity. Molecular modeling was used to design a series of four Gd complexes capable of forming an intramolecular H-bond to the coordinated water ligand, and these complexes had anomalously high relaxivities compared to similar complexes lacking a H-bond acceptor. Molecular dynamics simulations supported the formation of a stable intramolecular H-bond, while alternative hypotheses that could explain the higher relaxivitymore » were systematically ruled out. Finally, intramolecular H-bonding represents a useful strategy to limit internal water rotational motion and increase relaxivity of Gd complexes.« less

Generation of three-qubit Greenberger-Horne-Zeilinger state of superconducting qubits via transitionless quantum driving

NASA Astrophysics Data System (ADS)

Zhang, Xu; Chen, Ye-Hong; Wu, Qi-Cheng; Shi, Zhi-Cheng; Song, Jie; Xia, Yan

2017-01-01

We present an efficient scheme to quickly generate three-qubit Greenberger-Horne-Zeilinger (GHZ) states by using three superconducting qubits (SQs) separated by two coplanar waveguide resonators (CPWRs) capacitively. The scheme is based on quantum Zeno dynamics and the approach of transitionless quantum driving to construct shortcuts to adiabatic passage. In order to highlight the advantages, we compare the present scheme with the traditional one with adiabatic passage. The comparison result shows the shortcut scheme is closely related to the adiabatic scheme but is better than it. Moreover, we discuss the influence of various decoherences with numerical simulation. The result proves that the present scheme is less sensitive to the energy relaxation, the decay of CPWRs and the deviations of the experimental parameters the same as the adiabatic passage. However, the shortcut scheme is effective and robust against the dephasing of SQs in comparison with the adiabatic scheme.

Cavity BPM with Dipole-Mode-Selective Coupler

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Zenghai; Johnson, Ronald; Smith, Stephen R.

2006-06-21

In this paper, we present a novel position sensitive signal pickup scheme for a cavity BPM. The scheme utilizes the H-plane of the waveguide to couple magnetically to the side of the cavity, which results in a selective coupling to the dipole mode and a total rejection of the monopole mode. This scheme greatly simplifies the BPM geometry and relaxes machining tolerances. We will present detailed numerical studies on such a cavity BPM, analyze its resolution limit and tolerance requirements for a nanometer resolution. Finally present the measurement results of a X-band prototype.

About approximation of integer factorization problem by the combination fixed-point iteration method and Bayesian rounding for quantum cryptography

NASA Astrophysics Data System (ADS)

Ogorodnikov, Yuri; Khachay, Michael; Pljonkin, Anton

2018-04-01

We describe the possibility of employing the special case of the 3-SAT problem stemming from the well known integer factorization problem for the quantum cryptography. It is known, that for every instance of our 3-SAT setting the given 3-CNF is satisfiable by a unique truth assignment, and the goal is to find this assignment. Since the complexity status of the factorization problem is still undefined, development of approximation algorithms and heuristics adopts interest of numerous researchers. One of promising approaches to construction of approximation techniques is based on real-valued relaxation of the given 3-CNF followed by minimizing of the appropriate differentiable loss function, and subsequent rounding of the fractional minimizer obtained. Actually, algorithms developed this way differ by the rounding scheme applied on their final stage. We propose a new rounding scheme based on Bayesian learning. The article shows that the proposed method can be used to determine the security in quantum key distribution systems. In the quantum distribution the Shannon rules is applied and the factorization problem is paramount when decrypting secret keys.

Matrix Completion Optimization for Localization in Wireless Sensor Networks for Intelligent IoT

PubMed Central

Nguyen, Thu L. N.; Shin, Yoan

2016-01-01

Localization in wireless sensor networks (WSNs) is one of the primary functions of the intelligent Internet of Things (IoT) that offers automatically discoverable services, while the localization accuracy is a key issue to evaluate the quality of those services. In this paper, we develop a framework to solve the Euclidean distance matrix completion problem, which is an important technical problem for distance-based localization in WSNs. The sensor network localization problem is described as a low-rank dimensional Euclidean distance completion problem with known nodes. The task is to find the sensor locations through recovery of missing entries of a squared distance matrix when the dimension of the data is small compared to the number of data points. We solve a relaxation optimization problem using a modification of Newton’s method, where the cost function depends on the squared distance matrix. The solution obtained in our scheme achieves a lower complexity and can perform better if we use it as an initial guess for an interactive local search of other higher precision localization scheme. Simulation results show the effectiveness of our approach. PMID:27213378

Efficient massively parallel simulation of dynamic channel assignment schemes for wireless cellular communications

NASA Technical Reports Server (NTRS)

Greenberg, Albert G.; Lubachevsky, Boris D.; Nicol, David M.; Wright, Paul E.

1994-01-01

Fast, efficient parallel algorithms are presented for discrete event simulations of dynamic channel assignment schemes for wireless cellular communication networks. The driving events are call arrivals and departures, in continuous time, to cells geographically distributed across the service area. A dynamic channel assignment scheme decides which call arrivals to accept, and which channels to allocate to the accepted calls, attempting to minimize call blocking while ensuring co-channel interference is tolerably low. Specifically, the scheme ensures that the same channel is used concurrently at different cells only if the pairwise distances between those cells are sufficiently large. Much of the complexity of the system comes from ensuring this separation. The network is modeled as a system of interacting continuous time automata, each corresponding to a cell. To simulate the model, conservative methods are used; i.e., methods in which no errors occur in the course of the simulation and so no rollback or relaxation is needed. Implemented on a 16K processor MasPar MP-1, an elegant and simple technique provides speedups of about 15 times over an optimized serial simulation running on a high speed workstation. A drawback of this technique, typical of conservative methods, is that processor utilization is rather low. To overcome this, new methods were developed that exploit slackness in event dependencies over short intervals of time, thereby raising the utilization to above 50 percent and the speedup over the optimized serial code to about 120 times.

Some Progress in Large-Eddy Simulation using the 3-D Vortex Particle Method

NASA Technical Reports Server (NTRS)

Winckelmans, G. S.

1995-01-01

This two-month visit at CTR was devoted to investigating possibilities in LES modeling in the context of the 3-D vortex particle method (=vortex element method, VEM) for unbounded flows. A dedicated code was developed for that purpose. Although O(N(sup 2)) and thus slow, it offers the advantage that it can easily be modified to try out many ideas on problems involving up to N approx. 10(exp 4) particles. Energy spectrums (which require O(N(sup 2)) operations per wavenumber) are also computed. Progress was realized in the following areas: particle redistribution schemes, relaxation schemes to maintain the solenoidal condition on the particle vorticity field, simple LES models and their VEM extension, possible new avenues in LES. Model problems that involve strong interaction between vortex tubes were computed, together with diagnostics: total vorticity, linear and angular impulse, energy and energy spectrum, enstrophy. More work is needed, however, especially regarding relaxation schemes and further validation and development of LES models for VEM. Finally, what works well will eventually have to be incorporated into the fast parallel tree code.

Effective control parameters in a deep convection scheme for improved simulation of the Madden-Julian oscillation

NASA Astrophysics Data System (ADS)

Choi, Jin-Ho; Seo, Kyong-Hwan

2017-06-01

This work seeks to find the most effective parameters in a deep convection scheme (relaxed Arakawa-Schubert scheme) of the National Centers of Environmental Prediction Climate Forecast System model for improved simulation of the Madden-Julian Oscillation (MJO). A suite of sensitivity experiments are performed by changing physical components such as the relaxation parameter of mass flux for adjustment of the environment, the evaporation rate from large-scale precipitation, the moisture trigger threshold using relative humidity of the boundary layer, and the fraction of re-evaporation of convective (subgrid-scale) rainfall. Among them, the last two parameters are found to produce a significant improvement. Increasing the strength of these two parameters reduces light rainfall that inhibits complete formation of the tropical convective system or supplies more moisture that help increase a potential energy to large-scale environment in the lower troposphere (especially at 700 hPa), leading to moisture preconditioning favorable for further development and eastward propagation of the MJO. In a more humid environment, more organized MJO structure (i.e., space-time spectral signal, eastward propagation, and tilted vertical structure) is produced.

Impact of environment on dynamics of exciton complexes in a WS2 monolayer

NASA Astrophysics Data System (ADS)

Jakubczyk, Tomasz; Nogajewski, Karol; Molas, Maciej R.; Bartos, Miroslav; Langbein, Wolfgang; Potemski, Marek; Kasprzak, Jacek

2018-07-01

Scientific curiosity to uncover original optical properties and functionalities of atomically thin semiconductors, stemming from unusual Coulomb interactions in the two-dimensional geometry and multi-valley band structure, drives the research on monolayers of transition metal dichalcogenides (TMDs). While recent works ascertained the exotic energetic schemes of exciton complexes in TMDs, we here infer their unusual coherent dynamics occurring on subpicosecond time scale. The dynamics is largely affected by the disorder landscape on the submicron scale, thus can be uncovered using four-wave mixing in the frequency domain, which enables microscopic investigations and imaging. Focusing on a WS2 monolayer, we observe that exciton coherence is lost primarily due to interaction with phonons and relaxation processes towards optically dark excitonic states. Notably, when temperature is low and disorder weak, excitons large coherence volume results in enhanced oscillator strength, allowing to reach the regime of radiatively limited dephasing. Additionally, we observe long valley coherence for the negatively charged exciton complex. We therefore elucidate the crucial role of exciton environment in the TMDs on its dynamics and show that revealed mechanisms are ubiquitous within this family.

Multistage Spectral Relaxation Method for Solving the Hyperchaotic Complex Systems

PubMed Central

Saberi Nik, Hassan; Rebelo, Paulo

2014-01-01

We present a pseudospectral method application for solving the hyperchaotic complex systems. The proposed method, called the multistage spectral relaxation method (MSRM) is based on a technique of extending Gauss-Seidel type relaxation ideas to systems of nonlinear differential equations and using the Chebyshev pseudospectral methods to solve the resulting system on a sequence of multiple intervals. In this new application, the MSRM is used to solve famous hyperchaotic complex systems such as hyperchaotic complex Lorenz system and the complex permanent magnet synchronous motor. We compare this approach to the Runge-Kutta based ode45 solver to show that the MSRM gives accurate results. PMID:25386624

Dynamic Supersonic Base Store Ejection Simulation Using Beggar

DTIC Science & Technology

2008-12-01

selected convergence tolerance. Beggar accomplishes this is by using the symmetric Gauss - Seidel relaxation scheme implemented as follows [26]: [ ln+1,m...scheme (Section 2.3.3). To compute a time accurate solution to an unsteady flow problem, Beggar ap- plies Newtons Method to Eq. 2.15. The full method ...3.6. Separation Distance (x/D) . . . . . . . . . . . . . . . . . . . . 46 4.1. Drag Coefficient of Static Solutions Compared to Dynamic Solu- tions

Analytic treatment of nuclear spin-lattice relaxation for diffusion in a cone model

NASA Astrophysics Data System (ADS)

Sitnitsky, A. E.

2011-12-01

We consider nuclear spin-lattice relaxation rate resulted from a diffusion equation for rotational wobbling in a cone. We show that the widespread point of view that there are no analytical expressions for correlation functions for wobbling in a cone model is invalid and prove that nuclear spin-lattice relaxation in this model is exactly tractable and amenable to full analytical description. The mechanism of relaxation is assumed to be due to dipole-dipole interaction of nuclear spins and is treated within the framework of the standard Bloemberger, Purcell, Pound-Solomon scheme. We consider the general case of arbitrary orientation of the cone axis relative the magnetic field. The BPP-Solomon scheme is shown to remain valid for systems with the distribution of the cone axes depending only on the tilt relative the magnetic field but otherwise being isotropic. We consider the case of random isotropic orientation of cone axes relative the magnetic field taking place in powders. Also we consider the cases of their predominant orientation along or opposite the magnetic field and that of their predominant orientation transverse to the magnetic field which may be relevant for, e.g., liquid crystals. Besides we treat in details the model case of the cone axis directed along the magnetic field. The latter provides direct comparison of the limiting case of our formulas with the textbook formulas for free isotropic rotational diffusion. The dependence of the spin-lattice relaxation rate on the cone half-width yields results similar to those predicted by the model-free approach.

Charge and spin diffusion on the metallic side of the metal-insulator transition: A self-consistent approach

NASA Astrophysics Data System (ADS)

Wellens, Thomas; Jalabert, Rodolfo A.

2016-10-01

We develop a self-consistent theory describing the spin and spatial electron diffusion in the impurity band of doped semiconductors under the effect of a weak spin-orbit coupling. The resulting low-temperature spin-relaxation time and diffusion coefficient are calculated within different schemes of the self-consistent framework. The simplest of these schemes qualitatively reproduces previous phenomenological developments, while more elaborate calculations provide corrections that approach the values obtained in numerical simulations. The results are universal for zinc-blende semiconductors with electron conductance in the impurity band, and thus they are able to account for the measured spin-relaxation times of materials with very different physical parameters. From a general point of view, our theory opens a new perspective for describing the hopping dynamics in random quantum networks.

Hyperbolic reformulation of a 1D viscoelastic blood flow model and ADER finite volume schemes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Montecinos, Gino I.; Müller, Lucas O.; Toro, Eleuterio F.

2014-06-01

The applicability of ADER finite volume methods to solve hyperbolic balance laws with stiff source terms in the context of well-balanced and non-conservative schemes is extended to solve a one-dimensional blood flow model for viscoelastic vessels, reformulated as a hyperbolic system, via a relaxation time. A criterion for selecting relaxation times is found and an empirical convergence rate assessment is carried out to support this result. The proposed methodology is validated by applying it to a network of viscoelastic vessels for which experimental and numerical results are available. The agreement between the results obtained in the present paper and thosemore » available in the literature is satisfactory. Key features of the present formulation and numerical methodologies, such as accuracy, efficiency and robustness, are fully discussed in the paper.« less

Sensing of molecules using quantum dynamics

DOE PAGES

Migliore, Agostino; Naaman, Ron; Beratan, David N.

2015-04-24

In this study, we design sensors where information is transferred between the sensing event and the actuator via quantum relaxation processes, through distances of a few nanometers. We thus explore the possibility of sensing using intrinsically quantum mechanical phenomena that are also at play in photobiology, bioenergetics, and information processing. Specifically, we analyze schemes for sensing based on charge transfer and polarization (electronic relaxation) processes. These devices can have surprising properties. Their sensitivity can increase with increasing separation between the sites of sensing (the receptor) and the actuator (often a solid-state substrate). This counterintuitive response and other quantum features givemore » these devices favorable characteristics, such as enhanced sensitivity and selectivity. Finally, using coherent phenomena at the core of molecular sensing presents technical challenges but also suggests appealing schemes for molecular sensing and information transfer in supramolecular structures.« less

Short-term impact of a stress management and health promotion program on perceived stress, parental stress, health locus of control, and cortisol levels in parents of children and adolescents with diabetes type 1: a pilot randomized controlled trial.

PubMed

Tsiouli, Eleni; Pavlopoulos, Vassilis; Alexopoulos, Evangelos C; Chrousos, George; Darviri, Christina

2014-01-01

Parents of children and adolescents with diabetes type 1 (DT1) usually experience high stress levels, as they have to cope with multiple demands in their everyday life. Different complex interventions have been implemented, which sometimes have led to opposite results. The purpose of this study was to assess stress levels in parents of children and adolescents with DT1 and to evaluate the effectiveness of a stress management program (progressive muscle relaxation combined with diaphragmatic breathing) in reducing perceived and parenting stress, increasing internal locus of control, promoting healthy lifestyle, and normalizing cortisol levels. Randomized controlled trial. A total of 44 parents were randomly assigned to the intervention group (performing relaxation for eight weeks, n = 19) and control group (n = 25). Pre-post measurements included cortisol levels, lifestyle characteristics, perceived stress, perception of health, and parenting stress. A statistically significant decrease in perceived stress (from 27.21 to 19.00, P = .001), as well as in parenting stress (from 85.79 to 73.68, P = .003), was observed in the intervention group. A statistically significant difference was found in perceived stress between the two groups after the intervention (Dmean = 6.64, P = .010). No significant difference was revealed between or within the groups in cortisol levels. Significant improvement was reported by the subjects of the intervention group in various lifestyle parameters. Relaxation techniques seem to have a positive impact on stress and on various lifestyle factors in parents of children and adolescents with DT1. Future research on long-term benefits of an intervention program comprising of various relaxation schemes is warranted. Copyright © 2014 Elsevier Inc. All rights reserved.

Protein Dynamics from NMR: The Slowly Relaxing Local Structure Analysis Compared with Model-Free Analysis

PubMed Central

Meirovitch, Eva; Shapiro, Yury E.; Polimeno, Antonino; Freed, Jack H.

2009-01-01

15N-1H spin relaxation is a powerful method for deriving information on protein dynamics. The traditional method of data analysis is model-free (MF), where the global and local N-H motions are independent and the local geometry is simplified. The common MF analysis consists of fitting single-field data. The results are typically field-dependent, and multi-field data cannot be fit with standard fitting schemes. Cases where known functional dynamics has not been detected by MF were identified by us and others. Recently we applied to spin relaxation in proteins the Slowly Relaxing Local Structure (SRLS) approach which accounts rigorously for mode-mixing and general features of local geometry. SRLS was shown to yield MF in appropriate asymptotic limits. We found that the experimental spectral density corresponds quite well to the SRLS spectral density. The MF formulae are often used outside of their validity ranges, allowing small data sets to be force-fitted with good statistics but inaccurate best-fit parameters. This paper focuses on the mechanism of force-fitting and its implications. It is shown that MF force-fits the experimental data because mode-mixing, the rhombic symmetry of the local ordering and general features of local geometry are not accounted for. Combined multi-field multi-temperature data analyzed by MF may lead to the detection of incorrect phenomena, while conformational entropy derived from MF order parameters may be highly inaccurate. On the other hand, fitting to more appropriate models can yield consistent physically insightful information. This requires that the complexity of the theoretical spectral densities matches the integrity of the experimental data. As shown herein, the SRLS densities comply with this requirement. PMID:16821820

Multiple-decker phthalocyaninato dinuclear lanthanoid(III) single-molecule magnets with dual-magnetic relaxation processes.

PubMed

Katoh, Keiichi; Horii, Yoji; Yasuda, Nobuhiro; Wernsdorfer, Wolfgang; Toriumi, Koshiro; Breedlove, Brian K; Yamashita, Masahiro

2012-11-28

The SMM behaviour of dinuclear Ln(III)-Pc multiple-decker complexes (Ln = Tb(3+) and Dy(3+)) with energy barriers and slow-relaxation behaviour were explained by using X-ray crystallography and static and dynamic susceptibility measurements. In particular, interactions among the 4f electrons of several dinuclear Ln(III)-Pc type SMMs have never been discussed on the basis of the crystal structure. For dinuclear Tb(III)-Pc complexes, a dual magnetic relaxation process was observed. The relaxation processes are due to the anisotropic centres. Our results clearly show that the two Tb(3+) ion sites are equivalent and are consistent with the crystal structure. On the other hand, the mononuclear Tb(III)-Pc complex exhibited only a single magnetic relaxation process. This is clear evidence that the magnetic relaxation mechanism depends heavily on the dipole-dipole (f-f) interactions between the Tb(3+) ions in the dinuclear systems. Furthermore, the SMM behaviour of dinuclear Dy(III)-Pc type SMMs with smaller energy barriers compared with that of Tb(III)-Pc and slow-relaxation behaviour was explained. Dinuclear Dy(III)-Pc SMMs exhibited single-component magnetic relaxation behaviour. The results indicate that the magnetic relaxation properties of dinuclear Ln(III)-Pc multiple-decker complexes are affected by the local molecular symmetry and are extremely sensitive to tiny distortions in the coordination geometry. In other words, the spatial arrangement of the Ln(3+) ions (f-f interactions) in the crystal is important. Our work shows that the SMM properties can be fine-tuned by introducing weak intermolecular magnetic interactions in a controlled SMM spatial arrangement.

Multiple conformational states of the hammerhead ribozyme, broad time range of relaxation and topology of dynamics

PubMed Central

Menger, Marcus; Eckstein, Fritz; Porschke, Dietmar

2000-01-01

The dynamics of a hammerhead ribozyme was analyzed by measurements of fluorescence-detected temperature jump relaxation. The ribozyme was substituted at different positions by 2-aminopurine (2-AP) as fluorescence indicator; these substitutions do not inhibit catalysis. The general shape of relaxation curves reported from different positions of the ribozyme is very similar: a fast decrease of fluorescence, mainly due to physical quenching, is followed by a slower increase of fluorescence due to conformational relaxation. In most cases at least three relaxation time constants in the time range from a few microseconds to ~200 ms are required for fitting. Although the relaxation at different positions of the ribozyme is similar in general, suggesting a global type of ribozyme dynamics, a close examination reveals differences, indicating an individual local response. For example, 2-AP in a tetraloop reports mainly the local loop dynamics known from isolated loops, whereas 2-AP located at the core, e.g. at the cleavage site or its vicinity, also reports relatively large amplitudes of slower components of the ribozyme dynamics. A variant with an A→G substitution in domain II, resulting in an inactive form, leads to the appearance of a particularly slow relaxation process (τ ≈200 ms). Addition of Mg2+ ions induces a reduction of amplitudes and in most cases a general increase of time constants. Differences between the hammerhead variants are clearly demonstrated by subtraction of relaxation curves recorded under corresponding conditions. The changes induced in the relaxation response by Mg2+ are very similar to those induced by Ca2+. The relaxation data do not provide any evidence for formation of Mg2+-inner sphere complexes in hammerhead ribozymes, because a Mg2+-specific relaxation effect was not visible. However, a Mg2+-specific effect was found for a dodeca-riboadenylate substituted with 2-AP, showing that the fluorescence of 2-AP is able to indicate inner sphere complexation. Amplitudes and time constants show that the equilibrium constant of inner sphere complexation is 1.2, corresponding to 55% inner sphere state of the Mg2+ complexes; the rate constant 6.6 × 103 s–1 for inner sphere complexation is relatively low and shows the existence of some barrier(s) on the way to inner sphere complexes. PMID:11071929

Nuclear spin-lattice relaxation in nitroxide spin-label EPR.

PubMed

Marsh, Derek

2016-11-01

Nuclear relaxation is a sensitive monitor of rotational dynamics in spin-label EPR. It also contributes competing saturation transfer pathways in T 1 -exchange spectroscopy, and the determination of paramagnetic relaxation enhancement in site-directed spin labelling. A survey shows that the definition of nitrogen nuclear relaxation rate W n commonly used in the CW-EPR literature for 14 N-nitroxyl spin labels is inconsistent with that currently adopted in time-resolved EPR measurements of saturation recovery. Redefinition of the normalised 14 N spin-lattice relaxation rate, b=W n /(2W e ), preserves the expressions used for CW-EPR, whilst rendering them consistent with expressions for saturation recovery rates in pulsed EPR. Furthermore, values routinely quoted for nuclear relaxation times that are deduced from EPR spectral diffusion rates in 14 N-nitroxyl spin labels do not accord with conventional analysis of spin-lattice relaxation in this three-level system. Expressions for CW-saturation EPR with the revised definitions are summarised. Data on nitrogen nuclear spin-lattice relaxation times are compiled according to the three-level scheme for 14 N-relaxation: T 1 n =1/W n . Results are compared and contrasted with those for the two-level 15 N-nitroxide system. Copyright © 2016 Elsevier Inc. All rights reserved.

Consistent forcing scheme in the cascaded lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Fei, Linlin; Luo, Kai Hong

2017-11-01

In this paper, we give an alternative derivation for the cascaded lattice Boltzmann method (CLBM) within a general multiple-relaxation-time (MRT) framework by introducing a shift matrix. When the shift matrix is a unit matrix, the CLBM degrades into an MRT LBM. Based on this, a consistent forcing scheme is developed for the CLBM. The consistency of the nonslip rule, the second-order convergence rate in space, and the property of isotropy for the consistent forcing scheme is demonstrated through numerical simulations of several canonical problems. Several existing forcing schemes previously used in the CLBM are also examined. The study clarifies the relation between MRT LBM and CLBM under a general framework.

Stochastic tools hidden behind the empirical dielectric relaxation laws

NASA Astrophysics Data System (ADS)

Stanislavsky, Aleksander; Weron, Karina

2017-03-01

The paper is devoted to recent advances in stochastic modeling of anomalous kinetic processes observed in dielectric materials which are prominent examples of disordered (complex) systems. Theoretical studies of dynamical properties of ‘structures with variations’ (Goldenfield and Kadanoff 1999 Science 284 87-9) require application of such mathematical tools—by means of which their random nature can be analyzed and, independently of the details distinguishing various systems (dipolar materials, glasses, semiconductors, liquid crystals, polymers, etc), the empirical universal kinetic patterns can be derived. We begin with a brief survey of the historical background of the dielectric relaxation study. After a short outline of the theoretical ideas providing the random tools applicable to modeling of relaxation phenomena, we present probabilistic implications for the study of the relaxation-rate distribution models. In the framework of the probability distribution of relaxation rates we consider description of complex systems, in which relaxing entities form random clusters interacting with each other and single entities. Then we focus on stochastic mechanisms of the relaxation phenomenon. We discuss the diffusion approach and its usefulness for understanding of anomalous dynamics of relaxing systems. We also discuss extensions of the diffusive approach to systems under tempered random processes. Useful relationships among different stochastic approaches to the anomalous dynamics of complex systems allow us to get a fresh look at this subject. The paper closes with a final discussion on achievements of stochastic tools describing the anomalous time evolution of complex systems.

Three-Dimensional Navier-Stokes Method with Two-Equation Turbulence Models for Efficient Numerical Simulation of Hypersonic Flows

NASA Technical Reports Server (NTRS)

Bardina, J. E.

1994-01-01

A new computational efficient 3-D compressible Reynolds-averaged implicit Navier-Stokes method with advanced two equation turbulence models for high speed flows is presented. All convective terms are modeled using an entropy satisfying higher-order Total Variation Diminishing (TVD) scheme based on implicit upwind flux-difference split approximations and arithmetic averaging procedure of primitive variables. This method combines the best features of data management and computational efficiency of space marching procedures with the generality and stability of time dependent Navier-Stokes procedures to solve flows with mixed supersonic and subsonic zones, including streamwise separated flows. Its robust stability derives from a combination of conservative implicit upwind flux-difference splitting with Roe's property U to provide accurate shock capturing capability that non-conservative schemes do not guarantee, alternating symmetric Gauss-Seidel 'method of planes' relaxation procedure coupled with a three-dimensional two-factor diagonal-dominant approximate factorization scheme, TVD flux limiters of higher-order flux differences satisfying realizability, and well-posed characteristic-based implicit boundary-point a'pproximations consistent with the local characteristics domain of dependence. The efficiency of the method is highly increased with Newton Raphson acceleration which allows convergence in essentially one forward sweep for supersonic flows. The method is verified by comparing with experiment and other Navier-Stokes methods. Here, results of adiabatic and cooled flat plate flows, compression corner flow, and 3-D hypersonic shock-wave/turbulent boundary layer interaction flows are presented. The robust 3-D method achieves a better computational efficiency of at least one order of magnitude over the CNS Navier-Stokes code. It provides cost-effective aerodynamic predictions in agreement with experiment, and the capability of predicting complex flow structures in complex geometries with good accuracy.

Modulation of EEG Theta Band Signal Complexity by Music Therapy

NASA Astrophysics Data System (ADS)

Bhattacharya, Joydeep; Lee, Eun-Jeong

The primary goal of this study was to investigate the impact of monochord (MC) sounds, a type of archaic sounds used in music therapy, on the neural complexity of EEG signals obtained from patients undergoing chemotherapy. The secondary goal was to compare the EEG signal complexity values for monochords with those for progressive muscle relaxation (PMR), an alternative therapy for relaxation. Forty cancer patients were randomly allocated to one of the two relaxation groups, MC and PMR, over a period of six months; continuous EEG signals were recorded during the first and last sessions. EEG signals were analyzed by applying signal mode complexity, a measure of complexity of neuronal oscillations. Across sessions, both groups showed a modulation of complexity of beta-2 band (20-29Hz) at midfrontal regions, but only MC group showed a modulation of complexity of theta band (3.5-7.5Hz) at posterior regions. Therefore, the neuronal complexity patterns showed different changes in EEG frequency band specific complexity resulting in two different types of interventions. Moreover, the different neural responses to listening to monochords and PMR were observed after regular relaxation interventions over a short time span.

High speed all optical logic gates based on quantum dot semiconductor optical amplifiers.

PubMed

Ma, Shaozhen; Chen, Zhe; Sun, Hongzhi; Dutta, Niloy K

2010-03-29

A scheme to realize all-optical Boolean logic functions AND, XOR and NOT using semiconductor optical amplifiers with quantum-dot active layers is studied. nonlinear dynamics including carrier heating and spectral hole-burning are taken into account together with the rate equations scheme. Results show with QD excited state and wetting layer serving as dual-reservoir of carriers, as well as the ultra fast carrier relaxation of the QD device, this scheme is suitable for high speed Boolean logic operations. Logic operation can be carried out up to speed of 250 Gb/s.

Harvesting model uncertainty for the simulation of interannual variability

NASA Astrophysics Data System (ADS)

Misra, Vasubandhu

2009-08-01

An innovative modeling strategy is introduced to account for uncertainty in the convective parameterization (CP) scheme of a coupled ocean-atmosphere model. The methodology involves calling the CP scheme several times at every given time step of the model integration to pick the most probable convective state. Each call of the CP scheme is unique in that one of its critical parameter values (which is unobserved but required by the scheme) is chosen randomly over a given range. This methodology is tested with the relaxed Arakawa-Schubert CP scheme in the Center for Ocean-Land-Atmosphere Studies (COLA) coupled general circulation model (CGCM). Relative to the control COLA CGCM, this methodology shows improvement in the El Niño-Southern Oscillation simulation and the Indian summer monsoon precipitation variability.

Study of field shifts of Ramsey resonances on ultracold atoms and ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tabatchikova, K. S., E-mail: k.tabatchikova@gmail.com; Taichenachev, A. V.; Dmitriev, A. K.

2015-02-15

The effect of the finite laser radiation line width and spontaneous relaxation of levels on the efficiency of the suppression of the field shift of the central resonance for the generalized Ramsey scheme with pulses of different lengths and with a phase jump in the second pulse has been considered. The optimal parameters of the scheme corresponding to the minimum frequency shift and maximum amplitude of the resonance have been determined.

Effect of simvastatin on vascular tone in porcine coronary artery: Potential role of the mitochondria

DOE Office of Scientific and Technical Information (OSTI.GOV)

Almukhtar, H.; Garle, M.J.; Smith, P.A.

2016-08-15

Statins induce acute vasorelaxation which may contribute to the overall benefits of statins in the treatment of cardiovascular disease. The mechanism underlying this relaxation is unknown. As statins have been shown to alter mitochondrial function, in this study we investigated the role of mitochondria in the relaxation to simvastatin. Relaxation of porcine coronary artery segments by statins was measured using isolated tissue baths. Mitochondrial activity was determined by measuring changes in rhodamine 123 fluorescence. Changes in intracellular calcium levels were determined in freshly isolated smooth muscle cells with Fluo-4 using standard epifluorescent imaging techniques. Simvastatin, but not pravastatin, produced amore » slow relaxation of the coronary artery, which was independent of the endothelium. The relaxation was attenuated by the mitochondrial complex I inhibitor rotenone (10 μM) and the complex III inhibitor myxothiazol (10 μM), or a combination of the two. The complex III inhibitor antimycin A (10 μM) produced a similar time-dependent relaxation of the porcine coronary artery, which was attenuated by rotenone. Changes in rhodamine 123 fluorescence showed that simvastatin (10 μM) depolarized the membrane potential of mitochondria in both isolated mitochondria and intact blood vessels. Simvastatin and antimycin A both inhibited calcium-induced contractions in isolated blood vessels and calcium influx in smooth muscle cells and this inhibition was prevented by rotenone. In conclusion, simvastatin produces an endothelium-independent relaxation of the porcine coronary artery which is dependent, in part, upon effects on the mitochondria. The effects on the mitochondria may lead to a reduction in calcium influx and hence relaxation of the blood vessel. - Highlights: • Simvastatin produces a relaxation of the porcine coronary artery. • This relaxation is inhibited by mitochondrial complex inhibitors. • Simvastatin alters mitochondrial membrane potential in intact blood vessels. • Simvastatin inhibits calcium influx in smooth muscle cells, prevented by a mitochondrial inhibitor. • Simvastatin-induced relaxations are dependent upon mitochondrial activity.« less

3D Navier-Stokes Flow Analysis for Shared and Distributed Memory MIMD Computers

DTIC Science & Technology

1992-09-15

arithmetical averaged density or Stefan -Boltzmann constant (= 5.67032 x 10-8 ) Oai+1/2 intermediate term for Harten-Yee fluxes - k, O’ constants for k...system of algebraic equations. These equations I are solved using point Gauss- Seidel relaxation. This relaxation scheme is modified to be a lower-upper...interaction of the radiation with the gas. The radiative heat flux per unit area is then I = -(T [EwT - awTdb] (19) Here a is the Stefan Boltzmann

Modelling viscoacoustic wave propagation with the lattice Boltzmann method.

PubMed

Xia, Muming; Wang, Shucheng; Zhou, Hui; Shan, Xiaowen; Chen, Hanming; Li, Qingqing; Zhang, Qingchen

2017-08-31

In this paper, the lattice Boltzmann method (LBM) is employed to simulate wave propagation in viscous media. LBM is a kind of microscopic method for modelling waves through tracking the evolution states of a large number of discrete particles. By choosing different relaxation times in LBM experiments and using spectrum ratio method, we can reveal the relationship between the quality factor Q and the parameter τ in LBM. A two-dimensional (2D) homogeneous model and a two-layered model are tested in the numerical experiments, and the LBM results are compared against the reference solution of the viscoacoustic equations based on the Kelvin-Voigt model calculated by finite difference method (FDM). The wavefields and amplitude spectra obtained by LBM coincide with those by FDM, which demonstrates the capability of the LBM with one relaxation time. The new scheme is relatively simple and efficient to implement compared with the traditional lattice methods. In addition, through a mass of experiments, we find that the relaxation time of LBM has a quantitative relationship with Q. Such a novel scheme offers an alternative forward modelling kernel for seismic inversion and a new model to describe the underground media.

A large coaxial reflection cell for broadband dielectric characterization of coarse-grained materials

NASA Astrophysics Data System (ADS)

Bore, Thierry; Bhuyan, Habibullah; Bittner, Tilman; Murgan, Vignesh; Wagner, Norman; Scheuermann, Alexander

2018-01-01

Knowledge of the frequency-dependent electromagnetic properties of coarse-grained materials is imperative for the successful application of high frequency electromagnetic measurement techniques for near and subsurface monitoring. This paper reports the design, calibration and application of a novel one-port large coaxial cell for broadband complex permittivity measurements of civil engineering materials. It was designed to allow the characterization of heterogeneous material with large aggregate dimensions (up to 28 mm) over a frequency range from 1 MHz-860 MHz. In the first step, the system parameters were calibrated using the measured scattering function in a perfectly known dielectric material in an optimization scheme. In the second step, the method was validated with measurements made on standard liquids. Then the performance of the cell was evaluated on a compacted coarse-grained soil. The dielectric spectra were obtained by means of fitting the measured scattering function using a transverse electromagnetic mode propagation model considering the frequency-dependent complex permittivity. Two scenarios were systematically analyzed and compared. The first scenario consisted of a broadband generalized dielectric relaxation model with two Cole-Cole type relaxation processes related to the interaction of the aqueous phase and the solid phase, a constant high frequency contribution as well as an apparent direct current conductivity term. The second scenario relied on a three-phase theoretical mixture equation which was used in a forward approach in order to calibrate the model. Both scenarios provide almost identical results for the broadband effective complex relative permittivity. The combination of both scenarios suggests the simultaneous estimation of water content, density, bulk and pore water conductivity for road base materials for in situ applications.

Effective channel estimation and efficient symbol detection for multi-input multi-output underwater acoustic communications

NASA Astrophysics Data System (ADS)

Ling, Jun

Achieving reliable underwater acoustic communications (UAC) has long been recognized as a challenging problem owing to the scarce bandwidth available and the reverberant spread in both time and frequency domains. To pursue high data rates, we consider a multi-input multi-output (MIMO) UAC system, and our focus is placed on two main issues regarding a MIMO UAC system: (1) channel estimation, which involves the design of the training sequences and the development of a reliable channel estimation algorithm, and (2) symbol detection, which requires interference cancelation schemes due to simultaneous transmission from multiple transducers. To enhance channel estimation performance, we present a cyclic approach for designing training sequences with good auto- and cross-correlation properties, and a channel estimation algorithm called the iterative adaptive approach (IAA). Sparse channel estimates can be obtained by combining IAA with the Bayesian information criterion (BIC). Moreover, we present sparse learning via iterative minimization (SLIM) and demonstrate that SLIM gives similar performance to IAA but at a much lower computational cost. Furthermore, an extension of the SLIM algorithm is introduced to estimate the sparse and frequency modulated acoustic channels. The extended algorithm is referred to as generalization of SLIM (GoSLIM). Regarding symbol detection, a linear minimum mean-squared error based detection scheme, called RELAX-BLAST, which is a combination of vertical Bell Labs layered space-time (V-BLAST) algorithm and the cyclic principle of the RELAX algorithm, is presented and it is shown that RELAX-BLAST outperforms V-BLAST. We show that RELAX-BLAST can be implemented efficiently by making use of the conjugate gradient method and diagonalization properties of circulant matrices. This fast implementation approach requires only simple fast Fourier transform operations and facilitates parallel implementations. The effectiveness of the proposed MIMO schemes is verified by both computer simulations and experimental results obtained by analyzing the measurements acquired in multiple in-water experiments.

A core-halo pattern of entropy creation in gravitational collapse

NASA Astrophysics Data System (ADS)

Wren, Andrew J.

2018-03-01

This paper presents a kinetic theory model of gravitational collapse due to a small perturbation. Solving the relevant equations yields a pattern of entropy destruction in a spherical core around the perturbation, and entropy creation in a surrounding halo. This indicates collisional "de-relaxation" in the core, and collisional relaxation in the halo. Core-halo patterns are ubiquitous in the astrophysics of gravitational collapse, and are found here without any of the prior assumptions of such a pattern usually made in analytical models. Motivated by this analysis, the paper outlines a possible scheme for identifying structure formation in a set of observations or a simulation. This scheme involves a choice of coarse-graining scale appropriate to the structure under consideration, and might aid exploration of hierarchical structure formation, supplementing the usual density-based methods for highlighting astrophysical and cosmological structure at various scales.

A core-halo pattern of entropy creation in gravitational collapse

NASA Astrophysics Data System (ADS)

Wren, Andrew J.

2018-07-01

This paper presents a kinetic theory model of gravitational collapse due to a small perturbation. Solving the relevant equations yields a pattern of entropy destruction in a spherical core around the perturbation, and entropy creation in a surrounding halo. This indicates collisional `de-relaxation' in the core, and collisional relaxation in the halo. Core-halo patterns are ubiquitous in the astrophysics of gravitational collapse and are found here without any of the prior assumptions of such a pattern usually made in analytical models. Motivated by this analysis, the paper outlines a possible scheme for identifying structure formation in a set of observations or a simulation. This scheme involves a choice of coarse-graining scale appropriate to the structure under consideration, and might aid exploration of hierarchical structure formation, supplementing the usual density-based methods for highlighting astrophysical and cosmological structure at various scales.

Significant difference in the dynamics between strong and fragile glass formers.

PubMed

Furukawa, Akira; Tanaka, Hajime

2016-11-01

Glass-forming liquids are often classified into strong glass formers with nearly Arrhenius behavior and fragile ones with super-Arrhenius behavior. We reveal a significant difference in the dynamics between these two types of glass formers through molecular dynamics simulations: In strong glass formers, the relaxation dynamics of density fluctuations is nondiffusive, whereas in fragile glass formers it exhibits diffusive behavior. We demonstrate that this distinction is a direct consequence of the fundamental difference in the underlying elementary relaxation process between these two dynamical classes of glass formers. For fragile glass formers, a density-exchange process proceeds the density relaxation, which takes place locally at the particle level in normal states but is increasingly cooperative and nonlocal as the temperature is lowered in supercooled states. On the other hand, in strong glass formers, such an exchange process is not necessary for density relaxation due to the presence of other local relaxation channels. Our finding provides a novel insight into Angell's classification scheme from a hydrodynamic perspective.

Intramolecular Hydrogen Bonding Restricts Gd-Aqua-Ligand Dynamics [The Day the Water Stood Still: Intramolecular Hydrogen Bonding to Restrict Gd-Aqua Ligand Dynamics

DOE PAGES

Boros, Eszter; Srinivas, Raja; Kim, Hee -Kyung; ...

2017-04-11

Aqua ligands can undergo rapid internal rotation about the M-O bond. For magnetic resonance contrast agents, this rotation results in diminished relaxivity. Herein, we show that an intramolecular hydrogen bond to the aqua ligand can reduce this internal rotation and increase relaxivity. Molecular modeling was used to design a series of four Gd complexes capable of forming an intramolecular H-bond to the coordinated water ligand, and these complexes had anomalously high relaxivities compared to similar complexes lacking a H-bond acceptor. Molecular dynamics simulations supported the formation of a stable intramolecular H-bond, while alternative hypotheses that could explain the higher relaxivitymore » were systematically ruled out. Finally, intramolecular H-bonding represents a useful strategy to limit internal water rotational motion and increase relaxivity of Gd complexes.« less

Implicit methods for the Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Yoon, S.; Kwak, D.

1990-01-01

Numerical solutions of the Navier-Stokes equations using explicit schemes can be obtained at the expense of efficiency. Conventional implicit methods which often achieve fast convergence rates suffer high cost per iteration. A new implicit scheme based on lower-upper factorization and symmetric Gauss-Seidel relaxation offers very low cost per iteration as well as fast convergence. High efficiency is achieved by accomplishing the complete vectorizability of the algorithm on oblique planes of sweep in three dimensions.

Efficiently explore the energy landscape of proteins in molecular dynamics simulations by amplifying collective motions

NASA Astrophysics Data System (ADS)

He, Jianbin; Zhang, Zhiyong; Shi, Yunyu; Liu, Haiyan

2003-08-01

We describe a method for efficient sampling of the energy landscape of a protein in atomic molecular dynamics simulations. A simulation is divided into alternatively occurring relaxation phases and excitation phases. In the relaxation phase (conventional simulation), we use a frequently updated reference structure and deviations from this reference structure to mark whether the system has been trapped in a local minimum. In that case, the simulation enters the excitation phase, during which a few slow collective modes of the system are coupled to a higher temperature bath. After the system has escaped from the minimum (also judged by deviations from the reference structure) the simulation reenters the relaxation phase. The collective modes are obtained from a coarse-grained Gaussian elastic network model. The scheme, which we call ACM-AME (amplified collective motion-assisted minimum escaping), is compared with conventional simulations as well as an alternative scheme that elevates the temperature of all degrees of freedom during the excitation phase (amplified overall motion-assisted minimum escaping, or AOM-AME). Comparison is made using simulations on four peptides starting from non-native extended or all helical structures. In terms of sampling low energy conformations and continuously sampling new conformations throughout a simulation, the ACM-AME scheme demonstrates very good performance while the AOM-AME scheme shows little improvement upon conventional simulations. Limited success is achieved in producing structures close to the native structures of the peptides: for an S-peptide analog, the ACM-AME approach is able to reproduce its native helical structure, and starting from an all-helical structure of the villin headpiece subdomain (HP-36) in implicit solvent, two out of three 150 ns ACM-AME runs are able to sample structures with 3-4 Å backbone root-mean-square deviations from the nuclear magnetic resonance structure of the protein.

Diablo 2.0: A modern DNS/LES code for the incompressible NSE leveraging new time-stepping and multigrid algorithms

NASA Astrophysics Data System (ADS)

Cavaglieri, Daniele; Bewley, Thomas; Mashayek, Ali

2015-11-01

We present a new code, Diablo 2.0, for the simulation of the incompressible NSE in channel and duct flows with strong grid stretching near walls. The code leverages the fractional step approach with a few twists. New low-storage IMEX (implicit-explicit) Runge-Kutta time-marching schemes are tested which are superior to the traditional and widely-used CN/RKW3 (Crank-Nicolson/Runge-Kutta-Wray) approach; the new schemes tested are L-stable in their implicit component, and offer improved overall order of accuracy and stability with, remarkably, similar computational cost and storage requirements. For duct flow simulations, our new code also introduces a new smoother for the multigrid solver for the pressure Poisson equation. The classic approach, involving alternating-direction zebra relaxation, is replaced by a new scheme, dubbed tweed relaxation, which achieves the same convergence rate with roughly half the computational cost. The code is then tested on the simulation of a shear flow instability in a duct, a classic problem in fluid mechanics which has been the object of extensive numerical modelling for its role as a canonical pathway to energetic turbulence in several fields of science and engineering.

Implicit flux-split schemes for the Euler equations

NASA Technical Reports Server (NTRS)

Thomas, J. L.; Walters, R. W.; Van Leer, B.

1985-01-01

Recent progress in the development of implicit algorithms for the Euler equations using the flux-vector splitting method is described. Comparisons of the relative efficiency of relaxation and spatially-split approximately factored methods on a vector processor for two-dimensional flows are made. For transonic flows, the higher convergence rate per iteration of the Gauss-Seidel relaxation algorithms, which are only partially vectorizable, is amply compensated for by the faster computational rate per iteration of the approximately factored algorithm. For supersonic flows, the fully-upwind line-relaxation method is more efficient since the numerical domain of dependence is more closely matched to the physical domain of dependence. A hybrid three-dimensional algorithm using relaxation in one coordinate direction and approximate factorization in the cross-flow plane is developed and applied to a forebody shape at supersonic speeds and a swept, tapered wing at transonic speeds.

Is Relaxation Training Effective in the Treatment of Clinical Depression?

ERIC Educational Resources Information Center

Beaty, Lee A.

The process of relaxation is a complex triarchic phenomenon that incorporates behavioral, cognitive, and physiological components. Existing literature is surveyed in order to determine the efficacy of treating various forms of depression with cognitive-behavioral relaxation strategies. Relaxation training has been shown to be effective in treating…

Correspondence between quantization schemes for two-player nonzero-sum games and CNOT complexity

NASA Astrophysics Data System (ADS)

Vijayakrishnan, V.; Balakrishnan, S.

2018-05-01

The well-known quantization schemes for two-player nonzero-sum games are Eisert-Wilkens-Lewenstein scheme and Marinatto-Weber scheme. In this work, we establish the connection between the two schemes from the perspective of quantum circuits. Further, we provide the correspondence between any game quantization schemes and the CNOT complexity, where CNOT complexity is up to the local unitary operations. While CNOT complexity is known to be useful in the analysis of universal quantum circuit, in this work, we find its applicability in quantum game theory.

A New Bis(aquated) High Relaxivity Mn(II) Complex as an Alternative to Gd(III)-Based MRI Contrast Agent.

PubMed

Phukan, Bedika; Mukherjee, Chandan; Goswami, Upashi; Sarmah, Amrit; Mukherjee, Subhajit; Sahoo, Suban K; Moi, Sankar Ch

2018-03-05

Disclosed here are a piperazine, a pyridine, and two carboxylate groups containing pentadentate ligand H 2 pmpa and its corresponding water-soluble Mn(II) complex (1). DFT-based structural optimization implied that the complex had pentagonal bipyramidal geometry where the axial positions were occupied by two water molecules, and the equatorial plane was constituted by the ligand ON 3 O donor set. Thus, a bis(aquated) disc-like Mn(II) complex has been synthesized. The complex showed higher stability compared with Mn(II)-EDTA complex [log K MnL = 14.29(3)] and showed a very high r 1 relaxivity value of 5.88 mM -1 s -1 at 1.41 T, 25 °C, and pH = 7.4. The relaxivity value remained almost unaffected by the pH of the medium in the range of 6-10. Although the presence of 200 equiv of fluoride and bicarbonate anions did not affect the relaxivity value appreciably, an increase in the value was noticed in the presence of phosphate anion due to slow tumbling of the complex. Cell viability measurements, as well as phantom MR images using clinical MRI imager, consolidated the possible candidature of complex 1 as a positive contrast agent.

An Upwind Multigrid Algorithm for Calculating Flows on Unstructured Grids

NASA Technical Reports Server (NTRS)

Bonhaus, Daryl L.

1993-01-01

An algorithm is described that calculates inviscid, laminar, and turbulent flows on triangular meshes with an upwind discretization. A brief description of the base solver and the multigrid implementation is given, followed by results that consist mainly of convergence rates for inviscid and viscous flows over a NACA four-digit airfoil section. The results show that multigrid does accelerate convergence when the same relaxation parameters that yield good single-grid performance are used; however, larger gains in performance can be realized by doing less work in the relaxation scheme.

Orbital breathing effects in the computation of x-ray d -ion spectra in solids by ab initio wave-function-based methods

DOE PAGES

Bogdanov, Nikolay A.; Bisogni, Valentina; Kraus, Roberto; ...

2016-11-21

In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here, we set up an ab initio computational scheme that explicitly accounts for such physics in the calculation of x-ray absorption and resonant inelastic x-ray scattering spectra. Good agreement is found with experimental transition-metal L-edge data for the strongly correlated d 9 cuprate Li 2CuO 2, for which we also determine the absolute scattering intensities. The newly developed methodology opens the way for the investigation of even more complex d n electronicmore » structures of group VI B to VIII B correlated oxide compounds.« less

Complete 13C NMR chemical shifts assignment for cholesterol crystals by combined CP-MAS spectral editing and ab initio GIPAW calculations with dispersion forces.

PubMed

Küçükbenli, Emine; Sonkar, Kanchan; Sinha, Neeraj; de Gironcoli, Stefano

2012-04-12

We report here the first fully ab initio determination of (13)C NMR spectra for several crystal structures of cholesterol, observed in various biomaterials. We combine Gauge-Including Projector Augmented Waves (GIPAW) calculations at relaxed structures, fully including dispersion forces, with Magic Angle Spinning Solid State NMR experiments and spectral editing to achieve a detailed interpretation of the complex NMR spectra of cholesterol crystals. By introducing an environment-dependent secondary referencing scheme in our calculations, not only do we reproduce the characteristic spectral features of the different crystalline polymorphs, thus clearly discriminating among them, but also closely represent the spectrum in the region of several highly overlapping peaks. This, in combination with spectral editing, allows us to provide a complete peak assignment for monohydrate (ChM) and low-temperature anhydrous (ChAl) crystal polymorphs. Our results show that the synergy between ab initio calculations and refined experimental techniques can be exploited for an accurate and efficient NMR crystallography of complex systems of great interest for biomaterial studies. The method is general in nature and can be applied for studies of various complex biomaterials.

Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes [Structural Relaxation and Dynamics of Ionic-Neutral Block Copolymer Surfactant Complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G.

Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this paper, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species andmore » the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.« less

Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes [Structural Relaxation and Dynamics of Ionic-Neutral Block Copolymer Surfactant Complexes

DOE PAGES

Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G.; ...

2017-06-21

Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this paper, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species andmore » the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.« less

Relaxation-based distance measurements between a nitroxide and a lanthanide spin label

NASA Astrophysics Data System (ADS)

Jäger, H.; Koch, A.; Maus, V.; Spiess, H. W.; Jeschke, G.

2008-10-01

Distance measurements by electron paramagnetic resonance techniques between labels attached to biomacromolecules provide structural information on systems that cannot be crystallized or are too large to be characterized by NMR methods. However, existing techniques are limited in their distance range and sensitivity. It is anticipated by theoretical considerations that these limits could be extended by measuring the enhancement of longitudinal relaxation of a nitroxide label due to a lanthanide complex label at cryogenic temperatures. The relaxivity of the dysprosium complex with the macrocyclic ligand DOTA can be determined without direct measurements of longitudinal relaxation rates of the lanthanide and without recourse to model compounds with well defined distance by analyzing the dependence of relaxation enhancement on either temperature or concentration in homogeneous glassy frozen solutions. Relaxivities determined by the two calibration techniques are in satisfying agreement with each other. Error sources for both techniques are examined. A distance of about 2.7 nm is measured in a model compound of the type nitroxide-spacer-lanthanide complex and is found in good agreement with the distance in a modeled structure. Theoretical considerations suggest that an increase of the upper distance limit requires measurements at lower fields and temperatures.

An improved scheme for Flip-OFDM based on Hartley transform in short-range IM/DD systems.

PubMed

Zhou, Ji; Qiao, Yaojun; Cai, Zhuo; Ji, Yuefeng

2014-08-25

In this paper, an improved Flip-OFDM scheme is proposed for IM/DD optical systems, where the modulation/demodulation processing takes advantage of the fast Hartley transform (FHT) algorithm. We realize the improved scheme in one symbol period while conventional Flip-OFDM scheme based on fast Fourier transform (FFT) in two consecutive symbol periods. So the complexity of many operations in improved scheme is half of that in conventional scheme, such as CP operation, polarity inversion and symbol delay. Compared to FFT with complex input constellation, the complexity of FHT with real input constellation is halved. The transmission experiment over 50-km SSMF has been realized to verify the feasibility of improved scheme. In conclusion, the improved scheme has the same BER performance with conventional scheme, but great superiority on complexity.

Development of upwind schemes for the Euler equations

NASA Technical Reports Server (NTRS)

Chakravarthy, Sukumar R.

1987-01-01

Described are many algorithmic and computational aspects of upwind schemes and their second-order accurate formulations based on Total-Variation-Diminishing (TVD) approaches. An operational unification of the underlying first-order scheme is first presented encompassing Godunov's, Roe's, Osher's, and Split-Flux methods. For higher order versions, the preprocessing and postprocessing approaches to constructing TVD discretizations are considered. TVD formulations can be used to construct relaxation methods for unfactored implicit upwind schemes, which in turn can be exploited to construct space-marching procedures for even the unsteady Euler equations. A major part of the report describes time- and space-marching procedures for solving the Euler equations in 2-D, 3-D, Cartesian, and curvilinear coordinates. Along with many illustrative examples, several results of efficient computations on 3-D supersonic flows with subsonic pockets are presented.

Controllable high-fidelity quantum state transfer and entanglement generation in circuit QED.

PubMed

Xu, Peng; Yang, Xu-Chen; Mei, Feng; Xue, Zheng-Yuan

2016-01-25

We propose a scheme to realize controllable quantum state transfer and entanglement generation among transmon qubits in the typical circuit QED setup based on adiabatic passage. Through designing the time-dependent driven pulses applied on the transmon qubits, we find that fast quantum sate transfer can be achieved between arbitrary two qubits and quantum entanglement among the qubits also can also be engineered. Furthermore, we numerically analyzed the influence of the decoherence on our scheme with the current experimental accessible systematical parameters. The result shows that our scheme is very robust against both the cavity decay and qubit relaxation, the fidelities of the state transfer and entanglement preparation process could be very high. In addition, our scheme is also shown to be insensitive to the inhomogeneous of qubit-resonator coupling strengths.

Transition Metal Complex/Polymer Systems as Optical Limiting Materials

DTIC Science & Technology

2013-05-01

make other ligands that have a higher degree of structural rigidity, thereby removing many low frequency modes for nonradiative relaxation from the...Earlier it was mentioned that the BDPZ ligand was prepared as a means of decreasing the nonradiative relaxation rate of the complexes through

Optimizing the relaxivity of GdIII complexes appended to InP/ZnS quantum dots by linker tuning.

PubMed

Stasiuk, Graeme J; Tamang, Sudarsan; Imbert, Daniel; Gateau, Christelle; Reiss, Peter; Fries, Pascal; Mazzanti, Marinella

2013-06-21

Three bimodal MRI/optical nanosized contrast agents with high per-nanoparticle relaxivity (up to 2523 mM(-1) s(-1) at 35 MHz and 932 mM(-1) s(-1) at 200 MHz) have been prepared connecting up to 115 tris-aqua Gd(III) complexes to fluorescent non-toxic InP/ZnS quantum dots. The structure of the linker has an important effect on the relaxivity of the final multimeric contrast agent.

Distributed Relaxation for Conservative Discretizations

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.

2001-01-01

A multigrid method is defined as having textbook multigrid efficiency (TME) if the solutions to the governing system of equations are attained in a computational work that is a small (less than 10) multiple of the operation count in one target-grid residual evaluation. The way to achieve this efficiency is the distributed relaxation approach. TME solvers employing distributed relaxation have already been demonstrated for nonconservative formulations of high-Reynolds-number viscous incompressible and subsonic compressible flow regimes. The purpose of this paper is to provide foundations for applications of distributed relaxation to conservative discretizations. A direct correspondence between the primitive variable interpolations for calculating fluxes in conservative finite-volume discretizations and stencils of the discretized derivatives in the nonconservative formulation has been established. Based on this correspondence, one can arrive at a conservative discretization which is very efficiently solved with a nonconservative relaxation scheme and this is demonstrated for conservative discretization of the quasi one-dimensional Euler equations. Formulations for both staggered and collocated grid arrangements are considered and extensions of the general procedure to multiple dimensions are discussed.

Toxicology and pharmacology of some ruthenium compounds: Vascular smooth muscle relaxation by nitrosyl derivatives of ruthenium and iridium.

PubMed

Kruszyna, H; Kruszyna, R; Hurst, J; Smith, R P

1980-07-01

A series of compounds were synthesized from ruthenium trichloride, and their ip LD50s were determined in mice: pentamminenitrosylruthenium(II) chloride, 8.9; chloronitrobis(2,2'-dipyridyl)ruthenium(II), 55;dichlorobis(2,2'-dipyridyl)ruthenium(II), 63; ruthenium trichloride, 108; and potassium pentachloronitrosylruthenate(II), 127 mg/kg. The two bis-bipyridyl complexes produced death in convulsions within minutes, whereas the remaining compounds resulted in long, debilitating courses with death occurring in 4-7d. When given in massive overdoses, however, the compounds with inorganic ligands also produced rapid convulsive death in mice, and when given iv to anesthetized cats, they produced respiratory arrest. The major toxic effects of all the complexes appeared to be due to the metal and not to its associated ligands. Only complexes having nitrosyl ligand specifically relaxed vascular smooth muscle. Potassium pentabromoiridate(III) also relaxed rabbit aortic strips that had been contracted by adrenergic agonists, but potassium pentachloroiridate(III) did not. None of the complexes was as active as nitroprusside in relaxing aortic strips or in decreasing arterial blood pressure in cats. No compound tested was as potent as cisplatin in antitumor activity. The pentamminenitrosylruthenium(II) complex also relaxed guinea pig ileum and frog rectus abdominus when these isolated muscles had been contracted by acetylcho line. It appears that these organoruthenium compounds may produce death in central respiratory arrest, as do the inorganic complexes when given iv or ip in massive overdoses. In minimally lethal doses, the complexes with inorganic ligands may affect a variety of contractile tissues, perhaps by a general mechanism involving Ca. These complexes are apt to be generally cytotoxic as well.

Comparison of Node-Centered and Cell-Centered Unstructured Finite-Volume Discretizations: Inviscid Fluxes

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.

2010-01-01

Cell-centered and node-centered approaches have been compared for unstructured finite-volume discretization of inviscid fluxes. The grids range from regular grids to irregular grids, including mixed-element grids and grids with random perturbations of nodes. Accuracy, complexity, and convergence rates of defect-correction iterations are studied for eight nominally second-order accurate schemes: two node-centered schemes with weighted and unweighted least-squares (LSQ) methods for gradient reconstruction and six cell-centered schemes two node-averaging with and without clipping and four schemes that employ different stencils for LSQ gradient reconstruction. The cell-centered nearest-neighbor (CC-NN) scheme has the lowest complexity; a version of the scheme that involves smart augmentation of the LSQ stencil (CC-SA) has only marginal complexity increase. All other schemes have larger complexity; complexity of node-centered (NC) schemes are somewhat lower than complexity of cell-centered node-averaging (CC-NA) and full-augmentation (CC-FA) schemes. On highly anisotropic grids typical of those encountered in grid adaptation, discretization errors of five of the six cell-centered schemes converge with second order on all tested grids; the CC-NA scheme with clipping degrades solution accuracy to first order. The NC schemes converge with second order on regular and/or triangular grids and with first order on perturbed quadrilaterals and mixed-element grids. All schemes may produce large relative errors in gradient reconstruction on grids with perturbed nodes. Defect-correction iterations for schemes employing weighted least-square gradient reconstruction diverge on perturbed stretched grids. Overall, the CC-NN and CC-SA schemes offer the best options of the lowest complexity and secondorder discretization errors. On anisotropic grids over a curved body typical of turbulent flow simulations, the discretization errors converge with second order and are small for the CC-NN, CC-SA, and CC-FA schemes on all grids and for NC schemes on triangular grids; the discretization errors of the CC-NA scheme without clipping do not converge on irregular grids. Accurate gradient reconstruction can be achieved by introducing a local approximate mapping; without approximate mapping, only the NC scheme with weighted LSQ method provides accurate gradients. Defect correction iterations for the CC-NA scheme without clipping diverge; for the NC scheme with weighted LSQ method, the iterations either diverge or converge very slowly. The best option in curved geometries is the CC-SA scheme that offers low complexity, second-order discretization errors, and fast convergence.

Relaxation time estimation in surface NMR

DOEpatents

Grunewald, Elliot D.; Walsh, David O.

2017-03-21

NMR relaxation time estimation methods and corresponding apparatus generate two or more alternating current transmit pulses with arbitrary amplitudes, time delays, and relative phases; apply a surface NMR acquisition scheme in which initial preparatory pulses, the properties of which may be fixed across a set of multiple acquisition sequence, are transmitted at the start of each acquisition sequence and are followed by one or more depth sensitive pulses, the pulse moments of which are varied across the set of multiple acquisition sequences; and apply processing techniques in which recorded NMR response data are used to estimate NMR properties and the relaxation times T.sub.1 and T.sub.2* as a function of position as well as one-dimensional and two-dimension distributions of T.sub.1 versus T.sub.2* as a function of subsurface position.

Performance investigation on dissipative dielectric elastomer generators with a triangular energy harvesting scheme

NASA Astrophysics Data System (ADS)

Fan, Peng; Chen, Hualing; Li, Bo; Wang, Yongquan

2017-11-01

In this letter, a theoretical framework describing an energy harvesting cycle including the loss of tension (LT) process is proposed to investigate the energy harvesting performance of a dielectric elastomer generator (DEG) with a triangular energy harvesting scheme by considering material viscosity and leakage current. As the external force that is applied to the membrane decreases, the membrane is relaxed. When the external force decreases to zero, the condition is known as LT. Then the membrane undergoing LT can further relax, which is referred to as the LT process. The LT process is usually ignored in theoretical analysis but observed from energy harvesting experiments of DEGs. It is also studied how shrinking time and transfer capacitor affect the energy conversion of a DEG. The results indicate that energy density and conversion efficiency can be simultaneously improved by choosing appropriate shrinking time and transfer capacitor to optimize the energy harvesting cycle. The results and methods are expected to provide guidelines for the optimal design and assessment of DEGs.

Parallel iterative solution for h and p approximations of the shallow water equations

USGS Publications Warehouse

Barragy, E.J.; Walters, R.A.

1998-01-01

A p finite element scheme and parallel iterative solver are introduced for a modified form of the shallow water equations. The governing equations are the three-dimensional shallow water equations. After a harmonic decomposition in time and rearrangement, the resulting equations are a complex Helmholz problem for surface elevation, and a complex momentum equation for the horizontal velocity. Both equations are nonlinear and the resulting system is solved using the Picard iteration combined with a preconditioned biconjugate gradient (PBCG) method for the linearized subproblems. A subdomain-based parallel preconditioner is developed which uses incomplete LU factorization with thresholding (ILUT) methods within subdomains, overlapping ILUT factorizations for subdomain boundaries and under-relaxed iteration for the resulting block system. The method builds on techniques successfully applied to linear elements by introducing ordering and condensation techniques to handle uniform p refinement. The combined methods show good performance for a range of p (element order), h (element size), and N (number of processors). Performance and scalability results are presented for a field scale problem where up to 512 processors are used. ?? 1998 Elsevier Science Ltd. All rights reserved.

Mechanisms for ductus arteriosus closure.

PubMed

Coceani, Flavio; Baragatti, Barbara

2012-04-01

Closure of the ductus arteriosus at birth is a complex phenomenon being conditioned by antenatal events and progressing in preprogrammed steps. Functional at first, narrowing of the vessel is determined by 2 overlapping processes--removal of the prostaglandin E(2)-based relaxation sustaining prenatal patency and activation of a constrictor mechanism by the natural rise in blood oxygen tension. Two schemes have been proposed for oxygen action--one involving a cytochrome P450 hemoprotein (sensor)/endothelin-1 (effector) complex and the other a set of voltage-gated K(+) channels. These proposals, however, are not mutually exclusive. Structural closure follows the constriction through a remodeling process initiated antenatally with the development of intimal cushions and completed postnatally by a host of humoral and mechanical stimuli. Research in this area has already provided clinical applications. Nevertheless, management of premature infants with persistent ductus remains troublesome and calls for an alternative approach to the prostaglandin E(2) inhibitors now in use. Studies in progress on the oxygen-sensing system may lead to a definitive solution for this problem. Copyright © 2012 Elsevier Inc. All rights reserved.

Tuning the non-covalent confinement of Gd(III) complexes in silica nanoparticles for high T1-weighted MR imaging capability.

PubMed

Fedorenko, Svetlana V; Grechkina, Svetlana L; Mustafina, Asiya R; Kholin, Kirill V; Stepanov, Alexey S; Nizameev, Irek R; Ismaev, Ildus E; Kadirov, Marsil K; Zairov, Rustem R; Fattakhova, Alfia N; Amirov, Rustem R; Soloveva, Svetlana E

2017-01-01

The present work introduces deliberate synthesis of Gd(III)-doped silica nanoparticles with high relaxivity at magnetic field strengths below 1.5T. Modified microemulsion water-in-oil procedure was used in order to achieve superficial localization of Gd(III) complexes within 40-55nm sized silica spheres. The relaxivities of the prepared nanoparticles were measured at 0.47, 1.41 and 1.5T with the use of both NMR analyzer and whole body NMR scanner. Longitudinal relaxivities of the obtained silica nanoparticles reveal significant dependence on the confinement mode, changing from 4.1 to 49.6mM -1 s -1 at 0.47T when the localization of Gd(III) complexes changes from core to superficial zones of the silica spheres. The results highlight predominant contribution of the complexes located close to silica/water interface to the relaxivity of the nanoparticles. Low effect of blood proteins on the relaxivity in the aqueous colloids of the nanoparticles was exemplified by serum bovine albumin. T 1 - weighted MRI data indicate that the nanoparticles provide strong positive contrast at 1.5T, which along with low cytotoxicity effect make a good basis for their application as contrast agents. Copyright © 2016 Elsevier B.V. All rights reserved.

Dielectric relaxation studies of binary mixture of β-picoline and methanol using time domain reflectometry at different temperatures

NASA Astrophysics Data System (ADS)

Trivedi, C. M.; Rana, V. A.; Hudge, P. G.; Kumbharkhane, A. C.

2016-08-01

Complex permittivity spectra of binary mixtures of varying concentrations of β-picoline and Methanol (MeOH) have been obtained using time domain reflectometry (TDR) technique over frequency range 10 MHz to 25 GHz at 283.15, 288.15, 293.15 and 298.15 K temperatures. The dielectric relaxation parameters namely static permittivity (ɛ0), high frequency limit permittivity (ɛ∞1) and the relaxation time (τ) were determined by fitting complex permittivity data to the single Debye/Cole-Davidson model. Complex nonlinear least square (CNLS) fitting procedure was carried out using LEVMW software. The excess permittivity (ɛ0E) and the excess inverse relaxation time (1/τ)E which contain information regarding molecular structure and interaction between polar-polar liquids were also determined. From the experimental data, parameters such as effective Kirkwood correlation factor (geff), Bruggeman factor (fB) and some thermo dynamical parameters have been calculated. Excess parameters were fitted to the Redlich-Kister polynomial equation. The values of static permittivity and relaxation time increase nonlinearly with increase in the mol-fraction of MeOH at all temperatures. The values of excess static permittivity (ɛ0E) and the excess inverse relaxation time (1/τ)E are negative for the studied β-picoline — MeOH system at all temperatures.

Iterative algorithm for reconstructing rotationally asymmetric surface deviation with pixel-level spatial resolution

NASA Astrophysics Data System (ADS)

Quan, Haiyang; Wu, Fan; Hou, Xi

2015-10-01

New method for reconstructing rotationally asymmetric surface deviation with pixel-level spatial resolution is proposed. It is based on basic iterative scheme and accelerates the Gauss-Seidel method by introducing an acceleration parameter. This modified Successive Over-relaxation (SOR) is effective for solving the rotationally asymmetric components with pixel-level spatial resolution, without the usage of a fitting procedure. Compared to the Jacobi and Gauss-Seidel method, the modified SOR method with an optimal relaxation factor converges much faster and saves more computational costs and memory space without reducing accuracy. It has been proved by real experimental results.

Strained layer relaxation effect on current crowding and efficiency improvement of GaN based LED

NASA Astrophysics Data System (ADS)

Aurongzeb, Deeder

2012-02-01

Efficiency droop effect of GaN based LED at high power and high temperature is addressed by several groups based on career delocalization and photon recycling effect(radiative recombination). We extend the previous droop models to optical loss parameters. We correlate stained layer relaxation at high temperature and high current density to carrier delocalization. We propose a third order model and show that Shockley-Hall-Read and Auger recombination effect is not enough to account for the efficiency loss. Several strained layer modification scheme is proposed based on the model.

Optimizing Water Exchange Rates and Rotational Mobility for High-Relaxivity of a Novel Gd-DO3A Derivative Complex Conjugated to Inulin as Macromolecular Contrast Agents for MRI.

PubMed

Granato, Luigi; Vander Elst, Luce; Henoumont, Celine; Muller, Robert N; Laurent, Sophie

2018-02-01

Thanks to the understanding of the relationships between the residence lifetime τ M of the coordinated water molecules to macrocyclic Gd-complexes and the rotational mobility τ R of these structures, and according to the theory for paramagnetic relaxation, it is now possible to design macromolecular contrast agents with enhanced relaxivities by optimizing these two parameters through ligand structural modification. We succeeded in accelerating the water exchange rate by inducing steric compression around the water binding site, and by removing the amide function from the DOTA-AA ligand [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid mono(p-aminoanilide)] (L) previously designed. This new ligand 10[2(1-oxo-1-p-propylthioureidophenylpropyl]-1,4,7,10-tetraazacyclodecane-1,4,7-tetraacetic acid (L 1 ) was then covalently conjugated to API [O-(aminopropyl)inulin] to get the complex API-(GdL 1 )x with intent to slow down the rotational correlation time (τ R ) of the macromolecular complex. The evaluation of the longitudinal relaxivity at different magnetic fields and the study of the 17 O-NMR at variable temperature of the low-molecular-weight compound (GdL 1 ) showed a slight decrease of the τ M value (τM310 = 331 ns vs. τM310 = 450 ns for the GdL complex). Consequently to the increase of the size of the API-(GdL 1 )x complex, the rotational correlation time becomes about 360 times longer compared to the monomeric GdL 1 complex (τ R  = 33,700 ps), which results in an enhanced proton relaxivity. © 2018 Wiley-VHCA AG, Zurich, Switzerland.

An optimized transversely isotropic, hyper-poro-viscoelastic finite element model of the meniscus to evaluate mechanical degradation following traumatic loading

PubMed Central

Wheatley, Benjamin B.; Fischenich, Kristine M.; Button, Keith D.; Haut, Roger C.; Haut Donahue, Tammy L.

2015-01-01

Inverse finite element (FE) analysis is an effective method to predict material behavior, evaluate mechanical properties, and study differences in biological tissue function. The meniscus plays a key role in load distribution within the knee joint and meniscal degradation is commonly associated with the onset of osteoarthritis. In the current study, a novel transversely isotropic hyper-poro-viscoelastic constitutive formulation was incorporated in a FE model to evaluate changes in meniscal material properties following tibiofemoral joint impact. A non-linear optimization scheme was used to fit the model output to indentation relaxation experimental data. This study is the first to investigate rate of relaxation in healthy versus impacted menisci. Stiffness was found to be decreased (p=0.003), while the rate of tissue relaxation increased (p=0.010) at twelve weeks post impact. Total amount of relaxation, however, did not change in the impacted tissue (p=0.513). PMID:25776872

Evaluation of a Multigrid Scheme for the Incompressible Navier-Stokes Equations

NASA Technical Reports Server (NTRS)

Swanson, R. C.

2004-01-01

A fast multigrid solver for the steady, incompressible Navier-Stokes equations is presented. The multigrid solver is based upon a factorizable discrete scheme for the velocity-pressure form of the Navier-Stokes equations. This scheme correctly distinguishes between the advection-diffusion and elliptic parts of the operator, allowing efficient smoothers to be constructed. To evaluate the multigrid algorithm, solutions are computed for flow over a flat plate, parabola, and a Karman-Trefftz airfoil. Both nonlifting and lifting airfoil flows are considered, with a Reynolds number range of 200 to 800. Convergence and accuracy of the algorithm are discussed. Using Gauss-Seidel line relaxation in alternating directions, multigrid convergence behavior approaching that of O(N) methods is achieved. The computational efficiency of the numerical scheme is compared with that of Runge-Kutta and implicit upwind based multigrid methods.

Controllable high-fidelity quantum state transfer and entanglement generation in circuit QED

PubMed Central

Xu, Peng; Yang, Xu-Chen; Mei, Feng; Xue, Zheng-Yuan

2016-01-01

We propose a scheme to realize controllable quantum state transfer and entanglement generation among transmon qubits in the typical circuit QED setup based on adiabatic passage. Through designing the time-dependent driven pulses applied on the transmon qubits, we find that fast quantum sate transfer can be achieved between arbitrary two qubits and quantum entanglement among the qubits also can also be engineered. Furthermore, we numerically analyzed the influence of the decoherence on our scheme with the current experimental accessible systematical parameters. The result shows that our scheme is very robust against both the cavity decay and qubit relaxation, the fidelities of the state transfer and entanglement preparation process could be very high. In addition, our scheme is also shown to be insensitive to the inhomogeneous of qubit-resonator coupling strengths. PMID:26804326

Preliminary study of the use of the STAR-100 computer for transonic flow calculations

NASA Technical Reports Server (NTRS)

Keller, J. D.; Jameson, A.

1977-01-01

An explicit method for solving the transonic small-disturbance potential equation is presented. This algorithm, which is suitable for the new vector-processor computers such as the CDC STAR-100, is compared to successive line over-relaxation (SLOR) on a simple test problem. The convergence rate of the explicit scheme is slower than that of SLOR, however, the efficiency of the explicit scheme on the STAR-100 computer is sufficient to overcome the slower convergence rate and allow an overall speedup compared to SLOR on the CYBER 175 computer.

Use of corrected centrifugal sudden approximations for the calculation of effective cross sections. II. The N sub 2 --He system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thachuk, M.; McCourt, F.R.W.

1991-09-15

A series of centrifugal sudden (CS) and infinite-order sudden (IOS) approximations together with their corrected versions, respectively, the corrected centrifugal sudden (CCS) and corrected infinite-order sudden (CIOS) approximations, originally introduced by McLenithan and Secrest (J. Chem. Phys. {bold 80}, 2480 (1987)), have been compared with the close-coupled (CC) method for the N{sub 2}--He interaction. This extends previous work using the H{sub 2}--He system (J. Chem. Phys. {bold 93}, 3931 (1990)) to an interaction which is more anisotropic and more classical in nature. A set of eleven energy dependent cross sections, including both relaxation and production types, has been calculated usingmore » the {ital LF}- and {ital LA}-labeling schemes for the CS approximation, as well as the {ital KI}-, {ital KF}-, {ital KA}-, and {ital KM}-labeling schemes for the IOS approximation. The latter scheme is defined as {ital KM}={ital K}=max({ital k}{sub {ital j}},{ital k}{sub {ital j}{sub {ital I}}}). Further, a number of temperature dependent cross sections formed from thermal averages of the above set have also been compared at 100 and 200 K. These comparisons have shown that the CS approximation produced accurate results for relaxation type cross sections regardless of the {ital L}-labeling scheme chosen, but inaccurate results for production type cross sections. Further, except for one particular cross section, the CCS approximation did not generally improve the accuracy of the CS results using either the {ital LF}- or {ital LA}-labeling schemes. The accuracy of the IOS results vary greatly between the cross sections with the most accurate values given by the {ital KM}-labeling scheme. The CIOS approximation generally increases the accuracy of the corresponding IOS results but does not completely eliminate the errors associated with them.« less

On the lorentzian versus Gaussian character of time-domain spin-echo signals from the brain as sampled by means of gradient-echoes: Implications for quantitative transverse relaxation studies.

PubMed

Mulkern, Robert V; Balasubramanian, Mukund; Mitsouras, Dimitrios

2014-07-30

To determine whether Lorentzian or Gaussian intra-voxel frequency distributions are better suited for modeling data acquired with gradient-echo sampling of single spin-echoes for the simultaneous characterization of irreversible and reversible relaxation rates. Clinical studies (e.g., of brain iron deposition) using such acquisition schemes have typically assumed Lorentzian distributions. Theoretical expressions of the time-domain spin-echo signal for intra-voxel Lorentzian and Gaussian distributions were used to fit data from a human brain scanned at both 1.5 Tesla (T) and 3T, resulting in maps of irreversible and reversible relaxation rates for each model. The relative merits of the Lorentzian versus Gaussian model were compared by means of quality of fit considerations. Lorentzian fits were equivalent to Gaussian fits primarily in regions of the brain where irreversible relaxation dominated. In the multiple brain regions where reversible relaxation effects become prominent, however, Gaussian fits were clearly superior. The widespread assumption that a Lorentzian distribution is suitable for quantitative transverse relaxation studies of the brain should be reconsidered, particularly at 3T and higher field strengths as reversible relaxation effects become more prominent. Gaussian distributions offer alternate fits of experimental data that should prove quite useful in general. Magn Reson Med, 2014. © 2014 Wiley Periodicals, Inc. © 2014 Wiley Periodicals, Inc.

An upwind, kinetic flux-vector splitting method for flows in chemical and thermal non-equilibrium

NASA Technical Reports Server (NTRS)

Eppard, W. M.; Grossman, B.

1993-01-01

We have developed new upwind kinetic difference schemes for flows with non-equilibrium thermodynamics and chemistry. These schemes are derived from the Boltzmann equation with the resulting Euler schemes developed as moments of the discretized Boltzmann scheme with a locally Maxwellian velocity distribution. Splitting the velocity distribution at the Boltzmann level is seen to result in a flux-split Euler scheme and is called Kinetic Flux Vector Splitting (KFVS). Extensions to flows with finite-rate chemistry and vibrational relaxation is accomplished utilizing nonequilibrium kinetic theory. Computational examples are presented comparing KFVS with the schemes of Van Leer and Roe for a quasi-one-dimensional flow through a supersonic diffuser, inviscid flow through two-dimensional inlet, and viscous flow over a cone at zero angle-of-attack. Calculations are also shown for the transonic flow over a bump in a channel and the transonic flow over an NACA 0012 airfoil. The results show that even though the KFVS scheme is a Riemann solver at the kinetic level, its behavior at the Euler level is more similar to the existing flux-vector splitting algorithms than to the flux-difference splitting scheme of Roe.

Acceleration of protons to above 6 MeV using H2O "snow" nanowire targets

NASA Astrophysics Data System (ADS)

Pomerantz, I.; Schleifer, E.; Nahum, E.; Eisenmann, S.; Botton, M.; Gordon, D.; Sprangel, P.; Zigler, A.

2012-07-01

A scheme is presented for using H2O "snow" nanowire targets for the generation of fast protons. This novel method may relax the requirements for very high laser intensities, thus reducing the size and cost of laser based ion acceleration system.

Relaxation in a two-body Fermi-Pasta-Ulam system in the canonical ensemble

NASA Astrophysics Data System (ADS)

Sen, Surajit; Barrett, Tyler

The study of the dynamics of the Fermi-Pasta-Ulam (FPU) chain remains a challenging problem. Inspired by the recent work of Onorato et al. on thermalization in the FPU system, we report a study of relaxation processes in a two-body FPU system in the canonical ensemble. The studies have been carried out using the Recurrence Relations Method introduced by Zwanzig, Mori, Lee and others. We have obtained exact analytical expressions for the first thirteen levels of the continued fraction representation of the Laplace transformed velocity autocorrelation function of the system. Using simple and reasonable extrapolation schemes and known limits we are able to estimate the relaxation behavior of the oscillators in the two-body FPU system and recover the expected behavior in the harmonic limit. Generalizations of the calculations to larger systems will be discussed.

A model of magnetic and relaxation properties of the mononuclear [Pc2Tb](-)TBA+ complex.

PubMed

Reu, O S; Palii, A V; Ostrovsky, S M; Tregenna-Piggott, P L W; Klokishner, S I

2012-10-15

The present work is aimed at the elaboration of the model of magnetic properties and magnetic relaxation in the mononuclear [Pc(2)Tb](-)TBA(+) complex that displays single-molecule magnet properties. We calculate the Stark structure of the ground (7)F(6) term of the Tb(3+) ion in the exchange charge model of the crystal field, taking account for covalence effects. The ground Stark level of the complex possesses the maximum value of the total angular momentum projection, while the energies of the excited Stark levels increase with decreasing |M(J)| values, thus giving rise to a barrier for the reversal of magnetization. The one-phonon transitions between the Stark levels of the Tb(3+) ion induced by electron-vibrational interaction are shown to lead to magnetization relaxation in the [Pc(2)Tb](-)TBA(+) complex. The rates of all possible transitions between the low-lying Stark levels are calculated in the temperature range 14 K

Entangling distant solid-state spins via thermal phonons

NASA Astrophysics Data System (ADS)

Cao, Puhao; Betzholz, Ralf; Zhang, Shaoliang; Cai, Jianming

2017-12-01

The implementation of quantum entangling gates between qubits is essential to achieve scalable quantum computation. Here, we propose a robust scheme to realize an entangling gate for distant solid-state spins via a mechanical oscillator in its thermal equilibrium state. By appropriate Hamiltonian engineering and usage of a protected subspace, we show that the proposed scheme is able to significantly reduce the thermal effect of the mechanical oscillator on the spins. In particular, we demonstrate that a high entangling gate fidelity can be achieved even for a relatively high thermal occupation. Our scheme can thus relax the requirement for ground-state cooling of the mechanical oscillator, and may find applications in scalable quantum information processing in hybrid solid-state architectures.

A conjugate gradient method for solving the non-LTE line radiation transfer problem

NASA Astrophysics Data System (ADS)

Paletou, F.; Anterrieu, E.

2009-12-01

This study concerns the fast and accurate solution of the line radiation transfer problem, under non-LTE conditions. We propose and evaluate an alternative iterative scheme to the classical ALI-Jacobi method, and to the more recently proposed Gauss-Seidel and successive over-relaxation (GS/SOR) schemes. Our study is indeed based on applying a preconditioned bi-conjugate gradient method (BiCG-P). Standard tests, in 1D plane parallel geometry and in the frame of the two-level atom model with monochromatic scattering are discussed. Rates of convergence between the previously mentioned iterative schemes are compared, as are their respective timing properties. The smoothing capability of the BiCG-P method is also demonstrated.

A review of optimization and quantification techniques for chemical exchange saturation transfer (CEST) MRI toward sensitive in vivo imaging

PubMed Central

Guo, Yingkun; Zheng, Hairong; Sun, Phillip Zhe

2015-01-01

Chemical exchange saturation transfer (CEST) MRI is a versatile imaging method that probes the chemical exchange between bulk water and exchangeable protons. CEST imaging indirectly detects dilute labile protons via bulk water signal changes following selective saturation of exchangeable protons, which offers substantial sensitivity enhancement and has sparked numerous biomedical applications. Over the past decade, CEST imaging techniques have rapidly evolved due to contributions from multiple domains, including the development of CEST mathematical models, innovative contrast agent designs, sensitive data acquisition schemes, efficient field inhomogeneity correction algorithms, and quantitative CEST (qCEST) analysis. The CEST system that underlies the apparent CEST-weighted effect, however, is complex. The experimentally measurable CEST effect depends not only on parameters such as CEST agent concentration, pH and temperature, but also on relaxation rate, magnetic field strength and more importantly, experimental parameters including repetition time, RF irradiation amplitude and scheme, and image readout. Thorough understanding of the underlying CEST system using qCEST analysis may augment the diagnostic capability of conventional imaging. In this review, we provide a concise explanation of CEST acquisition methods and processing algorithms, including their advantages and limitations, for optimization and quantification of CEST MRI experiments. PMID:25641791

Solid-state electron spin lifetime limited by phononic vacuum modes.

PubMed

Astner, T; Gugler, J; Angerer, A; Wald, S; Putz, S; Mauser, N J; Trupke, M; Sumiya, H; Onoda, S; Isoya, J; Schmiedmayer, J; Mohn, P; Majer, J

2018-04-01

Longitudinal relaxation is the process by which an excited spin ensemble decays into its thermal equilibrium with the environment. In solid-state spin systems, relaxation into the phonon bath usually dominates over the coupling to the electromagnetic vacuum 1-9 . In the quantum limit, the spin lifetime is determined by phononic vacuum fluctuations 10 . However, this limit was not observed in previous studies due to thermal phonon contributions 11-13 or phonon-bottleneck processes 10, 14,15 . Here we use a dispersive detection scheme 16,17 based on cavity quantum electrodynamics 18-21 to observe this quantum limit of spin relaxation of the negatively charged nitrogen vacancy (NV - ) centre 22 in diamond. Diamond possesses high thermal conductivity even at low temperatures 23 , which eliminates phonon-bottleneck processes. We observe exceptionally long longitudinal relaxation times T 1 of up to 8 h. To understand the fundamental mechanism of spin-phonon coupling in this system we develop a theoretical model and calculate the relaxation time ab initio. The calculations confirm that the low phononic density of states at the NV - transition frequency enables the spin polarization to survive over macroscopic timescales.

Broadband spectral analysis of non-Debye dielectric relaxation in percolating heterostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tuncer, Enis; Bellatar, J; Achour, M E

2011-01-01

In this study, the main features of dielectric relaxation in carbon black epoxy composites are discussed using several types of complementary modelling (i.e., the Cole-Cole phenomenological equation, Jonscher s universal dielectric response, and an approach that relies on a continuous distribution of relaxation times). These methods of characterizing the relaxation were conducted below Tg. Through the numerical model we can obtain the characteristic effective relaxation time and exponents straightforwardly. However, the true relaxation spectrum can be obtained from the distribution of relaxation times calculated from the complex dielectric permittivity. Over the compositional range explored, relaxation occurs by a Vogel-Tammam-Fulcher-like temperaturemore » dependence within the limits of experimental accuracy.« less

The first experimental confirmation of the fractional kinetics containing the complex-power-law exponents: Dielectric measurements of polymerization reactions

NASA Astrophysics Data System (ADS)

Nigmatullin, R. R.; Arbuzov, A. A.; Salehli, F.; Giz, A.; Bayrak, I.; Catalgil-Giz, H.

2007-01-01

For the first time we achieved incontestable evidence that the real process of dielectric relaxation during the polymerization reaction of polyvinylpyrrolidone (PVP) is described in terms of the fractional kinetic equations containing complex-power-law exponents. The possibility of the existence of the fractional kinetics containing non-integer complex-power-law exponents follows from the general theory of dielectric relaxation that has been suggested recently by one of the authors (R.R.N). Based on the physical/geometrical meaning of the fractional integral with complex exponents there is a possibility to develop a general theory of dielectric relaxation based on the self-similar (fractal) character of the reduced (averaged) microprocesses that take place in the mesoscale region. This theory contains some essential predictions related to existence of the non-integer power-law kinetics and the results of this paper can be considered as the first confirmation of existence of the kinetic phenomena that are described by fractional derivatives with complex-power-law exponents. We want to stress here that with the help of a new complex fitting function for the complex permittivity it becomes possible to describe the whole process for real and imaginary parts simultaneously throughout the admissible frequency range (30 Hz-13 MHz). The fitting parameters obtained for the complex permittivity function for three temperatures (70, 90 and 110 °C) confirm in general the picture of reaction that was known qualitatively before. They also reveal some new features, which improve the interpretation of the whole polymerization process. We hope that these first results obtained in the paper will serve as a good stimulus for other researches to find the traces of the existence of new fractional kinetics in other relaxation processes unrelated to the dielectric relaxation. These results should lead to the reconsideration and generalization of irreversibility and kinetic phenomena that can take place for many linear non-equilibrium systems.

BLOOM: BLoom filter based oblivious outsourced matchings.

PubMed

Ziegeldorf, Jan Henrik; Pennekamp, Jan; Hellmanns, David; Schwinger, Felix; Kunze, Ike; Henze, Martin; Hiller, Jens; Matzutt, Roman; Wehrle, Klaus

2017-07-26

Whole genome sequencing has become fast, accurate, and cheap, paving the way towards the large-scale collection and processing of human genome data. Unfortunately, this dawning genome era does not only promise tremendous advances in biomedical research but also causes unprecedented privacy risks for the many. Handling storage and processing of large genome datasets through cloud services greatly aggravates these concerns. Current research efforts thus investigate the use of strong cryptographic methods and protocols to implement privacy-preserving genomic computations. We propose FHE-BLOOM and PHE-BLOOM, two efficient approaches for genetic disease testing using homomorphically encrypted Bloom filters. Both approaches allow the data owner to securely outsource storage and computation to an untrusted cloud. FHE-BLOOM is fully secure in the semi-honest model while PHE-BLOOM slightly relaxes security guarantees in a trade-off for highly improved performance. We implement and evaluate both approaches on a large dataset of up to 50 patient genomes each with up to 1000000 variations (single nucleotide polymorphisms). For both implementations, overheads scale linearly in the number of patients and variations, while PHE-BLOOM is faster by at least three orders of magnitude. For example, testing disease susceptibility of 50 patients with 100000 variations requires only a total of 308.31 s (σ=8.73 s) with our first approach and a mere 0.07 s (σ=0.00 s) with the second. We additionally discuss security guarantees of both approaches and their limitations as well as possible extensions towards more complex query types, e.g., fuzzy or range queries. Both approaches handle practical problem sizes efficiently and are easily parallelized to scale with the elastic resources available in the cloud. The fully homomorphic scheme, FHE-BLOOM, realizes a comprehensive outsourcing to the cloud, while the partially homomorphic scheme, PHE-BLOOM, trades a slight relaxation of security guarantees against performance improvements by at least three orders of magnitude.

Abnormal Magnetic Field Effects on Electrogenerated Chemiluminescence

NASA Astrophysics Data System (ADS)

Pan, Haiping; Shen, Yan; Wang, Hongfeng; He, Lei; Hu, Bin

2015-03-01

We report abnormal magnetic field effects on electrogenerated chemiluminescence (MFEECL) based on triplet emission from the Ru(bpy)3Cl2-TPrA electrochemical system: the appearance of MFEECL after magnetic field ceases. In early studies the normal MFEECL have been observed from electrochemical systems during the application of magnetic field. Here, the abnormal MFEECL suggest that the activated charge-transfer [Ru(bpy)33+ … TPrA•] complexes may become magnetized in magnetic field and experience a long magnetic relaxation after removing magnetic field. Our analysis indicates that the magnetic relaxation can gradually increase the density of charge-transfer complexes within reaction region due to decayed magnetic interactions, leading to a positive component in the abnormal MFEECL. On the other hand, the magnetic relaxation facilitates an inverse conversion from triplets to singlets within charge-transfer complexes. The inverse triplet --> singlet conversion reduces the density of triplet light-emitting states through charge-transfer complexes and gives rise to a negative component in the abnormal MFEECL. The combination of positive and negative components can essentially lead to a non-monotonic profile in the abnormal MFEECL after ceasing magnetic field. Nevertheless, our experimental studies may reveal un-usual magnetic behaviors with long magnetic relaxation from the activated charge-transfer [Ru(bpy)33+ … TPrA•] complexes in solution at room temperature.

Ultrasonic Tomography of Fractured Rocks to Characterize Elastic Weakening Induced by Finite-Amplitude Waves

NASA Astrophysics Data System (ADS)

Riviere, J.; Roux, P.

2017-12-01

The use of seismic noise in seismology enables one to detect small velocity changes induced by earthquakes, earth tides or volcanic activity. In particular, co-seismic drops in velocity followed by a slow relaxation back (or partially back) to the original velocity have been observed across various tectonic regions. The co-seismic drop is typically attributed to the creation of damage within the fault zone, while the slow recovery is attributed to post-seismic healing processes. At the laboratory scale, a dynamic perturbation of strain amplitude as low as 10-6 in rocks also results in a transient elastic softening, followed by a log(t)-type relaxation back to the initial state once the perturbation is turned off. This suggests that radiated waves produced during unstable slip are partially responsible for the co-seismic velocity drops. The main objective of this work is to help interpret the elastic changes observed in the field and in particular to disentangle velocity drops that originate from damage creation along the slip surface from the ones produced during radiation of finite-amplitude waves. To do so, we use a technique called Dynamic Acousto-Elastic Testing that provides comprehensive details on the nonlinear elastic response of consolidated granular media (e.g. rocks), including tension/compression asymmetry, hysteretic behaviors as well as conditioning and relaxation effects. Such technique uses a pump-probe scheme where a high frequency, low amplitude wave probes the state of a sample that is dynamically disturbed by a low frequency, large amplitude pump wave. While previous work typically involved a single pair of probing transducers, here we use two dense arrays of ultrasonic transducers to image a sample of Westerly granite with a complex fracture. We apply double beamforming to disentangle complex arrivals and conduct ray-based and finite-frequency tomography using both travel time and amplitude information. By comparing images obtained before, during and after the pump wave disturbance, we are able to locate and characterize elastic changes within the sample. We discuss their locations with regard to low velocity/high attenuation zones and relate our observations to large-scale data.

Numerical Simulations of Reacting Flows Using Asynchrony-Tolerant Schemes for Exascale Computing

NASA Astrophysics Data System (ADS)

Cleary, Emmet; Konduri, Aditya; Chen, Jacqueline

2017-11-01

Communication and data synchronization between processing elements (PEs) are likely to pose a major challenge in scalability of solvers at the exascale. Recently developed asynchrony-tolerant (AT) finite difference schemes address this issue by relaxing communication and synchronization between PEs at a mathematical level while preserving accuracy, resulting in improved scalability. The performance of these schemes has been validated for simple linear and nonlinear homogeneous PDEs. However, many problems of practical interest are governed by highly nonlinear PDEs with source terms, whose solution may be sensitive to perturbations caused by communication asynchrony. The current work applies the AT schemes to combustion problems with chemical source terms, yielding a stiff system of PDEs with nonlinear source terms highly sensitive to temperature. Examples shown will use single-step and multi-step CH4 mechanisms for 1D premixed and nonpremixed flames. Error analysis will be discussed both in physical and spectral space. Results show that additional errors introduced by the AT schemes are negligible and the schemes preserve their accuracy. We acknowledge funding from the DOE Computational Science Graduate Fellowship administered by the Krell Institute.

Collective dynamic dipole moment and orientation fluctuations, cooperative hydrogen bond relaxations, and their connections to dielectric relaxation in ionic acetamide deep eutectics: Microscopic insight from simulations

NASA Astrophysics Data System (ADS)

Das, Suman; Biswas, Ranjit; Mukherjee, Biswaroop

2016-08-01

The paper reports a detailed simulation study on collective reorientational relaxation, cooperative hydrogen bond (H-bond) fluctuations, and their connections to dielectric relaxation (DR) in deep eutectic solvents made of acetamide and three uni-univalent electrolytes, lithium nitrate (LiNO3), lithium bromide (LiBr), and lithium perchlorate (LiClO4). Because cooperative H-bond fluctuations and ion migration complicate the straightforward interpretation of measured DR timescales in terms of molecular dipolar rotations for these conducting media which support extensive intra- and inter-species H-bonding, one needs to separate out the individual components from the overall relaxation for examining the microscopic origin of various timescales. The present study does so and finds that reorientation of ion-complexed acetamide molecules generates relaxation timescales that are in sub-nanosecond to nanosecond range. This explains in molecular terms the nanosecond timescales reported by recent giga-Hertz DR measurements. Interestingly, the simulated survival timescale for the acetamide-Li+ complex has been found to be a few tens of nanosecond, suggesting such a cation-complexed species may be responsible for a similar timescale reported by mega-Hertz DR measurements of acetamide/potassium thiocyanate deep eutectics near room temperature. The issue of collective versus single particle relaxation is discussed, and jump waiting time distributions are determined. Dependence on anion-identity in each of the cases has been examined. In short, the present study demonstrates that assumption of nano-sized domain formation is not required for explaining the DR detected nanosecond and longer timescales in these media.

The Spin-Lattice Relaxation of Hyperpolarized 89Y Complexes

NASA Astrophysics Data System (ADS)

Jindal, Ashish; Lumata, Lloyd; Xing, Yixun; Merritt, Matthew; Zhao, Piyu; Malloy, Craig; Sherry, Dean; Kovacs, Zoltan

2011-03-01

The low sensitivity of NMR can be overcome by dynamic nuclear polarization (DNP). However, a limitation to the use of hyperpolarized materials is the signal decay due to T1 relaxation. Among NMR-active nuclei, 89 Y is potentially valuable in medical imaging because in chelated form, pH-sensitive agents can be developed. 89 Y also offers many attractive features -- 100 % abundance, a 1/2 spin, and a long T1 , up to 10 min. Yet, developing new 89 Y complexes with even longer T1 values is desirable. Designing such complexes relies upon understanding the mechanism(s) responsible for T1 relaxation. We report an approach to hyperpolarized T1 measurements that enabled an analysis of relaxation mechanisms by selective deuteration of the ligand backbone, the solvent or both. Hyperpolarized 89 Y -- DTPA, DOTA, EDTA, and deuterated EDTA complexes were studied. Results suggest that substitution of low-gamma nuclei on the ligand backbone as opposed to that of the solvent most effectively increase the 89 Y T1 . These results are encouraging for in vivo applications as the presence of bound water may not dramatically affect the T1 .

Multigrid Relaxation of a Factorizable, Conservative Discretization of the Compressible Flow Equations

NASA Technical Reports Server (NTRS)

Roberts, Thomas W.; Sidilkover, David; Thomas, J. L.

2000-01-01

The second-order factorizable discretization of the compressible Euler equations developed by Sidilkover is extended to conservation form on general curvilinear body-fitted grids. The discrete equations are solved by symmetric collective Gauss-Seidel relaxation and FAS multigrid. Solutions for flow in a channel with Mach numbers ranging from 0.0001 to a supercritical Mach number are shown, demonstrating uniform convergence rates and no loss of accuracy in the incompressible limit. A solution for the flow around the leading edge of a semi-infinite parabolic body demonstrates that the scheme maintains rapid convergence for a flow containing a stagnation point.

Detection of stress/anxiety state from EEG features during video watching.

PubMed

Giannakakis, Giorgos; Grigoriadis, Dimitris; Tsiknakis, Manolis

2015-01-01

This paper studies the effect of stress/anxiety states on EEG signals during video sessions. The levels of arousal and valence that are induced to each subject while watching each video are self rated. These levels are mapped in stress and relaxed states and subjects that fufill criteria of adequate anxiety/stress scale were chosen leading to a subset of 18 subjects. Then, temporal, spectral and non linear EEG features are evaluated for being able to represent accurately states under investigation. Feature selection schemes choose the most significant of them in order to provide increased discrimination ability between relaxed and anxiety/stress states.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kruszyna, H.; Kruszyna, R.; Hurst, J.

A series of compounds were synthesized from ruthenium trichloride, and their ip LD50s were determined in mice: pentamminenitrosylruthenium(II) chloride, 8.9; chloronitrobis(2,2'-dipyridyl)ruthenium(II), 55; dichlorobis(2,2'-dipyridyl)ruthenium(II) 63; ruthenium trichloride, 108; and potassium pentachloronitrosylruthenate(II), 127 mg/kg. The two bis-bipyridyl complexes produced death in convulsions within minutes, whereas the remaining compounds resulted in long, debilitating courses with death occuring in 4 to 7 d. When given in massive overdoses, however, the compounds with inorganic ligands also produced rapid convulsive death in mice, and when given iv to anesthetized cats, they produced respiratory arrest. The major toxic effects of all the complexes appeared to be duemore » to the metal and not to its associated ligands. Only complexes having a nitrosyl ligand specifically relaxed vascular smooth muscle. Potassium pentabromoiridate(III) also relaxed rabbit aortic strips that had been contracted by adrenergic argonists, but potassium pentachloroiridate(III) did not. None of the complexes was as active as nitroprusside in relaxing aortic strips or in decreasing arterial blood pressure in cats. No compound tested was as potent as cisplatin in antitumor activity. The pentamminenitrosylruthenium(II) complex also relaxed guinea pig ileum and frog rectus abdominum when these isolated muscles had been contracted by acetylcholine. It appears that these organoruthenium compounds may produce death in central respiratory arrest, as do the inorganic complexes when given iv or ip in massive overdoses. In minimllylethal doses, the complexes with inorganic ligands may affect a variety of contractile tissues, perhaps by a general mechanism involving Ca. These complexes are apt to be generally cytotoxic as well.« less

Theoretical proposal for a magnetic resonance study of charge transport in organic semiconductors

NASA Astrophysics Data System (ADS)

Mkhitaryan, Vagharsh

Charge transport in disordered organic semiconductors occurs via carrier incoherent hops in a band of localized states. In the framework of continuous-time random walk the carrier on-site waiting time distribution (WTD) is one of the basic characteristics of diffusion. Besides, WTD is fundamentally related to the density of states (DOS) of localized states, which is a key feature of a material determining the optoelectric properties. However, reliable first-principle calculations of DOS in organic materials are not yet available and experimental characterization of DOS and WTD is desirable. We theoretically study the spin dynamics of hopping carriers and propose measurement schemes directly probing WTD, based on the zero-field spin relaxation and the primary (Hahn) spin echo. The proposed schemes are possible because, as we demonstrate, the long-time behavior of the zero-field relaxation and the primary echo is determined by WTD, both for the hyperfine coupling dominated and the spin-orbit coupling dominated spin dynamics. We also examine the dispersive charge transport, which is a non-Markovian sub-diffusive process characterized by non-stationarity. We show that the proposed schemes unambiguously capture the effects of non-stationarity, e.g., the aging behavior of random walks. This work was supported by the Department of Energy-Basic Energy Sciences under Contract No. DE-AC02-07CH11358.

A fast numerical scheme for causal relativistic hydrodynamics with dissipation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Takamoto, Makoto, E-mail: takamoto@tap.scphys.kyoto-u.ac.jp; Inutsuka, Shu-ichiro

2011-08-01

Highlights: {yields} We have developed a new multi-dimensional numerical scheme for causal relativistic hydrodynamics with dissipation. {yields} Our new scheme can calculate the evolution of dissipative relativistic hydrodynamics faster and more effectively than existing schemes. {yields} Since we use the Riemann solver for solving the advection steps, our method can capture shocks very accurately. - Abstract: In this paper, we develop a stable and fast numerical scheme for relativistic dissipative hydrodynamics based on Israel-Stewart theory. Israel-Stewart theory is a stable and causal description of dissipation in relativistic hydrodynamics although it includes relaxation process with the timescale for collision of constituentmore » particles, which introduces stiff equations and makes practical numerical calculation difficult. In our new scheme, we use Strang's splitting method, and use the piecewise exact solutions for solving the extremely short timescale problem. In addition, since we split the calculations into inviscid step and dissipative step, Riemann solver can be used for obtaining numerical flux for the inviscid step. The use of Riemann solver enables us to capture shocks very accurately. Simple numerical examples are shown. The present scheme can be applied to various high energy phenomena of astrophysics and nuclear physics.« less

Influence of the Ligand Field on the Slow Relaxation of Magnetization of Unsymmetrical Monomeric Lanthanide Complexes: Synthesis and Theoretical Studies.

PubMed

Upadhyay, Apoorva; Vignesh, Kuduva R; Das, Chinmoy; Singh, Saurabh Kumar; Rajaraman, Gopalan; Shanmugam, Maheswaran

2017-11-20

A series of monomeric lanthanide Schiff base complexes with the molecular formulas [Ce(HL) 3 (NO 3 ) 3 ] (1) and [Ln(HL) 2 (NO 3 ) 3 ], where Ln III = Tb (2), Ho (3), Er (4), and Lu (5), were isolated and characterized by single-crystal X-ray diffraction (XRD). Single-crystal XRD reveals that, except for 1, all complexes possess two crystallographically distinct molecules within the unit cell. Both of these crystallographically distinct molecules possess the same molecular formula, but the orientation of the coordinating ligand distinctly differs from those in complexes 2-5. Alternating-current magnetic susceptibility measurement reveals that complexes 1-3 exhibit slow relaxation of magnetization in the presence of an optimum external magnetic field. In contrast to 1-3, complex 4 shows a blockade of magnetization in the absence of an external magnetic field, a signature characteristic of a single-ion magnet (SIM). The distinct magnetic behavior observed in 4 compared to other complexes is correlated to the suitable ligand field around a prolate Er III ion. Although the ligand field stabilizes an easy axis of anisotropy, quantum tunnelling of magnetization (QTM) is still predominant in 4 because of the low symmetry of the complex. The combination of low symmetry and an unsuitable ligand-field environment in complexes 1-3 triggers faster magnetization relaxation; hence, these complexes exhibit field-induced SIM behavior. In order to understand the electronic structures of complexes 1-4 and the distinct magnetic behavior observed, ab initio calculations were performed. Using the crystal structure of the complexes, magnetic susceptibility data were computed for all of the complexes. The computed susceptibility and magnetization are in good agreement with the experimental magnetic data [χ M T(T) and M(H)] and this offers confidence on the reliability of the extracted parameters. A tentative mechanism of magnetization relaxation observed in these complexes is also discussed in detail.

Elasticity-based determination of isovolumetric phases in the human heart

PubMed Central

2010-01-01

Background/Motivation To directly determine isovolumetric cardiac time intervals by magnetic resonance elastography (MRE) using the magnitude of the complex signal for deducing morphological information combined with the phase of the complex signal for tension-relaxation measurements. Methods Thirty-five healthy volunteers and 11 patients with relaxation abnormalities were subjected to transthoracic wave stimulation using vibrations of approximately 25 Hz. A k-space-segmented, ECG-gated gradient-recalled echo steady-state sequence with a 500-Hz bipolar motion-encoding gradient was used for acquiring a series of 360 complex images of a short-axis view of the heart at a frame rate of less than 5.2 ms. Magnitude images were employed for measuring the cross-sectional area of the left ventricle, while phase images were used for analyzing the amplitudes of the externally induced waves. The delay between the decrease in amplitude and onset of ventricular contraction was determined in all subjects and assigned to the time of isovolumetric tension. Conversely, the delay between the increase in wave amplitude and ventricular dilatation was used for measuring the time of isovolumetric elasticity relaxation. Results Wave amplitudes decreased during systole and increased during diastole. The variation in wave amplitude occurred ahead of morphological changes. In healthy volunteers the time of isovolumetric elasticity relaxation was 75 ± 31 ms, which is significantly shorter than the time of isovolumetric tension of 136 ± 36 ms (P < 0.01). In patients with relaxation abnormalities (mild diastolic dysfunction, n = 11) isovolumetric elasticity relaxation was significantly prolonged, with 133 ± 57 ms (P < 0.01), whereas isovolumetric tension time was in the range of healthy controls (161 ± 45 ms; P = 0.053). Conclusion The complex MRE signal conveys complementary information on cardiac morphology and elasticity, which can be combined for directly measuring isovolumetric tension and elasticity relaxation in the human heart. PMID:20979648

Elasticity-based determination of isovolumetric phases in the human heart.

PubMed

Elgeti, Thomas; Beling, Mark; Hamm, Bernd; Braun, Jürgen; Sack, Ingolf

2010-10-27

BACKGROUND/MOTIVATION: To directly determine isovolumetric cardiac time intervals by magnetic resonance elastography (MRE) using the magnitude of the complex signal for deducing morphological information combined with the phase of the complex signal for tension-relaxation measurements. Thirty-five healthy volunteers and 11 patients with relaxation abnormalities were subjected to transthoracic wave stimulation using vibrations of approximately 25 Hz. A k-space-segmented, ECG-gated gradient-recalled echo steady-state sequence with a 500-Hz bipolar motion-encoding gradient was used for acquiring a series of 360 complex images of a short-axis view of the heart at a frame rate of less than 5.2 ms. Magnitude images were employed for measuring the cross-sectional area of the left ventricle, while phase images were used for analyzing the amplitudes of the externally induced waves. The delay between the decrease in amplitude and onset of ventricular contraction was determined in all subjects and assigned to the time of isovolumetric tension. Conversely, the delay between the increase in wave amplitude and ventricular dilatation was used for measuring the time of isovolumetric elasticity relaxation. Wave amplitudes decreased during systole and increased during diastole. The variation in wave amplitude occurred ahead of morphological changes. In healthy volunteers the time of isovolumetric elasticity relaxation was 75 ± 31 ms, which is significantly shorter than the time of isovolumetric tension of 136 ± 36 ms (P < 0.01). In patients with relaxation abnormalities (mild diastolic dysfunction, n = 11) isovolumetric elasticity relaxation was significantly prolonged, with 133 ± 57 ms (P < 0.01), whereas isovolumetric tension time was in the range of healthy controls (161 ± 45 ms; P = 0.053). The complex MRE signal conveys complementary information on cardiac morphology and elasticity, which can be combined for directly measuring isovolumetric tension and elasticity relaxation in the human heart.

Surfactant mediated polyelectrolyte self-assembly

DOE PAGES

Goswami, Monojoy; Borreguero Calvo, Jose M.; Pincus, Phillip A.; ...

2015-11-25

Self-assembly and dynamics of polyelectrolyte (PE) surfactant complex (PES) is investigated using molecular dynamics simulations. The complexation is systematically studied for five different PE backbone charge densities. At a fixed surfactant concentration the PES complexation exhibits pearl-necklace to agglomerated double spherical structures with a PE chain decorating the surfactant micelles. The counterions do not condense on the complex, but are released in the medium with a random distribution. The relaxation dynamics for three different length scales, polymer chain, segmental and monomer, show distinct features of the charge and neutral species; the counterions are fastest followed by the PE chain andmore » surfactants. The surfactant heads and tails have the slowest relaxation due to their restricted movement inside the agglomerated structure. At the shortest length scale, all the charge and neutral species show similar relaxation dynamics confirming Rouse behavior at monomer length scales. Overall, the present study highlights the structure-property relationship for polymer-surfactant complexation. These results will help improve the understanding of PES complex and should aid in the design of better materials for future applications.« less

Phase averaging method for the modeling of the multiprobe and cutaneous cryosurgery

NASA Astrophysics Data System (ADS)

E Shilnikov, K.; Kudryashov, N. A.; Y Gaiur, I.

2017-12-01

In this paper we consider the problem of planning and optimization of the cutaneous and multiprobe cryosurgery operations. An explicit scheme based on the finite volume approximation of phase averaged Pennes bioheat transfer model is applied. The flux relaxation method is used for the stability improvement of scheme. Skin tissue is considered as strongly inhomogeneous media. Computerized planning tool is tested on model cryotip-based and cutaneous cryosurgery problems. For the case of cutaneous cryosurgery the method of an additional freezing element mounting is studied as an approach to optimize the cellular necrosis front propagation.

Multi-Level Adaptive Techniques (MLAT) for singular-perturbation problems

NASA Technical Reports Server (NTRS)

Brandt, A.

1978-01-01

The multilevel (multigrid) adaptive technique, a general strategy of solving continuous problems by cycling between coarser and finer levels of discretization is described. It provides very fast general solvers, together with adaptive, nearly optimal discretization schemes. In the process, boundary layers are automatically either resolved or skipped, depending on a control function which expresses the computational goal. The global error decreases exponentially as a function of the overall computational work, in a uniform rate independent of the magnitude of the singular-perturbation terms. The key is high-order uniformly stable difference equations, and uniformly smoothing relaxation schemes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Solis, John Hector

In this paper, we present a modular framework for constructing a secure and efficient program obfuscation scheme. Our approach, inspired by the obfuscation with respect to oracle machines model of [4], retains an interactive online protocol with an oracle, but relaxes the original computational and storage restrictions. We argue this is reasonable given the computational resources of modern personal devices. Furthermore, we relax the information-theoretic security requirement for computational security to utilize established cryptographic primitives. With this additional flexibility we are free to explore different cryptographic buildingblocks. Our approach combines authenticated encryption with private information retrieval to construct a securemore » program obfuscation framework. We give a formal specification of our framework, based on desired functionality and security properties, and provide an example instantiation. In particular, we implement AES in Galois/Counter Mode for authenticated encryption and the Gentry-Ramzan [13]constant communication-rate private information retrieval scheme. We present our implementation results and show that non-trivial sized programs can be realized, but scalability is quickly limited by computational overhead. Finally, we include a discussion on security considerations when instantiating specific modules.« less

EHPG iron(III) complexes as potential contrast contrast agents for MRI.

PubMed

Kuźnik, Nikodem; Jewuła, Paweł; Oczek, Lidia; Kozłowicz, Sylwia; Grucela, Artur; Domagała, Wojciech

2014-01-01

A series of EHPG ligands and complexes were obtained. The derivatives of choice were p-OMe, 3,4-dimethyl, p-NHAc and p-Ph substituted ones. The complexes were characterized by NMR relaxation decay (T1), EPR and cyclic voltammetry (CV). r1 Relaxivity of the Fe-EHPG-OMe, Fe-EHPG-Ph derivatives was found higher than that of Fe-EHPG. EPR measurements at liquid nitrogen temperature indicate a typical rhombohedral structure for both rac- and meso-diastereoisomers of the EHPG complexes. CV revealed the redox inactivity of the Fe-EHPG complexes at physiological conditions. Interpretation and discussion of the results is presented.

Accuracy and Numerical Stabilty Analysis of Lattice Boltzmann Method with Multiple Relaxation Time for Incompressible Flows

NASA Astrophysics Data System (ADS)

Pradipto; Purqon, Acep

2017-07-01

Lattice Boltzmann Method (LBM) is the novel method for simulating fluid dynamics. Nowadays, the application of LBM ranges from the incompressible flow, flow in the porous medium, until microflows. The common collision model of LBM is the BGK with a constant single relaxation time τ. However, BGK suffers from numerical instabilities. These instabilities could be eliminated by implementing LBM with multiple relaxation time. Both of those scheme have implemented for incompressible 2 dimensions lid-driven cavity. The stability analysis has done by finding the maximum Reynolds number and velocity for converged simulations. The accuracy analysis is done by comparing the velocity profile with the benchmark results from Ghia, et al and calculating the net velocity flux. The tests concluded that LBM with MRT are more stable than BGK, and have a similar accuracy. The maximum Reynolds number that converges for BGK is 3200 and 7500 for MRT respectively.

Control Synthesis of Discrete-Time T-S Fuzzy Systems via a Multi-Instant Homogenous Polynomial Approach.

PubMed

Xie, Xiangpeng; Yue, Dong; Zhang, Huaguang; Xue, Yusheng

2016-03-01

This paper deals with the problem of control synthesis of discrete-time Takagi-Sugeno fuzzy systems by employing a novel multiinstant homogenous polynomial approach. A new multiinstant fuzzy control scheme and a new class of fuzzy Lyapunov functions, which are homogenous polynomially parameter-dependent on both the current-time normalized fuzzy weighting functions and the past-time normalized fuzzy weighting functions, are proposed for implementing the object of relaxed control synthesis. Then, relaxed stabilization conditions are derived with less conservatism than existing ones. Furthermore, the relaxation quality of obtained stabilization conditions is further ameliorated by developing an efficient slack variable approach, which presents a multipolynomial dependence on the normalized fuzzy weighting functions at the current and past instants of time. Two simulation examples are given to demonstrate the effectiveness and benefits of the results developed in this paper.

Enhancement of polar phase and conductivity relaxation in PIL-modified GO/PVDF composites

NASA Astrophysics Data System (ADS)

Xu, Pei; Fu, Weijia; Cui, Zhaopei; Ding, Yunsheng

2018-02-01

To investigate the effect of graphene oxide (GO) modified by polymerized ionic liquid (PIL) on the crystallization and dielectric relaxation of poly(vinylidene fluoride) (PVDF), a series of PVDF composites have been prepared using the solution casting method. The ion-dipole interaction between PIL and >CF2 and the π-dipole interaction between GO and >CF2 can induce synergistically the polar phase, and the π-ion interaction between GO and PIL can strengthen the induction effect of the polar phase and decrease the degree of crystallization of PVDF. The electric modulus and conductivity relaxation are employed to analyze the experimental complex dielectric permittivity. In the frequency spectra of complex permittivity of PVDF composites, space charge polarization and conductivity lead to a large value of dielectric permittivity. The temperature dependence of relaxation time of conductivity relaxation accords with the Arrhenius equation. A low degree of crystallization, more ion concentration, and polar phase in PVDF/PIL/GO enhance the movement of the polymer chain segment and charge carriers.

Two-step relaxation mode analysis with multiple evolution times applied to all-atom molecular dynamics protein simulation.

PubMed

Karasawa, N; Mitsutake, A; Takano, H

2017-12-01

Proteins implement their functionalities when folded into specific three-dimensional structures, and their functions are related to the protein structures and dynamics. Previously, we applied a relaxation mode analysis (RMA) method to protein systems; this method approximately estimates the slow relaxation modes and times via simulation and enables investigation of the dynamic properties underlying the protein structural fluctuations. Recently, two-step RMA with multiple evolution times has been proposed and applied to a slightly complex homopolymer system, i.e., a single [n]polycatenane. This method can be applied to more complex heteropolymer systems, i.e., protein systems, to estimate the relaxation modes and times more accurately. In two-step RMA, we first perform RMA and obtain rough estimates of the relaxation modes and times. Then, we apply RMA with multiple evolution times to a small number of the slowest relaxation modes obtained in the previous calculation. Herein, we apply this method to the results of principal component analysis (PCA). First, PCA is applied to a 2-μs molecular dynamics simulation of hen egg-white lysozyme in aqueous solution. Then, the two-step RMA method with multiple evolution times is applied to the obtained principal components. The slow relaxation modes and corresponding relaxation times for the principal components are much improved by the second RMA.

Two-step relaxation mode analysis with multiple evolution times applied to all-atom molecular dynamics protein simulation

NASA Astrophysics Data System (ADS)

Karasawa, N.; Mitsutake, A.; Takano, H.

2017-12-01

Proteins implement their functionalities when folded into specific three-dimensional structures, and their functions are related to the protein structures and dynamics. Previously, we applied a relaxation mode analysis (RMA) method to protein systems; this method approximately estimates the slow relaxation modes and times via simulation and enables investigation of the dynamic properties underlying the protein structural fluctuations. Recently, two-step RMA with multiple evolution times has been proposed and applied to a slightly complex homopolymer system, i.e., a single [n ] polycatenane. This method can be applied to more complex heteropolymer systems, i.e., protein systems, to estimate the relaxation modes and times more accurately. In two-step RMA, we first perform RMA and obtain rough estimates of the relaxation modes and times. Then, we apply RMA with multiple evolution times to a small number of the slowest relaxation modes obtained in the previous calculation. Herein, we apply this method to the results of principal component analysis (PCA). First, PCA is applied to a 2-μ s molecular dynamics simulation of hen egg-white lysozyme in aqueous solution. Then, the two-step RMA method with multiple evolution times is applied to the obtained principal components. The slow relaxation modes and corresponding relaxation times for the principal components are much improved by the second RMA.

Rotation relaxation splitting for optimizing parallel RF excitation pulses with T1 - and T2 -relaxations in MRI

NASA Astrophysics Data System (ADS)

Majewski, Kurt

2018-03-01

Exact solutions of the Bloch equations with T1 - and T2 -relaxation terms for piecewise constant magnetic fields are numerically challenging. We therefore investigate an approximation for the achieved magnetization in which rotations and relaxations are split into separate operations. We develop an estimate for its accuracy and explicit first and second order derivatives with respect to the complex excitation radio frequency voltages. In practice, the deviation between an exact solution of the Bloch equations and this rotation relaxation splitting approximation seems negligible. Its computation times are similar to exact solutions without relaxation terms. We apply the developed theory to numerically optimize radio frequency excitation waveforms with T1 - and T2 -relaxations in several examples.

Generation of Well-Relaxed All-Atom Models of Large Molecular Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on Particle-Field Molecular Dynamics Simulations.

PubMed

De Nicola, Antonio; Kawakatsu, Toshihiro; Milano, Giuseppe

2014-12-09

A procedure based on Molecular Dynamics (MD) simulations employing soft potentials derived from self-consistent field (SCF) theory (named MD-SCF) able to generate well-relaxed all-atom structures of polymer melts is proposed. All-atom structures having structural correlations indistinguishable from ones obtained by long MD relaxations have been obtained for poly(methyl methacrylate) (PMMA) and poly(ethylene oxide) (PEO) melts. The proposed procedure leads to computational costs mainly related on system size rather than to the chain length. Several advantages of the proposed procedure over current coarse-graining/reverse mapping strategies are apparent. No parametrization is needed to generate relaxed structures of different polymers at different scales or resolutions. There is no need for special algorithms or back-mapping schemes to change the resolution of the models. This characteristic makes the procedure general and its extension to other polymer architectures straightforward. A similar procedure can be easily extended to the generation of all-atom structures of block copolymer melts and polymer nanocomposites.

Multigrid solution of the Navier-Stokes equations on highly stretched grids with defect correction

NASA Technical Reports Server (NTRS)

Sockol, Peter M.

1993-01-01

Relaxation-based multigrid solvers for the steady incompressible Navier-Stokes equations are examined to determine their computational speed and robustness. Four relaxation methods with a common discretization have been used as smoothers in a single tailored multigrid procedure. The equations are discretized on a staggered grid with first order upwind used for convection in the relaxation process on all grids and defect correction to second order central on the fine grid introduced once per multigrid cycle. A fixed W(1,1) cycle with full weighting of residuals is used in the FAS multigrid process. The resulting solvers have been applied to three 2D flow problems, over a range of Reynolds numbers, on both uniform and highly stretched grids. In all cases the L(sub 2) norm of the velocity changes is reduced to 10(exp -6) in a few 10's of fine grid sweeps. The results from this study are used to draw conclusions on the strengths and weaknesses of the individual relaxation schemes as well as those of the overall multigrid procedure when used as a solver on highly stretched grids.

An Inviscid Decoupled Method for the Roe FDS Scheme in the Reacting Gas Path of FUN3D

NASA Technical Reports Server (NTRS)

Thompson, Kyle B.; Gnoffo, Peter A.

2016-01-01

An approach is described to decouple the species continuity equations from the mixture continuity, momentum, and total energy equations for the Roe flux difference splitting scheme. This decoupling simplifies the implicit system, so that the flow solver can be made significantly more efficient, with very little penalty on overall scheme robustness. Most importantly, the computational cost of the point implicit relaxation is shown to scale linearly with the number of species for the decoupled system, whereas the fully coupled approach scales quadratically. Also, the decoupled method significantly reduces the cost in wall time and memory in comparison to the fully coupled approach. This work lays the foundation for development of an efficient adjoint solution procedure for high speed reacting flow.

Expedited Holonomic Quantum Computation via Net Zero-Energy-Cost Control in Decoherence-Free Subspace.

PubMed

Pyshkin, P V; Luo, Da-Wei; Jing, Jun; You, J Q; Wu, Lian-Ao

2016-11-25

Holonomic quantum computation (HQC) may not show its full potential in quantum speedup due to the prerequisite of a long coherent runtime imposed by the adiabatic condition. Here we show that the conventional HQC can be dramatically accelerated by using external control fields, of which the effectiveness is exclusively determined by the integral of the control fields in the time domain. This control scheme can be realized with net zero energy cost and it is fault-tolerant against fluctuation and noise, significantly relaxing the experimental constraints. We demonstrate how to realize the scheme via decoherence-free subspaces. In this way we unify quantum robustness merits of this fault-tolerant control scheme, the conventional HQC and decoherence-free subspace, and propose an expedited holonomic quantum computation protocol.

Expedited Holonomic Quantum Computation via Net Zero-Energy-Cost Control in Decoherence-Free Subspace

PubMed Central

Pyshkin, P. V.; Luo, Da-Wei; Jing, Jun; You, J. Q.; Wu, Lian-Ao

2016-01-01

Holonomic quantum computation (HQC) may not show its full potential in quantum speedup due to the prerequisite of a long coherent runtime imposed by the adiabatic condition. Here we show that the conventional HQC can be dramatically accelerated by using external control fields, of which the effectiveness is exclusively determined by the integral of the control fields in the time domain. This control scheme can be realized with net zero energy cost and it is fault-tolerant against fluctuation and noise, significantly relaxing the experimental constraints. We demonstrate how to realize the scheme via decoherence-free subspaces. In this way we unify quantum robustness merits of this fault-tolerant control scheme, the conventional HQC and decoherence-free subspace, and propose an expedited holonomic quantum computation protocol. PMID:27886234

One-step generation of continuous-variable quadripartite cluster states in a circuit QED system

NASA Astrophysics Data System (ADS)

Yang, Zhi-peng; Li, Zhen; Ma, Sheng-li; Li, Fu-li

2017-07-01

We propose a dissipative scheme for one-step generation of continuous-variable quadripartite cluster states in a circuit QED setup consisting of four superconducting coplanar waveguide resonators and a gap-tunable superconducting flux qubit. With external driving fields to adjust the desired qubit-resonator and resonator-resonator interactions, we show that continuous-variable quadripartite cluster states of the four resonators can be generated with the assistance of energy relaxation of the qubit. By comparison with the previous proposals, the distinct advantage of our scheme is that only one step of quantum operation is needed to realize the quantum state engineering. This makes our scheme simpler and more feasible in experiment. Our result may have useful application for implementing quantum computation in solid-state circuit QED systems.

Time integration algorithms for the two-dimensional Euler equations on unstructured meshes

NASA Technical Reports Server (NTRS)

Slack, David C.; Whitaker, D. L.; Walters, Robert W.

1994-01-01

Explicit and implicit time integration algorithms for the two-dimensional Euler equations on unstructured grids are presented. Both cell-centered and cell-vertex finite volume upwind schemes utilizing Roe's approximate Riemann solver are developed. For the cell-vertex scheme, a four-stage Runge-Kutta time integration, a fourstage Runge-Kutta time integration with implicit residual averaging, a point Jacobi method, a symmetric point Gauss-Seidel method and two methods utilizing preconditioned sparse matrix solvers are presented. For the cell-centered scheme, a Runge-Kutta scheme, an implicit tridiagonal relaxation scheme modeled after line Gauss-Seidel, a fully implicit lower-upper (LU) decomposition, and a hybrid scheme utilizing both Runge-Kutta and LU methods are presented. A reverse Cuthill-McKee renumbering scheme is employed for the direct solver to decrease CPU time by reducing the fill of the Jacobian matrix. A comparison of the various time integration schemes is made for both first-order and higher order accurate solutions using several mesh sizes, higher order accuracy is achieved by using multidimensional monotone linear reconstruction procedures. The results obtained for a transonic flow over a circular arc suggest that the preconditioned sparse matrix solvers perform better than the other methods as the number of elements in the mesh increases.

High Relaxivity Gadolinium Hydroxypyridonate-Viral Capsid Conjugates: Nano-sized MRI Contrast Agents

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meux, Susan C.; Datta, Ankona; Hooker, Jacob M.

2007-08-29

High relaxivity macromolecular contrast agents based on the conjugation of gadolinium chelates to the interior and exterior surfaces of MS2 viral capsids are assessed. The proton nuclear magnetic relaxation dispersion (NMRD) profiles of the conjugates show up to a five-fold increase in relaxivity, leading to a peak relaxivity (per Gd{sup 3+} ion) of 41.6 mM{sup -1}s{sup -1} at 30 MHz for the internally modified capsids. Modification of the exterior was achieved through conjugation to flexible lysines, while internal modification was accomplished by conjugation to relatively rigid tyrosines. Higher relaxivities were obtained for the internally modified capsids, showing that (1) theremore » is facile diffusion of water to the interior of capsids and (2) the rigidity of the linker attaching the complex to the macromolecule is important for obtaining high relaxivity enhancements. The viral capsid conjugated gadolinium hydroxypyridonate complexes appear to possess two inner-sphere water molecules (q = 2) and the NMRD fittings highlight the differences in the local motion for the internal ({tau}{sub RI} = 440 ps) and external ({tau}{sub RI} = 310 ps) conjugates. These results indicate that there are significant advantages of using the internal surface of the capsids for contrast agent attachment, leaving the exterior surface available for the installation of tissue targeting groups.« less

Electron Spin Relaxation Rates for High-Spin Fe(III) in Iron Transferrin Carbonate and Iron Transferrin Oxalate

PubMed Central

Gaffney, Betty Jean; Eaton, Gareth R.; Eaton*, Sandra S.

2005-01-01

To optimize simulations of CW EPR spectra for high-spin Fe(III) with zero-field splitting comparable to the EPR quantum, information is needed on the factors that contribute to the line shapes and line widths. Continuous wave electron paramagnetic resonance (EPR) spectra obtained for iron transferrin carbonate from 4 to 150 K and for iron transferrin oxalate from 4 to 100 K did not exhibit significant temperature dependence of the line shape, which suggested that the line shapes were not relaxation determined. To obtain direct information concerning the electron spin relaxation rates, electron spin echo and inversion recovery EPR were used to measure T1 and Tm for the high-spin Fe(III) in iron transferrin carbonate and iron transferrin oxalate between 5 and 20–30 K. For comparison with the data for the transferrin complexes, relaxation times were obtained for tris(oxalato)ferrate(III). The relaxation rates are similar for the three complexes and do not exhibit a strong dependence on position in the spectrum. Extrapolation of the observed temperature dependence of the relaxation rates to higher temperatures gives values consistent with the conclusion that the CW line shapes are not relaxation determined up to 150 K. PMID:16429607

NMR Investigation of Chloromethane Complexes of Cryptophane-A and Its Analogue with Butoxy Groups

PubMed Central

2014-01-01

Host–guest complexes between cryptophane-A as host and dichloromethane and chloroform as guests are investigated using 1H and 13C NMR spectroscopy. Moreover, a related cryptophane, with the methoxy groups replaced by butoxy units (cryptophane-But), and its complexes with the same guests were also studied. Variable temperature spectra showed effects of chemical exchange between the free and bound guests, as well as of conformational exchange of the host. The guest exchange was studied quantitatively by exchange spectroscopy or line shape analysis. Extraction of kinetic and thermodynamic parameters led to the characterization of the affinity between guests and hosts. On the other hand, the host exchange was investigated by means of 13C Carr–Purcell–Meiboom–Gill (CPMG) relaxation dispersion which aims at the determination of the transverse relaxation rate R2, the inverse of the transverse relaxation time T2, as a function of the repetition of the π pulses in a CPMG train. The variation of the measured transverse relaxation rate with the repetition rate νCPMG indicated conformational exchange occurring on the microsecond–millisecond time scale. Structural information was obtained through measurements of cross-relaxation rates, both within the host and between the host and the guest protons. The NMR results were supported by DFT calculations. PMID:24472055

Magnetic blocking at 10 K and a dipolar-mediated avalanche in salts of the bis(η8-cyclooctatetraenide) complex [Er(COT)2]-.

PubMed

Meihaus, Katie R; Long, Jeffrey R

2013-11-27

The structures and magnetic properties of [K(18-crown-6)](+) (1) and [K(18-crown-6)(THF)2](+) (2) salts of the η(8)-cyclooctatetraenide sandwich complex [Er(COT)2](-) (COT(2-) = cyclooctatetraene dianion) are reported. Despite slight differences in symmetry, both compounds exhibit slow magnetic relaxation under zero applied dc field with relaxation barriers of ∼150 cm(-1) and waist-restricted magnetic hysteresis. Dc relaxation and dilution studies suggest that the drop in the magnetic hysteresis near zero field is influenced by a bulk magnetic avalanche effect coupled with tunneling of the magnetization. Through dilution with [K(18-crown-6)(THF)2][Y(COT)2] (3), these phenomena are substantially quenched, resulting in an open hysteresis loop to 10 K. Importantly, this represents the highest blocking temperature yet observed for a mononuclear complex and the second highest for any single-molecule magnet. A comprehensive comparative analysis of the magnetism of [K(18-crown-6)][Ln(COT)2] (Ln = Sm, Tb, Dy, Ho, Yb) reveals slow relaxation only for [K(18-crown-6)][Dy(COT)2] (4) with weak temperature dependence. Collectively, these results highlight the utility of an equatorial ligand field for facilitating slow magnetic relaxation in the prolate Er(III) ion.

A study of the dynamics and photochemistry of vibrationally excited ozone in the middle atmosphere

NASA Astrophysics Data System (ADS)

Kaufmann, M.; Gil-Lopez, S.; Imk-Iaa Mipas/Envisat Team

The vibrational states of ozone depart from local thermodynamic equilibrium (LTE) due to radiative absorption, chemical pumping, spontaneous emission, and photochemical reaction. The recombination reaction of O+O_2 is the most important source of highly excited ozone, however the distribution of the energy disposal (nascent distribution) is poorly known. In addition, the collisional relaxation scheme is another significant source of uncertainty in the modeling of ozone infrared radiation. We have built a non-LTE model being part of the Generic RAdiative traNsfer AnD non-LTE population Algorithm (GRANADA) that represents the nascent distribution by means of a linear surprisal model. For the collisional relaxation we extrapolate measured rates of the fundamental bands to hot band transitions by using a Landau-Teller type scaling in combination with a relaxation-path dependent energy-gap model. In this talk we present model results in terms of ozone vibrational temperatures and atmospheric limb radiances in the 4-15 μm region. The modeled limb spectra will be compared with measurements from the MIPAS (Michelson Interferometer for Passive Atmosphere Sounding) instrument on board of the polar orbiter ENVISAT. The high spectral resolution of this instrument gives a unique opportunity to observe ozone non-LTE emissions down to the lower stratosphere where ozone densities are high enough to sense even highly excited vibrational states. These give valuable information for the validation of the non-LTE scheme, and therefore will improve the quality of upper mesospheric ozone retrievals.

Re-polarization of nuclear spins using selective SABRE-INEPT.

PubMed

Knecht, Stephan; Kiryutin, Alexey S; Yurkovskaya, Alexandra V; Ivanov, Konstantin L

2018-02-01

A method is proposed for significant improvement of NMR pulse sequences used in high-field SABRE (Signal Amplification By Reversible Exchange) experiments. SABRE makes use of spin order transfer from parahydrogen (pH 2 , the H 2 molecule in its singlet spin state) to a substrate in a transient organometallic Ir-based complex. The technique proposed here utilizes "re-polarization", i.e., multiple application of an NMR pulse sequence used for spin order transfer. During re-polarization only the form of the substrate, which is bound to the complex, is excited by selective NMR pulses and the resulting polarization is transferred to the free substrate via chemical exchange. Owing to the fact that (i) only a small fraction of the substrate molecules is in the bound form and (ii) spin relaxation of the free substrate is slow, the re-polarization scheme provides greatly improved NMR signal enhancement, ε. For instance, when pyridine is used as a substrate, single use of the SABRE-INEPT sequence provides ε≈260 for 15 N nuclei, whereas SABRE-INEPT with re-polarization yields ε>2000. We anticipate that the proposed method is useful for achieving maximal NMR enhancement with spin hyperpolarization techniques. Copyright © 2017 Elsevier Inc. All rights reserved.

Re-polarization of nuclear spins using selective SABRE-INEPT

NASA Astrophysics Data System (ADS)

Knecht, Stephan; Kiryutin, Alexey S.; Yurkovskaya, Alexandra V.; Ivanov, Konstantin L.

2018-02-01

A method is proposed for significant improvement of NMR pulse sequences used in high-field SABRE (Signal Amplification By Reversible Exchange) experiments. SABRE makes use of spin order transfer from parahydrogen (pH2, the H2 molecule in its singlet spin state) to a substrate in a transient organometallic Ir-based complex. The technique proposed here utilizes "re-polarization", i.e., multiple application of an NMR pulse sequence used for spin order transfer. During re-polarization only the form of the substrate, which is bound to the complex, is excited by selective NMR pulses and the resulting polarization is transferred to the free substrate via chemical exchange. Owing to the fact that (i) only a small fraction of the substrate molecules is in the bound form and (ii) spin relaxation of the free substrate is slow, the re-polarization scheme provides greatly improved NMR signal enhancement, ε . For instance, when pyridine is used as a substrate, single use of the SABRE-INEPT sequence provides ε ≈ 260 for 15N nuclei, whereas SABRE-INEPT with re-polarization yields ε > 2000 . We anticipate that the proposed method is useful for achieving maximal NMR enhancement with spin hyperpolarization techniques.

Collective dynamic dipole moment and orientation fluctuations, cooperative hydrogen bond relaxations, and their connections to dielectric relaxation in ionic acetamide deep eutectics: Microscopic insight from simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Das, Suman; Biswas, Ranjit, E-mail: ranjit@bose.res.in, E-mail: biswaroop.mukherjee@gmail.com; Thematic Unit for Excellence – Computational Materials Science, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098

The paper reports a detailed simulation study on collective reorientational relaxation, cooperative hydrogen bond (H-bond) fluctuations, and their connections to dielectric relaxation (DR) in deep eutectic solvents made of acetamide and three uni-univalent electrolytes, lithium nitrate (LiNO{sub 3}), lithium bromide (LiBr), and lithium perchlorate (LiClO{sub 4}). Because cooperative H-bond fluctuations and ion migration complicate the straightforward interpretation of measured DR timescales in terms of molecular dipolar rotations for these conducting media which support extensive intra- and inter-species H-bonding, one needs to separate out the individual components from the overall relaxation for examining the microscopic origin of various timescales. The presentmore » study does so and finds that reorientation of ion-complexed acetamide molecules generates relaxation timescales that are in sub-nanosecond to nanosecond range. This explains in molecular terms the nanosecond timescales reported by recent giga-Hertz DR measurements. Interestingly, the simulated survival timescale for the acetamide-Li{sup +} complex has been found to be a few tens of nanosecond, suggesting such a cation-complexed species may be responsible for a similar timescale reported by mega-Hertz DR measurements of acetamide/potassium thiocyanate deep eutectics near room temperature. The issue of collective versus single particle relaxation is discussed, and jump waiting time distributions are determined. Dependence on anion-identity in each of the cases has been examined. In short, the present study demonstrates that assumption of nano-sized domain formation is not required for explaining the DR detected nanosecond and longer timescales in these media.« less

A new method for predicting response in complex linear systems. II. [under random or deterministic steady state excitation

NASA Technical Reports Server (NTRS)

Bogdanoff, J. L.; Kayser, K.; Krieger, W.

1977-01-01

The paper describes convergence and response studies in the low frequency range of complex systems, particularly with low values of damping of different distributions, and reports on the modification of the relaxation procedure required under these conditions. A new method is presented for response estimation in complex lumped parameter linear systems under random or deterministic steady state excitation. The essence of the method is the use of relaxation procedures with a suitable error function to find the estimated response; natural frequencies and normal modes are not computed. For a 45 degree of freedom system, and two relaxation procedures, convergence studies and frequency response estimates were performed. The low frequency studies are considered in the framework of earlier studies (Kayser and Bogdanoff, 1975) involving the mid to high frequency range.

Relaxation Revisited: A Fresh Look at Multigrid for Steady Flows

NASA Technical Reports Server (NTRS)

Roberts, Thomas W.; Swanson, R. C.; Sidilkover, David

1997-01-01

The year 1971 saw the publication of one of the landmark papers in computational aerodynamics, that of Murman and Cole. As with many seminal works, its significance lies not so much in the specific problem that it addressed| small disturbance, plane transonic flow - but in the identification of a general approach to the solution of a technically important and theoretically difficult problem. The key features of Murman and Cole's work were the use of type- dependent differencing to correctly account for the proper domain of dependence of a mixed elliptic/hyperbolic equation, and the introduction of line relaxation to solve the steady flow equation. All subsequent work in transonic potential flows was based on these concepts. Jameson extended Murman and Cole's ideas to the full potential equation with two important contributions. First, he introduced the rotated difference stencil, which generalized the Murman and Cole type-dependent difference operator to general coordinates. Second, he used the interpretation, introduced by Garabedian, of relaxation as an iteration in artificial time to construct stable relaxation schemes, generalizing the original line relaxation method of Reference. The decade of the 1970s saw an explosion of activity in the solution of transonic potential flows, which has been summarized in the review article of Caughey.

Structure, magnetic behavior, and anisotropy of homoleptic trinuclear lanthanoid 8-quinolinolate complexes.

PubMed

Chilton, Nicholas F; Deacon, Glen B; Gazukin, Olga; Junk, Peter C; Kersting, Berthold; Langley, Stuart K; Moubaraki, Boujemaa; Murray, Keith S; Schleife, Frederik; Shome, Mahasish; Turner, David R; Walker, Julia A

2014-03-03

Three complexes of the form [Ln(III)3(OQ)9] (Ln = Gd, Tb, Dy; OQ = 8-quinolinolate) have been synthesized and their magnetic properties studied. The trinuclear complexes adopt V-shaped geometries with three bridging 8-quinolinolate oxygen atoms between the central and peripheral eight-coordinate metal atoms. The magnetic properties of these three complexes differ greatly. Variable-temperature direct-current (dc) magnetic susceptibility measurements reveal that the gadolinium and terbium complexes display weak antiferromagnetic nearest-neighbor magnetic exchange interactions. This was quantified in the isotropic gadolinium case with an exchangecoupling parameter of J = -0.068(2) cm(-1). The dysprosium compound displays weak ferromagnetic exchange. Variable-frequency and -temperature alternating-current magnetic susceptibility measurements on the anisotropic cases reveal that the dysprosium complex displays single-molecule-magnet behavior, in zero dc field, with two distinct relaxation modes of differing time scales within the same molecule. Analysis of the data revealed anisotropy barriers of Ueff = 92 and 48 K for the two processes. The terbium complex, on the other hand, displays no such behavior in zero dc field, but upon application of a static dc field, slow magnetic relaxation can be observed. Ab initio and electrostatic calculations were used in an attempt to explain the origin of the experimentally observed slow relaxation of the magnetization for the dysprosium complex.

Structural and magnetic conformation of a cerocene [Ce(COT'')2]- exhibiting a uniconfigurational f1 ground state and slow-magnetic relaxation.

PubMed

Le Roy, Jennifer J; Korobkov, Ilia; Kim, Jee Eon; Schelter, Eric J; Murugesu, Muralee

2014-02-21

Magnet-like behaviour, in the form of slow relaxation of the magnetization, was observed for a monometallic cerium(III) sandwich complex. The use of trimethylsilyl substituted COT ligands (COT'') led to the formation of a staggered COT'' arrangement in the cerocene-type sandwich complex with a well-defined oxidation state of +3 for the Ce ion.

A Relaxation Method for Nonlocal and Non-Hermitian Operators

NASA Astrophysics Data System (ADS)

Lagaris, I. E.; Papageorgiou, D. G.; Braun, M.; Sofianos, S. A.

1996-06-01

We present a grid method to solve the time dependent Schrödinger equation (TDSE). It uses the Crank-Nicholson scheme to propagate the wavefunction forward in time and finite differences to approximate the derivative operators. The resulting sparse linear system is solved by the symmetric successive overrelaxation iterative technique. The method handles local and nonlocal interactions and Hamiltonians that correspond to either Hermitian or to non-Hermitian matrices with real eigenvalues. We test the method by solving the TDSE in the imaginary time domain, thus converting the time propagation to asymptotic relaxation. Benchmark problems solved are both in one and two dimensions, with local, nonlocal, Hermitian and non-Hermitian Hamiltonians.

Randomized central limit theorems: A unified theory.

PubMed

Eliazar, Iddo; Klafter, Joseph

2010-08-01

The central limit theorems (CLTs) characterize the macroscopic statistical behavior of large ensembles of independent and identically distributed random variables. The CLTs assert that the universal probability laws governing ensembles' aggregate statistics are either Gaussian or Lévy, and that the universal probability laws governing ensembles' extreme statistics are Fréchet, Weibull, or Gumbel. The scaling schemes underlying the CLTs are deterministic-scaling all ensemble components by a common deterministic scale. However, there are "random environment" settings in which the underlying scaling schemes are stochastic-scaling the ensemble components by different random scales. Examples of such settings include Holtsmark's law for gravitational fields and the Stretched Exponential law for relaxation times. In this paper we establish a unified theory of randomized central limit theorems (RCLTs)-in which the deterministic CLT scaling schemes are replaced with stochastic scaling schemes-and present "randomized counterparts" to the classic CLTs. The RCLT scaling schemes are shown to be governed by Poisson processes with power-law statistics, and the RCLTs are shown to universally yield the Lévy, Fréchet, and Weibull probability laws.

Low-complexity and modulation-format-independent carrier phase estimation scheme using linear approximation for elastic optical networks

NASA Astrophysics Data System (ADS)

Yang, Tao; Chen, Xue; Shi, Sheping; Sun, Erkun; Shi, Chen

2018-03-01

We propose a low-complexity and modulation-format-independent carrier phase estimation (CPE) scheme based on two-stage modified blind phase search (MBPS) with linear approximation to compensate the phase noise of arbitrary m-ary quadrature amplitude modulation (m-QAM) signals in elastic optical networks (EONs). Comprehensive numerical simulations are carried out in the case that the highest possible modulation format in EONs is 256-QAM. The simulation results not only verify its advantages of higher estimation accuracy and modulation-format independence, i.e., universality, but also demonstrate that the implementation complexity is significantly reduced by at least one-fourth in comparison with the traditional BPS scheme. In addition, the proposed scheme shows similar laser linewidth tolerance with the traditional BPS scheme. The slightly better OSNR performance of the scheme is also experimentally validated for PM-QPSK and PM-16QAM systems, respectively. The coexistent advantages of low-complexity and modulation-format-independence could make the proposed scheme an attractive candidate for flexible receiver-side DSP unit in EONs.

Dielectric relaxations on erythrocyte membrane as revealed by spectrin denaturation.

PubMed

Ivanov, I T; Paarvanova, B

2016-08-01

We studied the effect of spectrin denaturation at 49.5°C (TA) on the dielectric relaxations and related changes in the complex impedance, Z*, complex capacitance, C*, and dielectric loss curve of suspensions containing human erythrocytes, erythrocyte ghost membranes (EMs) and Triton-X-100 residues of EMs. The loss curve prior to, minus the loss curve after TA, resulted in a bell-shaped peak at 1.5MHz. The changes in the real and imaginary components of Z* and C* at TA, i.e., ΔZre, ΔZim, ΔCre and ΔCim, calculated in the same way, strongly varied with frequency. Between 1.0 and 12MHz the -ΔZim vs ΔZre, and ΔCim vs ΔCre plots depicted semicircles with critical frequencies, fcr, at 2.5MHz expressing recently reported relaxation of spectrin dipoles. Between 0.02 and 1.0MHz the -ΔZim vs ΔZre plot exhibited another relaxation whose fcr mirrored that of beta relaxation. This relaxation was absent on Triton-X-shells, while on erythrocytes and EMs it was inhibited by selective dissociation of either attachment sites between spectrin and bilayer. Considering above findings and inaccessibility of cytosole to outside field at such frequencies, the latter relaxation was assumed originating from a piezoelectric effect on the highly deformable spectrin filaments. Copyright © 2016 Elsevier B.V. All rights reserved.

Fast Approximations of the Rotational Diffusion Tensor and their Application to Structural Assembly of Molecular Complexes

PubMed Central

Berlin, Konstantin; O’Leary, Dianne P.; Fushman, David

2011-01-01

We present and evaluate a rigid-body, deterministic, molecular docking method, called ELMDOCK, that relies solely on the three-dimensional structure of the individual components and the overall rotational diffusion tensor of the complex, obtained from nuclear spin-relaxation measurements. We also introduce a docking method, called ELMPATIDOCK, derived from ELMDOCK and based on the new concept of combining the shape-related restraints from rotational diffusion with those from residual dipolar couplings, along with ambiguous contact/interface-related restraints obtained from chemical shift perturbations. ELMDOCK and ELMPATIDOCK use two novel approximations of the molecular rotational diffusion tensor that allow computationally efficient docking. We show that these approximations are accurate enough to properly dock the two components of a complex without the need to recompute the diffusion tensor at each iteration step. We analyze the accuracy, robustness, and efficiency of these methods using synthetic relaxation data for a large variety of protein-protein complexes. We also test our method on three protein systems for which the structure of the complex and experimental relaxation data are available, and analyze the effect of flexible unstructured tails on the outcome of docking. Additionally, we describe a method for integrating the new approximation methods into the existing docking approaches that use the rotational diffusion tensor as a restraint. The results show that the proposed docking method is robust against experimental errors in the relaxation data or structural rearrangements upon complex formation and is computationally more efficient than current methods. The developed approximations are accurate enough to be used in structure refinement protocols. PMID:21604302

Fast approximations of the rotational diffusion tensor and their application to structural assembly of molecular complexes.

PubMed

Berlin, Konstantin; O'Leary, Dianne P; Fushman, David

2011-07-01

We present and evaluate a rigid-body, deterministic, molecular docking method, called ELMDOCK, that relies solely on the three-dimensional structure of the individual components and the overall rotational diffusion tensor of the complex, obtained from nuclear spin-relaxation measurements. We also introduce a docking method, called ELMPATIDOCK, derived from ELMDOCK and based on the new concept of combining the shape-related restraints from rotational diffusion with those from residual dipolar couplings, along with ambiguous contact/interface-related restraints obtained from chemical shift perturbations. ELMDOCK and ELMPATIDOCK use two novel approximations of the molecular rotational diffusion tensor that allow computationally efficient docking. We show that these approximations are accurate enough to properly dock the two components of a complex without the need to recompute the diffusion tensor at each iteration step. We analyze the accuracy, robustness, and efficiency of these methods using synthetic relaxation data for a large variety of protein-protein complexes. We also test our method on three protein systems for which the structure of the complex and experimental relaxation data are available, and analyze the effect of flexible unstructured tails on the outcome of docking. Additionally, we describe a method for integrating the new approximation methods into the existing docking approaches that use the rotational diffusion tensor as a restraint. The results show that the proposed docking method is robust against experimental errors in the relaxation data or structural rearrangements upon complex formation and is computationally more efficient than current methods. The developed approximations are accurate enough to be used in structure refinement protocols. Copyright © 2011 Wiley-Liss, Inc.

Scalable quantum information processing with atomic ensembles and flying photons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mei Feng; Yu Yafei; Feng Mang

2009-10-15

We present a scheme for scalable quantum information processing with atomic ensembles and flying photons. Using the Rydberg blockade, we encode the qubits in the collective atomic states, which could be manipulated fast and easily due to the enhanced interaction in comparison to the single-atom case. We demonstrate that our proposed gating could be applied to generation of two-dimensional cluster states for measurement-based quantum computation. Moreover, the atomic ensembles also function as quantum repeaters useful for long-distance quantum state transfer. We show the possibility of our scheme to work in bad cavity or in weak coupling regime, which could muchmore » relax the experimental requirement. The efficient coherent operations on the ensemble qubits enable our scheme to be switchable between quantum computation and quantum communication using atomic ensembles.« less

Interpretation of ES, CS, and IOS approximations within a translational-internal coupling scheme. II. Application to atom--diatom kinetic cross sections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coombe, D.A.; Snider, R.F.

1980-02-15

ES, CS, and IOS approximations to atom--diatom kinetic cross sections are derived. In doing so, reduced S-matrices in a translational-internal coupling scheme are stressed. This entails the insertion of recently obtained approximate reduced S-matrices in the translational-internal coupling scheme into previously derived general expressions for the kinetic cross sections. Of special interest is the structure (rotational j quantum number dependence) of the kinetic cross sections associated with the Senftleben Beenakker effects and of pure internal state relaxation phenomena. The viscomagnetic effect is used as an illustrative example. It is found in particular that there is a great similarity of structuremore » between the energy sudden (and IOS) approximation and the previously derived distorted wave Born results.« less

Frequency response control of semiconductor laser by using hybrid modulation scheme.

PubMed

Mieda, Shigeru; Yokota, Nobuhide; Isshiki, Ryuto; Kobayashi, Wataru; Yasaka, Hiroshi

2016-10-31

A hybrid modulation scheme that simultaneously applies the direct current modulation and intra-cavity loss modulation to a semiconductor laser is proposed. Both numerical calculations using rate equations and experiments using a fabricated laser show that the hybrid modulation scheme can control the frequency response of the laser by changing a modulation ratio and time delay between the two modulations. The modulation ratio and time delay provide the degree of signal mixing of the two modulations and an optimum condition is found when a non-flat frequency response for the intra-cavity loss modulation is compensated by that for the direct current modulation. We experimentally confirm a 8.64-dB improvement of the modulation sensitivity at 20 GHz compared with the pure direct current modulation with a 0.7-dB relaxation oscillation peak.

An atomistic simulation scheme for modeling crystal formation from solution.

PubMed

Kawska, Agnieszka; Brickmann, Jürgen; Kniep, Rüdiger; Hochrein, Oliver; Zahn, Dirk

2006-01-14

We present an atomistic simulation scheme for investigating crystal growth from solution. Molecular-dynamics simulation studies of such processes typically suffer from considerable limitations concerning both system size and simulation times. In our method this time-length scale problem is circumvented by an iterative scheme which combines a Monte Carlo-type approach for the identification of ion adsorption sites and, after each growth step, structural optimization of the ion cluster and the solvent by means of molecular-dynamics simulation runs. An important approximation of our method is based on assuming full structural relaxation of the aggregates between each of the growth steps. This concept only holds for compounds of low solubility. To illustrate our method we studied CaF2 aggregate growth from aqueous solution, which may be taken as prototypes for compounds of very low solubility. The limitations of our simulation scheme are illustrated by the example of NaCl aggregation from aqueous solution, which corresponds to a solute/solvent combination of very high salt solubility.

Gd-complexes of macrocyclic DTPA conjugates of 1,1'-bis(amino)ferrocenes as high relaxivity MRI blood-pool contrast agents (BPCAs).

PubMed

Kim, Hee-Kyung; Park, Ji-Ae; Kim, Kyeong Min; Nasiruzzaman, Sk Md; Kang, Duk-Sik; Lee, Jongmin; Chang, Yongmin; Kim, Tae-Jeong

2010-11-28

We report the synthesis of macrocyclic DTPA conjugates of 1,1'-bis(amino)ferrocenes (1a-b) and their Gd-complexes [Gd(L)(H(2)O)] (2a-b, L = 1a-b) for use as new MRI blood-pool contrast agents. High R(1) relaxivity in HSA as well as high thermodynamic and kinetic stabilities is observed for 2a.

Incorporation of nonlinear thermorheological complexity into the phenomenologies of structural relaxation.

PubMed

Hodge, Ian M

2005-09-22

A distribution of activation energies is introduced into the nonlinear Adam-Gibbs ("Hodge-Scherer") phenomenology for structural relaxation. The resulting dependencies of the stretched exponential beta parameter on thermodynamic temperature and fictive temperature (nonlinear thermorheological complexity) are derived. No additional adjustable parameters are introduced, and contact is made with the predictions of the random first-order transition theory of aging of Lubchenko and Wolynes [J. Chem. Physics121, 2852 (2004)].

Complex capacitance spectroscopy as a probe for oxidation process of AlO{sub x}-based magnetic tunnel junctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, J.C.A.; Hsu, C.Y.; Taiwan SPIN Research Center, National Chung Cheng University, Chiayi, Taiwan

2004-12-13

Proper as well as under- and over-oxided CoFe-AlO{sub x}-CoFe magnetic tunnel junctions (MTJs) have been systematically investigated in a frequency range from 10{sup 2} to 10{sup 8} Hz by complex capacitance spectroscopy. The dielectric relaxation behavior of the MTJs remarkably disobeys the typical Cole-Cole arc law probably due to the existence of imperfectly blocked Schottky barrier in the metal-insulator interface. The dielectric relaxation response can be successfully modeled on the basis of Debye relaxation by incorporating an interfacial dielectric contribution. In addition, complex capacitance spectroscopy demonstrates significant sensitivity to the oxidation process of metallic Al layers, i.e., almost a fingerprintmore » of under, proper, and over oxidation. This technique provides a fast and simple method to inspect the AlO{sub x} barrier quality of MTJs.« less

Vibrational energy flow controls internal conversion in a transition metal complex.

PubMed

Hedley, Gordon J; Ruseckas, Arvydas; Samuel, Ifor D W

2010-09-02

Internal conversion (IC) between excited electronic states is a fundamental photophysical process that is important for understanding protection from UV radiation, energy transfer pathways and electron injection in artificial photosynthetic systems and organic solar cells. We have studied IC between three singlet MLCT states in an iridium complex using femtosecond fluorescence spectroscopy. Very fast IC with a time constant of <20 fs is observed from the highest state and a much slower relaxation to the lowest energy singlet state on a 70 fs time scale. The abrupt slowdown of the relaxation rate occurs when there is >0.6 eV of vibrational energy stored in the complex that has to be dissipated by intramolecular vibrational redistribution before further IC to the lower energy states can occur. These results show that the ability to dissipate vibrational energy can control the relaxation process in this class of materials.

Aerothermodynamic Design Sensitivities for a Reacting Gas Flow Solver on an Unstructured Mesh Using a Discrete Adjoint Formulation

NASA Astrophysics Data System (ADS)

Thompson, Kyle Bonner

An algorithm is described to efficiently compute aerothermodynamic design sensitivities using a decoupled variable set. In a conventional approach to computing design sensitivities for reacting flows, the species continuity equations are fully coupled to the conservation laws for momentum and energy. In this algorithm, the species continuity equations are solved separately from the mixture continuity, momentum, and total energy equations. This decoupling simplifies the implicit system, so that the flow solver can be made significantly more efficient, with very little penalty on overall scheme robustness. Most importantly, the computational cost of the point implicit relaxation is shown to scale linearly with the number of species for the decoupled system, whereas the fully coupled approach scales quadratically. Also, the decoupled method significantly reduces the cost in wall time and memory in comparison to the fully coupled approach. This decoupled approach for computing design sensitivities with the adjoint system is demonstrated for inviscid flow in chemical non-equilibrium around a re-entry vehicle with a retro-firing annular nozzle. The sensitivities of the surface temperature and mass flow rate through the nozzle plenum are computed with respect to plenum conditions and verified against sensitivities computed using a complex-variable finite-difference approach. The decoupled scheme significantly reduces the computational time and memory required to complete the optimization, making this an attractive method for high-fidelity design of hypersonic vehicles.

Characterization of Dynamics in Complex Lyophilized Formulations: I. Comparison of Relaxation Times Measured by Isothermal Calorimetry with Data Estimated from the Width of the Glass Transition Temperature Region

PubMed Central

Chieng, Norman; Mizuno, Masayasu; Pikal, Michael

2013-01-01

The purposes of this study are to characterize the relaxation dynamics in complex freeze dried formulations and to investigate the quantitative relationship between the structural relaxation time as measured by thermal activity monitor (TAM) and that estimated from the width of the glass transition temperature (ΔTg). The latter method has advantages over TAM because it is simple and quick. As part of this objective, we evaluate the accuracy in estimating relaxation time data at higher temperatures (50°C and 60°C) from TAM data at lower temperature (40°C) and glass transition region width (ΔTg) data obtained by differential scanning calorimetry. Formulations studied here were hydroxyethyl starch (HES)-disaccharide, HES-polyol and HES-disaccharide-polyol at various ratios. We also re-examine, using TAM derived relaxation times, the correlation between protein stability (human growth hormone, hGH) and relaxation times explored in a previous report, which employed relaxation time data obtained from ΔTg. Results show that most of the freeze dried formulations exist in single amorphous phase, and structural relaxation times were successfully measured for these systems. We find a reasonably good correlation between TAM measured relaxation times and corresponding data obtained from estimates based on ΔTg, but the agreement is only qualitative. The comparison plot showed that TAM data is directly proportional to the 1/3 power of ΔTg data, after correcting for an offset. Nevertheless, the correlation between hGH stability and relaxation time remained qualitatively the same as found with using ΔTg derived relaxation data, and it was found that the modest extrapolation of TAM data to higher temperatures using ΔTg method and TAM data at 40°C resulted in quantitative agreement with TAM measurements made at 50 °C and 60 °C, provided the TAM experiment temperature is well below the Tg of the sample. PMID:23608636

Initial conditions and ENSO prediction using a coupled ocean-atmosphere model

NASA Astrophysics Data System (ADS)

Larow, T. E.; Krishnamurti, T. N.

1998-01-01

A coupled ocean-atmosphere initialization scheme using Newtonian relaxation has been developed for the Florida State University coupled ocean-atmosphere global general circulation model. The initialization scheme is used to initialize the coupled model for seasonal forecasting the boreal summers of 1987 and 1988. The atmosphere model is a modified version of the Florida State University global spectral model, resolution T-42. The ocean general circulation model consists of a slightly modified version of the Hamburg's climate group model described in Latif (1987) and Latif et al. (1993). The coupling is synchronous with information exchanged every two model hours. Using ECMWF atmospheric daily analysis and observed monthly mean SSTs, two, 1-year, time-dependent, Newtonian relaxation were performed using the coupled model prior to conducting the seasonal forecasts. The coupled initializations were conducted from 1 June 1986 to 1 June 1987 and from 1 June 1987 to 1 June 1988. Newtonian relaxation was applied to the prognostic atmospheric vorticity, divergence, temperature and dew point depression equations. In the ocean model the relaxation was applied to the surface temperature. Two, 10-member ensemble integrations were conducted to examine the impact of the coupled initialization on the seasonal forecasts. The initial conditions used for the ensembles are the ocean's final state after the initialization and the atmospheric initial conditions are ECMWF analysis. Examination of the SST root mean square error and anomaly correlations between observed and forecasted SSTs in the Niño-3 and Niño-4 regions for the 2 seasonal forecasts, show closer agreement between the initialized forecast than two, 10-member non-initialized ensemble forecasts. The main conclusion here is that a single forecast with the coupled initialization outperforms, in SST anomaly prediction, against each of the control forecasts (members of the ensemble) which do not include such an initialization, indicating possible importance for the inclusion of the atmosphere during the coupled initialization.

Nonlocally sensing the magnetic states of nanoscale antiferromagnets with an atomic spin sensor

PubMed Central

Yan, Shichao; Malavolti, Luigi; Burgess, Jacob A. J.; Droghetti, Andrea; Rubio, Angel; Loth, Sebastian

2017-01-01

The ability to sense the magnetic state of individual magnetic nano-objects is a key capability for powerful applications ranging from readout of ultradense magnetic memory to the measurement of spins in complex structures with nanometer precision. Magnetic nano-objects require extremely sensitive sensors and detection methods. We create an atomic spin sensor consisting of three Fe atoms and show that it can detect nanoscale antiferromagnets through minute, surface-mediated magnetic interaction. Coupling, even to an object with no net spin and having vanishing dipolar stray field, modifies the transition matrix element between two spin states of the Fe atom–based spin sensor that changes the sensor’s spin relaxation time. The sensor can detect nanoscale antiferromagnets at up to a 3-nm distance and achieves an energy resolution of 10 μeV, surpassing the thermal limit of conventional scanning probe spectroscopy. This scheme permits simultaneous sensing of multiple antiferromagnets with a single-spin sensor integrated onto the surface. PMID:28560346

Aerodynamic analysis for aircraft with nacelles, pylons, and winglets at transonic speeds

NASA Technical Reports Server (NTRS)

Boppe, Charles W.

1987-01-01

A computational method has been developed to provide an analysis for complex realistic aircraft configurations at transonic speeds. Wing-fuselage configurations with various combinations of pods, pylons, nacelles, and winglets can be analyzed along with simpler shapes such as airfoils, isolated wings, and isolated bodies. The flexibility required for the treatment of such diverse geometries is obtained by using a multiple nested grid approach in the finite-difference relaxation scheme. Aircraft components (and their grid systems) can be added or removed as required. As a result, the computational method can be used in the same manner as a wind tunnel to study high-speed aerodynamic interference effects. The multiple grid approach also provides high boundary point density/cost ratio. High resolution pressure distributions can be obtained. Computed results are correlated with wind tunnel and flight data using four different transport configurations. Experimental/computational component interference effects are included for cases where data are available. The computer code used for these comparisons is described in the appendices.

Relative multiplexing for minimising switching in linear-optical quantum computing

NASA Astrophysics Data System (ADS)

Gimeno-Segovia, Mercedes; Cable, Hugo; Mendoza, Gabriel J.; Shadbolt, Pete; Silverstone, Joshua W.; Carolan, Jacques; Thompson, Mark G.; O'Brien, Jeremy L.; Rudolph, Terry

2017-06-01

Many existing schemes for linear-optical quantum computing (LOQC) depend on multiplexing (MUX), which uses dynamic routing to enable near-deterministic gates and sources to be constructed using heralded, probabilistic primitives. MUXing accounts for the overwhelming majority of active switching demands in current LOQC architectures. In this manuscript we introduce relative multiplexing (RMUX), a general-purpose optimisation which can dramatically reduce the active switching requirements for MUX in LOQC, and thereby reduce hardware complexity and energy consumption, as well as relaxing demands on performance for various photonic components. We discuss the application of RMUX to the generation of entangled states from probabilistic single-photon sources, and argue that an order of magnitude improvement in the rate of generation of Bell states can be achieved. In addition, we apply RMUX to the proposal for percolation of a 3D cluster state by Gimeno-Segovia et al (2015 Phys. Rev. Lett. 115 020502), and we find that RMUX allows an 2.4× increase in loss tolerance for this architecture.

Ultra-broadband 2D electronic spectroscopy of carotenoid-bacteriochlorophyll interactions in the LH1 complex of a purple bacterium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maiuri, Margherita; Department of Chemistry, Princeton University, Washington Road, Princeton, New Jersey 08544; Réhault, Julien

We investigate the excitation energy transfer (EET) pathways in the photosynthetic light harvesting 1 (LH1) complex of purple bacterium Rhodospirillum rubrum with ultra-broadband two-dimensional electronic spectroscopy (2DES). We employ a 2DES apparatus in the partially collinear geometry, using a passive birefringent interferometer to generate the phase-locked pump pulse pair. This scheme easily lends itself to two-color operation, by coupling a sub-10 fs visible pulse with a sub-15-fs near-infrared pulse. This unique pulse combination allows us to simultaneously track with extremely high temporal resolution both the dynamics of the photoexcited carotenoid spirilloxanthin (Spx) in the visible range and the EET betweenmore » the Spx and the B890 bacterio-chlorophyll (BChl), whose Q{sub x} and Q{sub y} transitions peak at 585 and 881 nm, respectively, in the near-infrared. Global analysis of the one-color and two-color 2DES maps unravels different relaxation mechanisms in the LH1 complex: (i) the initial events of the internal conversion process within the Spx, (ii) the parallel EET from the first bright state S{sub 2} of the Spx towards the Q{sub x} state of the B890, and (iii) the internal conversion from Q{sub x} to Q{sub y} within the B890.« less

Anomalous NMR Relaxation in Cartilage Matrix Components and Native Cartilage: Fractional-Order Models

PubMed Central

Magin, Richard L.; Li, Weiguo; Velasco, M. Pilar; Trujillo, Juan; Reiter, David A.; Morgenstern, Ashley; Spencer, Richard G.

2011-01-01

We present a fractional-order extension of the Bloch equations to describe anomalous NMR relaxation phenomena (T1 and T2). The model has solutions in the form of Mittag-Leffler and stretched exponential functions that generalize conventional exponential relaxation. Such functions have been shown by others to be useful for describing dielectric and viscoelastic relaxation in complex, heterogeneous materials. Here, we apply these fractional-order T1 and T2 relaxation models to experiments performed at 9.4 and 11.7 Tesla on type I collagen gels, chondroitin sulfate mixtures, and to bovine nasal cartilage (BNC), a largely isotropic and homogeneous form of cartilage. The results show that the fractional-order analysis captures important features of NMR relaxation that are typically described by multi-exponential decay models. We find that the T2 relaxation of BNC can be described in a unique way by a single fractional-order parameter (α), in contrast to the lack of uniqueness of multi-exponential fits in the realistic setting of a finite signal-to-noise ratio. No anomalous behavior of T1 was observed in BNC. In the single-component gels, for T2 measurements, increasing the concentration of the largest components of cartilage matrix, collagen and chondroitin sulfate, results in a decrease in α, reflecting a more restricted aqueous environment. The quality of the curve fits obtained using Mittag-Leffler and stretched exponential functions are in some cases superior to those obtained using mono- and bi-exponential models. In both gels and BNC, α appears to account for microstructural complexity in the setting of an altered distribution of relaxation times. This work suggests the utility of fractional-order models to describe T2 NMR relaxation processes in biological tissues. PMID:21498095

Anomalous NMR relaxation in cartilage matrix components and native cartilage: Fractional-order models

NASA Astrophysics Data System (ADS)

Magin, Richard L.; Li, Weiguo; Pilar Velasco, M.; Trujillo, Juan; Reiter, David A.; Morgenstern, Ashley; Spencer, Richard G.

2011-06-01

We present a fractional-order extension of the Bloch equations to describe anomalous NMR relaxation phenomena ( T1 and T2). The model has solutions in the form of Mittag-Leffler and stretched exponential functions that generalize conventional exponential relaxation. Such functions have been shown by others to be useful for describing dielectric and viscoelastic relaxation in complex, heterogeneous materials. Here, we apply these fractional-order T1 and T2 relaxation models to experiments performed at 9.4 and 11.7 Tesla on type I collagen gels, chondroitin sulfate mixtures, and to bovine nasal cartilage (BNC), a largely isotropic and homogeneous form of cartilage. The results show that the fractional-order analysis captures important features of NMR relaxation that are typically described by multi-exponential decay models. We find that the T2 relaxation of BNC can be described in a unique way by a single fractional-order parameter ( α), in contrast to the lack of uniqueness of multi-exponential fits in the realistic setting of a finite signal-to-noise ratio. No anomalous behavior of T1 was observed in BNC. In the single-component gels, for T2 measurements, increasing the concentration of the largest components of cartilage matrix, collagen and chondroitin sulfate, results in a decrease in α, reflecting a more restricted aqueous environment. The quality of the curve fits obtained using Mittag-Leffler and stretched exponential functions are in some cases superior to those obtained using mono- and bi-exponential models. In both gels and BNC, α appears to account for micro-structural complexity in the setting of an altered distribution of relaxation times. This work suggests the utility of fractional-order models to describe T2 NMR relaxation processes in biological tissues.

NMR signal analysis to attribute the components to the solid/liquid phases present in mixes and ice creams.

PubMed

Mariette, François; Lucas, Tiphaine

2005-03-09

The NMR relaxation signals from complex products such as ice cream are hard to interpret because of the multiexponential behavior of the relaxation signal and the difficulty of attributing the NMR relaxation components to specific molecule fractions. An attribution of the NMR relaxation parameters is proposed, however, based on an approach that combines quantitative analysis of the spin-spin and spin-lattice relaxation times and the signal intensities with characterization of the ice cream components. We have been able to show that NMR can be used to describe the crystallized and liquid phases separately. The first component of the spin-spin and spin-lattice relaxation describes the behavior of the protons of the crystallized fat in the mix. The amount of fat crystals can then be estimated. In the case of ice cream, only the spin-lattice relaxation signal from the crystallized fraction is relevant. However, it enables the ice protons and the protons of the crystallized fat to be distinguished. The spin-lattice relaxation time can be used to describe the mobility of the protons in the different crystallized phases and also to quantify the amount of ice crystals and fat crystals in the ice cream. The NMR relaxation of the liquid phase of the mix has a biexponential behavior. A first component is attributable to the liquid fraction of the fat and to the sugars, while a second component is attributable to the aqueous phase. Overall, the study shows that despite the complexity of the NMR signal from ice cream, a number of relevant parameters can be extracted to study the influence of the formulation and of the process stages on the ice fraction, the crystallized fat fraction, and the liquid aqueous fraction.

The simulation of the non-Markovian behaviour of a two-level system

NASA Astrophysics Data System (ADS)

Semina, I.; Petruccione, F.

2016-05-01

Non-Markovian relaxation dynamics of a two-level system is studied with the help of the non-linear stochastic Schrödinger equation with coloured Ornstein-Uhlenbeck noise. This stochastic Schrödinger equation is investigated numerically with an adapted Platen scheme. It is shown, that the memory effects have a significant impact to the dynamics of the system.

Intercomparison of 7 Planetary Boundary-Layer/Surface-Layer Physics Schemes over Complex Terrain for Battlefield Situational Awareness

DTIC Science & Technology

This study considers the performance of 7 of the Weather Research and Forecast model boundary-layer (BL) parameterization schemes in a complex...schemes performed best. The surface parameters, planetary BL structure, and vertical profiles are important for US Army Research Laboratory

Point-source helicity injection for ST plasma startup in Pegasus

NASA Astrophysics Data System (ADS)

Redd, A. J.; Battaglia, D. J.; Bongard, M. W.; Fonck, R. J.; Schlossberg, D. J.

2009-11-01

Plasma current guns are used as point-source DC helicity injectors for forming non-solenoidal tokamak plasmas in the Pegasus Toroidal Experiment. Discharges driven by this injection scheme have achieved Ip>= 100 kA using Iinj<= 4 kA. They form at the outboard midplane, transition to a tokamak-like equilibrium, and continue to grow inward as Ip increases due to helicity injection and outer- PF induction. The maximum Ip is determined by helicity balance (injection rate vs resistive dissipation) and a Taylor relaxation limit, in which Ip√ITF Iinj/w, where w is the radial thickness of the gun-driven edge. Preliminary experiments tentatively confirm these scalings with ITF, Iinj, and w, increasing confidence in this simple relaxation model. Adding solenoidal inductive drive during helicity injection can push Ip up to, but not beyond, the predicted relaxation limit, demonstrating that this is a hard performance limit. Present experiments are focused on increasing the injection voltage (i.e., helicity injection rate) and reducing w. Near-term goals are to further test scalings predicted by the simple relaxation model and to study in detail the observed bursty n=1 activity correlated with rapid increases in Ip.

Numerical Solution of Incompressible Navier-Stokes Equations Using a Fractional-Step Approach

NASA Technical Reports Server (NTRS)

Kiris, Cetin; Kwak, Dochan

1999-01-01

A fractional step method for the solution of steady and unsteady incompressible Navier-Stokes equations is outlined. The method is based on a finite volume formulation and uses the pressure in the cell center and the mass fluxes across the faces of each cell as dependent variables. Implicit treatment of convective and viscous terms in the momentum equations enables the numerical stability restrictions to be relaxed. The linearization error in the implicit solution of momentum equations is reduced by using three subiterations in order to achieve second order temporal accuracy for time-accurate calculations. In spatial discretizations of the momentum equations, a high-order (3rd and 5th) flux-difference splitting for the convective terms and a second-order central difference for the viscous terms are used. The resulting algebraic equations are solved with a line-relaxation scheme which allows the use of large time step. A four color ZEBRA scheme is employed after the line-relaxation procedure in the solution of the Poisson equation for pressure. This procedure is applied to a Couette flow problem using a distorted computational grid to show that the method minimizes grid effects. Additional benchmark cases include the unsteady laminar flow over a circular cylinder for Reynolds Numbers of 200, and a 3-D, steady, turbulent wingtip vortex wake propagation study. The solution algorithm does a very good job in resolving the vortex core when 5th-order upwind differencing and a modified production term in the Baldwin-Barth one-equation turbulence model are used with adequate grid resolution.

Relaxation of ferroelectric states in 2D distributions of quantum dots: EELS simulation

NASA Astrophysics Data System (ADS)

Cortés, C. M.; Meza-Montes, L.; Moctezuma, R. E.; Carrillo, J. L.

2016-06-01

The relaxation time of collective electronic states in a 2D distribution of quantum dots is investigated theoretically by simulating EELS experiments. From the numerical calculation of the probability of energy loss of an electron beam, traveling parallel to the distribution, it is possible to estimate the damping time of ferroelectric-like states. We generate this collective response of the distribution by introducing a mean field interaction among the quantum dots, and then, the model is extended incorporating effects of long-range correlations through a Bragg-Williams approximation. The behavior of the dielectric function, the energy loss function, and the relaxation time of ferroelectric-like states is then investigated as a function of the temperature of the distribution and the damping constant of the electronic states in the single quantum dots. The robustness of the trends and tendencies of our results indicate that this scheme of analysis can guide experimentalists to develop tailored quantum dots distributions for specific applications.

Numerical Evaluation of P-Multigrid Method for the Solution of Discontinuous Galerkin Discretizations of Diffusive Equations

NASA Technical Reports Server (NTRS)

Atkins, H. L.; Helenbrook, B. T.

2005-01-01

This paper describes numerical experiments with P-multigrid to corroborate analysis, validate the present implementation, and to examine issues that arise in the implementations of the various combinations of relaxation schemes, discretizations and P-multigrid methods. The two approaches to implement P-multigrid presented here are equivalent for most high-order discretization methods such as spectral element, SUPG, and discontinuous Galerkin applied to advection; however it is discovered that the approach that mimics the common geometric multigrid implementation is less robust, and frequently unstable when applied to discontinuous Galerkin discretizations of di usion. Gauss-Seidel relaxation converges 40% faster than block Jacobi, as predicted by analysis; however, the implementation of Gauss-Seidel is considerably more expensive that one would expect because gradients in most neighboring elements must be updated. A compromise quasi Gauss-Seidel relaxation method that evaluates the gradient in each element twice per iteration converges at rates similar to those predicted for true Gauss-Seidel.

Strain relaxation of thin Si{sub 0.6}Ge{sub 0.4} grown with low-temperature buffers by molecular beam epitaxy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, M.; Hansson, G. V.; Ni, W.-X.

A double-low-temperature-buffer variable-temperature growth scheme was studied for fabrication of strain-relaxed thin Si{sub 0.6}Ge{sub 0.4} layer on Si(001) by using molecular beam epitaxy (MBE), with particular focuses on the influence of growth temperature of individual low-temperature-buffer layers on the relaxation process and final structural qualities. The low-temperature buffers consisted of a 40 nm Si layer grown at an optimized temperature of {approx}400 deg. C, followed by a 20 nm Si{sub 0.6}Ge{sub 0.4} layer grown at temperatures ranging from 50 to 550 deg. C. A significant relaxation increase together with a surface roughness decrease both by a factor of {approx}2, accompaniedmore » with the cross-hatch/cross-hatch-free surface morphology transition, took place for the sample containing a low-temperature Si{sub 0.6}Ge{sub 0.4} layer that was grown at {approx}200 deg. C. This dramatic change was explained by the association with a certain onset stage of the ordered/disordered growth transition during the low-temperature MBE, where the high density of misfit dislocation segments generated near surface cusps largely facilitated the strain relaxation of the top Si{sub 0.6}Ge{sub 0.4} layer.« less

Quantitative rotating frame relaxometry methods in MRI.

PubMed

Gilani, Irtiza Ali; Sepponen, Raimo

2016-06-01

Macromolecular degeneration and biochemical changes in tissue can be quantified using rotating frame relaxometry in MRI. It has been shown in several studies that the rotating frame longitudinal relaxation rate constant (R1ρ ) and the rotating frame transverse relaxation rate constant (R2ρ ) are sensitive biomarkers of phenomena at the cellular level. In this comprehensive review, existing MRI methods for probing the biophysical mechanisms that affect the rotating frame relaxation rates of the tissue (i.e. R1ρ and R2ρ ) are presented. Long acquisition times and high radiofrequency (RF) energy deposition into tissue during the process of spin-locking in rotating frame relaxometry are the major barriers to the establishment of these relaxation contrasts at high magnetic fields. Therefore, clinical applications of R1ρ and R2ρ MRI using on- or off-resonance RF excitation methods remain challenging. Accordingly, this review describes the theoretical and experimental approaches to the design of hard RF pulse cluster- and adiabatic RF pulse-based excitation schemes for accurate and precise measurements of R1ρ and R2ρ . The merits and drawbacks of different MRI acquisition strategies for quantitative relaxation rate measurement in the rotating frame regime are reviewed. In addition, this review summarizes current clinical applications of rotating frame MRI sequences. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G.

Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this paper, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species andmore » the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.« less

Numerical method of lines for the relaxational dynamics of nematic liquid crystals.

PubMed

Bhattacharjee, A K; Menon, Gautam I; Adhikari, R

2008-08-01

We propose an efficient numerical scheme, based on the method of lines, for solving the Landau-de Gennes equations describing the relaxational dynamics of nematic liquid crystals. Our method is computationally easy to implement, balancing requirements of efficiency and accuracy. We benchmark our method through the study of the following problems: the isotropic-nematic interface, growth of nematic droplets in the isotropic phase, and the kinetics of coarsening following a quench into the nematic phase. Our results, obtained through solutions of the full coarse-grained equations of motion with no approximations, provide a stringent test of the de Gennes ansatz for the isotropic-nematic interface, illustrate the anisotropic character of droplets in the nucleation regime, and validate dynamical scaling in the coarsening regime.

Textbook Multigrid Efficiency for the Steady Euler Equations

NASA Technical Reports Server (NTRS)

Roberts, Thomas W.; Sidilkover, David; Swanson, R. C.

2004-01-01

A fast multigrid solver for the steady incompressible Euler equations is presented. Unlike time-marching schemes, this approach uses relaxation of the steady equations. Application of this method results in a discretization that correctly distinguishes between the advection and elliptic parts of the operator, allowing efficient smoothers to be constructed. Solvers for both unstructured triangular grids and structured quadrilateral grids have been written. Computations for channel flow and flow over a nonlifting airfoil have computed. Using Gauss-Seidel relaxation ordered in the flow direction, textbook multigrid convergence rates of nearly one order-of-magnitude residual reduction per multigrid cycle are achieved, independent of the grid spacing. This approach also may be applied to the compressible Euler equations and the incompressible Navier-Stokes equations.

Computational approach to integrate 3D X-ray microtomography and NMR data

NASA Astrophysics Data System (ADS)

Lucas-Oliveira, Everton; Araujo-Ferreira, Arthur G.; Trevizan, Willian A.; Fortulan, Carlos A.; Bonagamba, Tito J.

2018-07-01

Nowadays, most of the efforts in NMR applied to porous media are dedicated to studying the molecular fluid dynamics within and among the pores. These analyses have a higher complexity due to morphology and chemical composition of rocks, besides dynamic effects as restricted diffusion, diffusional coupling, and exchange processes. Since the translational nuclear spin diffusion in a confined geometry (e.g. pores and fractures) requires specific boundary conditions, the theoretical solutions are restricted to some special problems and, in many cases, computational methods are required. The Random Walk Method is a classic way to simulate self-diffusion along a Digital Porous Medium. Bergman model considers the magnetic relaxation process of the fluid molecules by including a probability rate of magnetization survival under surface interactions. Here we propose a statistical approach to correlate surface magnetic relaxivity with the computational method applied to the NMR relaxation in order to elucidate the relationship between simulated relaxation time and pore size of the Digital Porous Medium. The proposed computational method simulates one- and two-dimensional NMR techniques reproducing, for example, longitudinal and transverse relaxation times (T1 and T2, respectively), diffusion coefficients (D), as well as their correlations. For a good approximation between the numerical and experimental results, it is necessary to preserve the complexity of translational diffusion through the microstructures in the digital rocks. Therefore, we use Digital Porous Media obtained by 3D X-ray microtomography. To validate the method, relaxation times of ideal spherical pores were obtained and compared with the previous determinations by the Brownstein-Tarr model, as well as the computational approach proposed by Bergman. Furthermore, simulated and experimental results of synthetic porous media are compared. These results make evident the potential of computational physics in the analysis of the NMR data for complex porous materials.

Development of a Single Locus Sequence Typing (SLST) Scheme for Typing Bacterial Species Directly from Complex Communities.

PubMed

Scholz, Christian F P; Jensen, Anders

2017-01-01

The protocol describes a computational method to develop a Single Locus Sequence Typing (SLST) scheme for typing bacterial species. The resulting scheme can be used to type bacterial isolates as well as bacterial species directly from complex communities using next-generation sequencing technologies.

Synthesis and evaluation of gadolinium complexes based on PAMAM as MRI contrast agents.

PubMed

Yan, Guo-Ping; Hu, Bin; Liu, Mai-Li; Li, Li-Yun

2005-03-01

Diethylenetriaminepentaacetic acid (DTPA) and pyridoxamine (PM) were incorporated into the amine groups on the surface of ammonia-core poly(amidoamine) dendrimers (PAMAM, Generation 2.0-5.0) to obtain dendritic ligands. These dendritic ligands were reacted with gadolinium chloride to yield the corresponding dendritic gadolinium (Gd) complexes. The dendritic ligands and their gadolinium complexes were characterized by(1)HNMR, IR, UV and elemental analysis. Relaxivity studies showed that the dendritic gadolinium complexes possessed higher relaxation effectiveness compared with the clinically used Gd-DTPA. After administration of the dendritic gadolinium complexes (0.09 mmol kg(-1) ) to rats, magnetic resonance imaging of the liver indicated that the dendritic gadolinium complexes containing pyridoxamine groups enhanced the contrast of the MR images of the liver, provided prolonged intravascular duration and produced highly contrasted visualization of blood vessels.

Can Black Hole Relax Unitarily?

NASA Astrophysics Data System (ADS)

Solodukhin, S. N.

2005-03-01

We review the way the BTZ black hole relaxes back to thermal equilibrium after a small perturbation and how it is seen in the boundary (finite volume) CFT. The unitarity requires the relaxation to be quasi-periodic. It is preserved in the CFT but is not obvious in the case of the semiclassical black hole the relaxation of which is driven by complex quasi-normal modes. We discuss two ways of modifying the semiclassical black hole geometry to maintain unitarity: the (fractal) brick wall and the worm-hole modification. In the latter case the entropy comes out correctly as well.

Importance sampling variance reduction for the Fokker–Planck rarefied gas particle method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collyer, B.S., E-mail: benjamin.collyer@gmail.com; London Mathematical Laboratory, 14 Buckingham Street, London WC2N 6DF; Connaughton, C.

The Fokker–Planck approximation to the Boltzmann equation, solved numerically by stochastic particle schemes, is used to provide estimates for rarefied gas flows. This paper presents a variance reduction technique for a stochastic particle method that is able to greatly reduce the uncertainty of the estimated flow fields when the characteristic speed of the flow is small in comparison to the thermal velocity of the gas. The method relies on importance sampling, requiring minimal changes to the basic stochastic particle scheme. We test the importance sampling scheme on a homogeneous relaxation, planar Couette flow and a lid-driven-cavity flow, and find thatmore » our method is able to greatly reduce the noise of estimated quantities. Significantly, we find that as the characteristic speed of the flow decreases, the variance of the noisy estimators becomes independent of the characteristic speed.« less

Supersonic nonlinear potential analysis

NASA Technical Reports Server (NTRS)

Siclari, M. J.

1984-01-01

The NCOREL computer code was established to compute supersonic flow fields of wings and bodies. The method encompasses an implicit finite difference transonic relaxation method to solve the full potential equation in a spherical coordinate system. Two basic topic to broaden the applicability and usefulness of the present method which is encompassed within the computer code NCOREL for the treatment of supersonic flow problems were studied. The first topic is that of computing efficiency. Accelerated schemes are in use for transonic flow problems. One such scheme is the approximate factorization (AF) method and an AF scheme to the supersonic flow problem is developed. The second topic is the computation of wake flows. The proper modeling of wake flows is important for multicomponent configurations such as wing-body and multiple lifting surfaces where the wake of one lifting surface has a pronounced effect on a downstream body or other lifting surfaces.

Computational plasticity algorithm for particle dynamics simulations

NASA Astrophysics Data System (ADS)

Krabbenhoft, K.; Lyamin, A. V.; Vignes, C.

2018-01-01

The problem of particle dynamics simulation is interpreted in the framework of computational plasticity leading to an algorithm which is mathematically indistinguishable from the common implicit scheme widely used in the finite element analysis of elastoplastic boundary value problems. This algorithm provides somewhat of a unification of two particle methods, the discrete element method and the contact dynamics method, which usually are thought of as being quite disparate. In particular, it is shown that the former appears as the special case where the time stepping is explicit while the use of implicit time stepping leads to the kind of schemes usually labelled contact dynamics methods. The framing of particle dynamics simulation within computational plasticity paves the way for new approaches similar (or identical) to those frequently employed in nonlinear finite element analysis. These include mixed implicit-explicit time stepping, dynamic relaxation and domain decomposition schemes.

Lattice Boltzmann simulation of antiplane shear loading of a stationary crack

NASA Astrophysics Data System (ADS)

Schlüter, Alexander; Kuhn, Charlotte; Müller, Ralf

2018-01-01

In this work, the lattice Boltzmann method is applied to study the dynamic behaviour of linear elastic solids under antiplane shear deformation. In this case, the governing set of partial differential equations reduces to a scalar wave equation for the out of plane displacement in a two dimensional domain. The lattice Boltzmann approach developed by Guangwu (J Comput Phys 161(1):61-69, 2000) in 2006 is used to solve the problem numerically. Some aspects of the scheme are highlighted, including the treatment of the boundary conditions. Subsequently, the performance of the lattice Boltzmann scheme is tested for a stationary crack problem for which an analytic solution exists. The treatment of cracks is new compared to the examples that are discussed in Guangwu's work. Furthermore, the lattice Boltzmann simulations are compared to finite element computations. Finally, the influence of the lattice Boltzmann relaxation parameter on the stability of the scheme is illustrated.

Fourth-order numerical solutions of diffusion equation by using SOR method with Crank-Nicolson approach

NASA Astrophysics Data System (ADS)

Muhiddin, F. A.; Sulaiman, J.

2017-09-01

The aim of this paper is to investigate the effectiveness of the Successive Over-Relaxation (SOR) iterative method by using the fourth-order Crank-Nicolson (CN) discretization scheme to derive a five-point Crank-Nicolson approximation equation in order to solve diffusion equation. From this approximation equation, clearly, it can be shown that corresponding system of five-point approximation equations can be generated and then solved iteratively. In order to access the performance results of the proposed iterative method with the fourth-order CN scheme, another point iterative method which is Gauss-Seidel (GS), also presented as a reference method. Finally the numerical results obtained from the use of the fourth-order CN discretization scheme, it can be pointed out that the SOR iterative method is superior in terms of number of iterations, execution time, and maximum absolute error.

Radiation Modeling with Direct Simulation Monte Carlo

NASA Technical Reports Server (NTRS)

Carlson, Ann B.; Hassan, H. A.

1991-01-01

Improvements in the modeling of radiation in low density shock waves with direct simulation Monte Carlo (DSMC) are the subject of this study. A new scheme to determine the relaxation collision numbers for excitation of electronic states is proposed. This scheme attempts to move the DSMC programs toward a more detailed modeling of the physics and more reliance on available rate data. The new method is compared with the current modeling technique and both techniques are compared with available experimental data. The differences in the results are evaluated. The test case is based on experimental measurements from the AVCO-Everett Research Laboratory electric arc-driven shock tube of a normal shock wave in air at 10 km/s and .1 Torr. The new method agrees with the available data as well as the results from the earlier scheme and is more easily extrapolated to di erent ow conditions.

Marching iterative methods for the parabolized and thin layer Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Israeli, M.

1985-01-01

Downstream marching iterative schemes for the solution of the Parabolized or Thin Layer (PNS or TL) Navier-Stokes equations are described. Modifications of the primitive equation global relaxation sweep procedure result in efficient second-order marching schemes. These schemes take full account of the reduced order of the approximate equations as they behave like the SLOR for a single elliptic equation. The improved smoothing properties permit the introduction of Multi-Grid acceleration. The proposed algorithm is essentially Reynolds number independent and therefore can be applied to the solution of the subsonic Euler equations. The convergence rates are similar to those obtained by the Multi-Grid solution of a single elliptic equation; the storage is also comparable as only the pressure has to be stored on all levels. Extensions to three-dimensional and compressible subsonic flows are discussed. Numerical results are presented.

Gd-Complexes of New Arylpiperazinyl Conjugates of DTPA-Bis(amides): Synthesis, Characterization and Magnetic Relaxation Properties.

PubMed

Ba-Salem, Abdullah O; Ullah, Nisar; Shaikh, M Nasiruzzaman; Faiz, Mohamed; Ul-Haq, Zaheer

2015-04-29

Two new DTPA-bis(amide) based ligands conjugated with the arylpiperazinyl moiety were synthesized and subsequently transformed into their corresponding Gd(III) complexes 1 and 2 of the type [Gd(L)H2O]·nH2O. The relaxivity (R1) of these complexes was measured, which turned out to be comparable with that of Omniscan®, a commercially available MRI contrast agent. The cytotoxicity studies of these complexes indicated that they are non-toxic, which reveals their potential and physiological suitability as MRI contrast agents. All the synthesized ligands and complexes were characterized with the aid of analytical and spectroscopic methods, including elemental analysis, 1H-NMR, FT-IR, XPS and fast atom bombardment (FAB) mass spectrometry.

Interconversion of dynamic modulus to creep compliance and relaxation modulus : numerical modeling and laboratory validation - final report.

DOT National Transportation Integrated Search

2016-09-01

Viscoelastic material functions such as time domain functions, such as, relaxation modulus and creep compliance, : or frequency domain function, such as, complex modulus can be used to characterize the linear viscoelastic behavior : of asphalt concre...

Non-Debye relaxation and resonance phenomena in dielectric spectra of CaCu3Ti4O12 family functional ceramic materials

NASA Astrophysics Data System (ADS)

Turik, A. V.; Bogatin, A. S.

2015-01-01

Experimental data on dielectric spectra of calcium copper titanate, CaCu3Ti4O12 (CCTO) family functional ceramics have been studied and analyzed. It is shown that there are both non-Debye relaxation and resonance regions in their spectra. An occurrence of a retardation of complex permittivity and a relaxation of electric modulus is established. An average relaxation frequency of the electric modulus is considerably (in some cases several orders of magnitude) larger than the retardation frequency of the permittivity. A parallel connection of the capacity and complex conductivity is used to model and interpret experimental data on a negative permittivity in the infralow frequency range. Computer simulation enables us to reveal that the hopping conductivity, characteristic for disordered heterogeneous systems, is to be taken into account to describe adequately experimental data on passing the real part of the capacity (or permittivity) through zero. We have found a critical frequency at which the parallel resonance would take place.

Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method

DOE PAGES

Trochet, Mickaël; Béland, Laurent Karim; Joly, Jean -François; ...

2015-06-16

We study point-defect diffusion in crystalline silicon using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities based on the activation-relaxation technique (ART nouveau), coupled to the standard Stillinger-Weber potential. We focus more particularly on the evolution of crystalline cells with one to four vacancies and one to four interstitials in order to provide a detailed picture of both the atomistic diffusion mechanisms and overall kinetics. We show formation energies, activation barriers for the ground state of all eight systems, and migration barriers for those systems that diffuse. Additionally, we characterize diffusion pathsmore » and special configurations such as dumbbell complex, di-interstitial (IV-pair+2I) superdiffuser, tetrahedral vacancy complex, and more. In conclusion, this study points to an unsuspected dynamical richness even for this apparently simple system that can only be uncovered by exhaustive and systematic approaches such as the kinetic activation-relaxation technique.« less

The study of dielectric relaxation in aqueous carbohydrates solutions using time domain reflectometry technique

NASA Astrophysics Data System (ADS)

Hudge, Pravin G.; Lokhande, Milind P.; Kumbharkhane, Ashok C.

2012-09-01

Complex permittivity spectra of aqueous solutions of monosaccharide ( d-glucose) and disaccharides ( d-sucrose) in the frequency range from 10 MHz to 30 GHz at various concentrations and temperatures have been determined using time domain reflectometry technique. The complex dielectric permittivity spectrum of d-glucose and d-sucrose in water shows Cole-Davidson type behaviour. Dielectric constant (ɛ0) and relaxation time (τ), Kirkwood correlation factor, activation enthalpy and entropy parameters have been determined.

Backbone dynamics in an intramolecular prolylpeptide-SH3 complex from the diphtheria toxin repressor, DtxR

PubMed Central

Bhattacharya, Nilakshee; Yi, Myunggi; Zhou, Huan-Xiang; Logan, Timothy M.

2008-01-01

Summary The diphtheria toxin repressor contains an SH3-like domain that forms an intramolecular complex with a proline-rich (Pr) peptide segment and stabilizes the inactive state of the repressor. Upon activation of DtxR by transition metals, this intramolecular complex must dissociate as the SH3 domain and Pr segment form different interactions in the active repressor. In this study we investigate the dynamics of this intramolecular complex using backbone amide nuclear spin relaxation rates determined using NMR spectroscopy and molecular dynamics trajectories. The SH3 domain in the unbound and bound states showed typical dynamics in that the secondary structures were fairly ordered with high generalized order parameters and low effective correlation times while residues in the loops connecting β-strands exhibited reduced generalized order parameters and required additional motional terms to adequately model the relaxation rates. Residues forming the Pr segment exhibited low order parameters with internal rotational correlation times on the order of 0.6 – 1 ns. Further analysis showed that the SH3 domain was rich in millisecond timescale motions while the Pr segment was rich in motions on the 100s μs timescale. Molecular dynamics simultations indicated structural rearrangements that may contribute to the observed relaxation rates and, together with the observed relaxation rate data, suggested that the Pr segment exhibits a binding ↔ unbinding equilibrium. The results of this study provide new insights into the nature of the intramolecular complex and provide a better understanding of the biological role of the SH3 domain in regulating DtxR activity. PMID:17976643

Identification of hybrid node and link communities in complex networks

PubMed Central

He, Dongxiao; Jin, Di; Chen, Zheng; Zhang, Weixiong

2015-01-01

Identifying communities in complex networks is an effective means for analyzing complex systems, with applications in diverse areas such as social science, engineering, biology and medicine. Finding communities of nodes and finding communities of links are two popular schemes for network analysis. These schemes, however, have inherent drawbacks and are inadequate to capture complex organizational structures in real networks. We introduce a new scheme and an effective approach for identifying complex mixture structures of node and link communities, called hybrid node-link communities. A central piece of our approach is a probabilistic model that accommodates node, link and hybrid node-link communities. Our extensive experiments on various real-world networks, including a large protein-protein interaction network and a large network of semantically associated words, illustrated that the scheme for hybrid communities is superior in revealing network characteristics. Moreover, the new approach outperformed the existing methods for finding node or link communities separately. PMID:25728010

Identification of hybrid node and link communities in complex networks.

PubMed

He, Dongxiao; Jin, Di; Chen, Zheng; Zhang, Weixiong

2015-03-02

Identifying communities in complex networks is an effective means for analyzing complex systems, with applications in diverse areas such as social science, engineering, biology and medicine. Finding communities of nodes and finding communities of links are two popular schemes for network analysis. These schemes, however, have inherent drawbacks and are inadequate to capture complex organizational structures in real networks. We introduce a new scheme and an effective approach for identifying complex mixture structures of node and link communities, called hybrid node-link communities. A central piece of our approach is a probabilistic model that accommodates node, link and hybrid node-link communities. Our extensive experiments on various real-world networks, including a large protein-protein interaction network and a large network of semantically associated words, illustrated that the scheme for hybrid communities is superior in revealing network characteristics. Moreover, the new approach outperformed the existing methods for finding node or link communities separately.

Identification of hybrid node and link communities in complex networks

NASA Astrophysics Data System (ADS)

He, Dongxiao; Jin, Di; Chen, Zheng; Zhang, Weixiong

2015-03-01

Identifying communities in complex networks is an effective means for analyzing complex systems, with applications in diverse areas such as social science, engineering, biology and medicine. Finding communities of nodes and finding communities of links are two popular schemes for network analysis. These schemes, however, have inherent drawbacks and are inadequate to capture complex organizational structures in real networks. We introduce a new scheme and an effective approach for identifying complex mixture structures of node and link communities, called hybrid node-link communities. A central piece of our approach is a probabilistic model that accommodates node, link and hybrid node-link communities. Our extensive experiments on various real-world networks, including a large protein-protein interaction network and a large network of semantically associated words, illustrated that the scheme for hybrid communities is superior in revealing network characteristics. Moreover, the new approach outperformed the existing methods for finding node or link communities separately.

Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory.

PubMed

Qi, Shuanhu; Schmid, Friederike

2017-11-08

We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense such that particles can switch their level of resolution on the fly. The switching of resolution is controlled by a tuning function which can be chosen at will according to the geometry of the system. As an application, the hybrid scheme is used to study the kinetics of interfacial broadening of a polymer blend, and is validated by comparing the results to the predictions from pure Brownian dynamics and pure local dynamics calculations.

Block structured adaptive mesh and time refinement for hybrid, hyperbolic + N-body systems

NASA Astrophysics Data System (ADS)

Miniati, Francesco; Colella, Phillip

2007-11-01

We present a new numerical algorithm for the solution of coupled collisional and collisionless systems, based on the block structured adaptive mesh and time refinement strategy (AMR). We describe the issues associated with the discretization of the system equations and the synchronization of the numerical solution on the hierarchy of grid levels. We implement a code based on a higher order, conservative and directionally unsplit Godunov’s method for hydrodynamics; a symmetric, time centered modified symplectic scheme for collisionless component; and a multilevel, multigrid relaxation algorithm for the elliptic equation coupling the two components. Numerical results that illustrate the accuracy of the code and the relative merit of various implemented schemes are also presented.

The concurrent multiplicative-additive approach for gauge-radar/satellite multisensor precipitation estimates

NASA Astrophysics Data System (ADS)

Garcia-Pintado, J.; Barberá, G. G.; Erena Arrabal, M.; Castillo, V. M.

2010-12-01

Objective analysis schemes (OAS), also called ``succesive correction methods'' or ``observation nudging'', have been proposed for multisensor precipitation estimation combining remote sensing data (meteorological radar or satellite) with data from ground-based raingauge networks. However, opposite to the more complex geostatistical approaches, the OAS techniques for this use are not optimized. On the other hand, geostatistical techniques ideally require, at the least, modelling the covariance from the rain gauge data at every time step evaluated, which commonly cannot be soundly done. Here, we propose a new procedure (concurrent multiplicative-additive objective analysis scheme [CMA-OAS]) for operational rainfall estimation using rain gauges and meteorological radar, which does not require explicit modelling of spatial covariances. On the basis of a concurrent multiplicative-additive (CMA) decomposition of the spatially nonuniform radar bias, within-storm variability of rainfall and fractional coverage of rainfall are taken into account. Thus both spatially nonuniform radar bias, given that rainfall is detected, and bias in radar detection of rainfall are handled. The interpolation procedure of CMA-OAS is built on the OAS, whose purpose is to estimate a filtered spatial field of the variable of interest through a successive correction of residuals resulting from a Gaussian kernel smoother applied on spatial samples. The CMA-OAS, first, poses an optimization problem at each gauge-radar support point to obtain both a local multiplicative-additive radar bias decomposition and a regionalization parameter. Second, local biases and regionalization parameters are integrated into an OAS to estimate the multisensor rainfall at the ground level. The approach considers radar estimates as background a priori information (first guess), so that nudging to observations (gauges) may be relaxed smoothly to the first guess, and the relaxation shape is obtained from the sequential optimization. The procedure is suited to relatively sparse rain gauge networks. To show the procedure, six storms are analyzed at hourly steps over 10,663 km2. Results generally indicated an improved quality with respect to other methods evaluated: a standard mean-field bias adjustment, an OAS spatially variable adjustment with multiplicative factors, ordinary cokriging, and kriging with external drift. In theory, it could be equally applicable to gauge-satellite estimates and other hydrometeorological variables.

Variance reduction for Fokker–Planck based particle Monte Carlo schemes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gorji, M. Hossein, E-mail: gorjih@ifd.mavt.ethz.ch; Andric, Nemanja; Jenny, Patrick

Recently, Fokker–Planck based particle Monte Carlo schemes have been proposed and evaluated for simulations of rarefied gas flows [1–3]. In this paper, the variance reduction for particle Monte Carlo simulations based on the Fokker–Planck model is considered. First, deviational based schemes were derived and reviewed, and it is shown that these deviational methods are not appropriate for practical Fokker–Planck based rarefied gas flow simulations. This is due to the fact that the deviational schemes considered in this study lead either to instabilities in the case of two-weight methods or to large statistical errors if the direct sampling method is applied.more » Motivated by this conclusion, we developed a novel scheme based on correlated stochastic processes. The main idea here is to synthesize an additional stochastic process with a known solution, which is simultaneously solved together with the main one. By correlating the two processes, the statistical errors can dramatically be reduced; especially for low Mach numbers. To assess the methods, homogeneous relaxation, planar Couette and lid-driven cavity flows were considered. For these test cases, it could be demonstrated that variance reduction based on parallel processes is very robust and effective.« less

Slow dynamics in glasses: A comparison between theory and experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Phillips, J. C.

Minimalist theories of complex systems are broadly of two kinds: mean field and axiomatic. So far, all theories of complex properties absent from simple systems and intrinsic to glasses are axiomatic. Stretched Exponential Relaxation (SER) is the prototypical complex temporal property of glasses, discovered by Kohlrausch 150 years ago, and now observed almost universally in microscopically homogeneous, complex nonequilibrium materials, including luminescent electronic Coulomb glasses. A critical comparison of alternative axiomatic theories with both numerical simulations and experiments strongly favors channeled dynamical trap models over static percolative or energy landscape models. The topics discussed cover those reported since the author'smore » review article in 1996, with an emphasis on parallels between channel bifurcation in electronic and molecular relaxation.« less

Nonlinear viscoelastic response of highly filled elastomers under multiaxial finite deformation

NASA Technical Reports Server (NTRS)

Peng, Steven T. J.; Landel, Robert F.

1990-01-01

A biaxial tester was used to obtain precise biaxial stress responses of highly filled, high strain capability elastomers. Stress-relaxation experiments show that the time-dependent part of the relaxation response can be reasonably approximated by a function which is strain and biaxiality independent. Thus, isochronal data from the stress-relaxation curves can be used to determine the stored energy density function. The complex behavior of the elastomers under biaxial deformation may be caused by dewetting.

Dilution-triggered SMM behavior under zero field in a luminescent Zn2Dy2 tetranuclear complex incorporating carbonato-bridging ligands derived from atmospheric CO2 fixation.

PubMed

Titos-Padilla, Silvia; Ruiz, José; Herrera, Juan Manuel; Brechin, Euan K; Wersndorfer, Wolfgang; Lloret, Francesc; Colacio, Enrique

2013-08-19

The synthesis, structure, magnetic, and luminescence properties of the Zn2Dy2 tetranuclear complex of formula {(μ3-CO3)2[Zn(μ-L)Dy(NO3)]2}·4CH3OH (1), where H2L is the compartmental ligand N,N',N″-trimethyl-N,N″-bis(2-hydroxy-3-methoxy-5-methylbenzyl)diethylenetriamine, are reported. The carbonate anions that bridge two Zn(μ-L)Dy units come from the atmospheric CO2 fixation in a basic medium. Fast quantum tunneling relaxation of the magnetization (QTM) is very effective in this compound, so that single-molecule magnet (SMM) behavior is only observed in the presence of an applied dc field of 1000 Oe, which is able to partly suppress the QTM relaxation process. At variance, a 1:10 Dy:Y magnetic diluted sample, namely, 1', exhibits SMM behavior at zero applied direct-current (dc) field with about 3 times higher thermal energy barrier than that in 1 (U(eff) = 68 K), thus demonstrating the important role of intermolecular dipolar interactions in favoring the fast QTM relaxation process. When a dc field of 1000 Oe is applied to 1', the QTM is almost fully suppressed, the reversal of the magnetization slightly slows, and U(eff) increases to 78 K. The dilution results combined with micro-SQUID magnetization measurements clearly indicate that the SMM behavior comes from single-ion relaxation of the Dy(3+) ions. Analysis of the relaxation data points out that a Raman relaxation process could significantly affect the Orbach relaxation process, reducing the thermal energy barrier U(eff) for slow relaxation of the magnetization.

Slow magnetic relaxation at zero field in the tetrahedral complex [Co(SPh)4]2-.

PubMed

Zadrozny, Joseph M; Long, Jeffrey R

2011-12-28

The Ph(4)P(+) salt of the tetrahedral complex [Co(SPh)(4)](2-), possessing an S = (3)/(2) ground state with an axial zero-field splitting of D = -70 cm(-1), displays single-molecule magnet behavior in the absence of an applied magnetic field. At very low temperatures, ac magnetic susceptibility data show the magnetic relaxation time, τ, to be temperature-independent, while above 2.5 K thermally activated Arrhenius behavior is apparent with U(eff) = 21(1) cm(-1) and τ(0) = 1.0(3) × 10(-7) s. Under an applied field of 1 kOe, τ more closely approximates Arrhenius behavior over the entire temperature range. Upon dilution of the complex within a matrix of the isomorphous compound (Ph(4)P)(2)[Zn(SPh)(4)], ac susceptibility data reveal the molecular nature of the slow magnetic relaxation and indicate that the quantum tunneling pathway observed at low temperatures is likely mediated by intermolecular dipolar interactions. © 2011 American Chemical Society

Superexchange coupling and slow magnetic relaxation in a transuranium polymetallic complex.

PubMed

Magnani, N; Colineau, E; Eloirdi, R; Griveau, J-C; Caciuffo, R; Cornet, S M; May, I; Sharrad, C A; Collison, D; Winpenny, R E P

2010-05-14

{Np(VI)O2Cl2}{Np(V)O2Cl(thf)3}2 is the first studied example of a polymetallic transuranic complex displaying both slow relaxation of the magnetization and effective superexchange interactions between 5f centers. The coupling constant for Np(V)-Np(VI) pairs is 10.8 K, more than 1 order of magnitude larger than the common values found for rare-earth ions in similar environments. The dynamic magnetic behavior displays slow relaxation of magnetization of molecular origin with an energy barrier of 140 K, which is nearly twice the size of the highest barrier found in polymetallic clusters of the d block. Our observations also suggest that future actinide-based molecular magnets will have very different behavior to lanthanide-based clusters.

Characterization of dynamics in complex lyophilized formulations: I. Comparison of relaxation times measured by isothermal calorimetry with data estimated from the width of the glass transition temperature region.

PubMed

Chieng, Norman; Mizuno, Masayasu; Pikal, Michael

2013-10-01

The purposes of this study are to characterize the relaxation dynamics in complex freeze dried formulations and to investigate the quantitative relationship between the structural relaxation time as measured by thermal activity monitor (TAM) and that estimated from the width of the glass transition temperature (ΔT(g)). The latter method has advantages over TAM because it is simple and quick. As part of this objective, we evaluate the accuracy in estimating relaxation time data at higher temperatures (50 °C and 60 °C) from TAM data at lower temperature (40 °C) and glass transition region width (ΔT(g)) data obtained by differential scanning calorimetry. Formulations studied here were hydroxyethyl starch (HES)-disaccharide, HES-polyol, and HES-disaccharide-polyol at various ratios. We also re-examine, using TAM derived relaxation times, the correlation between protein stability (human growth hormone, hGH) and relaxation times explored in a previous report, which employed relaxation time data obtained from ΔT(g). Results show that most of the freeze dried formulations exist in single amorphous phase, and structural relaxation times were successfully measured for these systems. We find a reasonably good correlation between TAM measured relaxation times and corresponding data obtained from estimates based on ΔT(g), but the agreement is only qualitative. The comparison plot showed that TAM data are directly proportional to the 1/3 power of ΔT(g) data, after correcting for an offset. Nevertheless, the correlation between hGH stability and relaxation time remained qualitatively the same as found with using ΔT(g) derived relaxation data, and it was found that the modest extrapolation of TAM data to higher temperatures using ΔT(g) method and TAM data at 40 °C resulted in quantitative agreement with TAM measurements made at 50 °C and 60 °C, provided the TAM experiment temperature, is well below the Tg of the sample. Copyright © 2013 Elsevier B.V. All rights reserved.

Gaussian entanglement distribution via satellite

NASA Astrophysics Data System (ADS)

Hosseinidehaj, Nedasadat; Malaney, Robert

2015-02-01

In this work we analyze three quantum communication schemes for the generation of Gaussian entanglement between two ground stations. Communication occurs via a satellite over two independent atmospheric fading channels dominated by turbulence-induced beam wander. In our first scheme, the engineering complexity remains largely on the ground transceivers, with the satellite acting simply as a reflector. Although the channel state information of the two atmospheric channels remains unknown in this scheme, the Gaussian entanglement generation between the ground stations can still be determined. On the ground, distillation and Gaussification procedures can be applied, leading to a refined Gaussian entanglement generation rate between the ground stations. We compare the rates produced by this first scheme with two competing schemes in which quantum complexity is added to the satellite, thereby illustrating the tradeoff between space-based engineering complexity and the rate of ground-station entanglement generation.

On Patarin's Attack against the lIC Scheme

NASA Astrophysics Data System (ADS)

Ogura, Naoki; Uchiyama, Shigenori

In 2007, Ding et al. proposed an attractive scheme, which is called the l-Invertible Cycles (lIC) scheme. lIC is one of the most efficient multivariate public-key cryptosystems (MPKC); these schemes would be suitable for using under limited computational resources. In 2008, an efficient attack against lIC using Gröbner basis algorithms was proposed by Fouque et al. However, they only estimated the complexity of their attack based on their experimental results. On the other hand, Patarin had proposed an efficient attack against some multivariate public-key cryptosystems. We call this attack Patarin's attack. The complexity of Patarin's attack can be estimated by finding relations corresponding to each scheme. In this paper, we propose an another practical attack against the lIC encryption/signature scheme. We estimate the complexity of our attack (not experimentally) by adapting Patarin's attack. The attack can be also applied to the lIC- scheme. Moreover, we show some experimental results of a practical attack against the lIC/lIC- schemes. This is the first implementation of both our proposed attack and an attack based on Gröbner basis algorithm for the even case, that is, a parameter l is even.

A low-complexity and high performance concatenated coding scheme for high-speed satellite communications

NASA Technical Reports Server (NTRS)

Lin, Shu; Rhee, Dojun; Rajpal, Sandeep

1993-01-01

This report presents a low-complexity and high performance concatenated coding scheme for high-speed satellite communications. In this proposed scheme, the NASA Standard Reed-Solomon (RS) code over GF(2(exp 8) is used as the outer code and the second-order Reed-Muller (RM) code of Hamming distance 8 is used as the inner code. The RM inner code has a very simple trellis structure and is decoded with the soft-decision Viterbi decoding algorithm. It is shown that the proposed concatenated coding scheme achieves an error performance which is comparable to that of the NASA TDRS concatenated coding scheme in which the NASA Standard rate-1/2 convolutional code of constraint length 7 and d sub free = 10 is used as the inner code. However, the proposed RM inner code has much smaller decoding complexity, less decoding delay, and much higher decoding speed. Consequently, the proposed concatenated coding scheme is suitable for reliable high-speed satellite communications, and it may be considered as an alternate coding scheme for the NASA TDRS system.

Randomized central limit theorems: A unified theory

NASA Astrophysics Data System (ADS)

Eliazar, Iddo; Klafter, Joseph

2010-08-01

The central limit theorems (CLTs) characterize the macroscopic statistical behavior of large ensembles of independent and identically distributed random variables. The CLTs assert that the universal probability laws governing ensembles’ aggregate statistics are either Gaussian or Lévy, and that the universal probability laws governing ensembles’ extreme statistics are Fréchet, Weibull, or Gumbel. The scaling schemes underlying the CLTs are deterministic—scaling all ensemble components by a common deterministic scale. However, there are “random environment” settings in which the underlying scaling schemes are stochastic—scaling the ensemble components by different random scales. Examples of such settings include Holtsmark’s law for gravitational fields and the Stretched Exponential law for relaxation times. In this paper we establish a unified theory of randomized central limit theorems (RCLTs)—in which the deterministic CLT scaling schemes are replaced with stochastic scaling schemes—and present “randomized counterparts” to the classic CLTs. The RCLT scaling schemes are shown to be governed by Poisson processes with power-law statistics, and the RCLTs are shown to universally yield the Lévy, Fréchet, and Weibull probability laws.

Generalization of the event-based Carnevale-Hines integration scheme for integrate-and-fire models.

PubMed

van Elburg, Ronald A J; van Ooyen, Arjen

2009-07-01

An event-based integration scheme for an integrate-and-fire neuron model with exponentially decaying excitatory synaptic currents and double exponential inhibitory synaptic currents has been introduced by Carnevale and Hines. However, the integration scheme imposes nonphysiological constraints on the time constants of the synaptic currents, which hamper its general applicability. This letter addresses this problem in two ways. First, we provide physical arguments demonstrating why these constraints on the time constants can be relaxed. Second, we give a formal proof showing which constraints can be abolished. As part of our formal proof, we introduce the generalized Carnevale-Hines lemma, a new tool for comparing double exponentials as they naturally occur in many cascaded decay systems, including receptor-neurotransmitter dissociation followed by channel closing. Through repeated application of the generalized lemma, we lift most of the original constraints on the time constants. Thus, we show that the Carnevale-Hines integration scheme for the integrate-and-fire model can be employed for simulating a much wider range of neuron and synapse types than was previously thought.

A united event grand canonical Monte Carlo study of partially doped polyaniline

DOE Office of Scientific and Technical Information (OSTI.GOV)

Byshkin, M. S., E-mail: mbyshkin@unisa.it, E-mail: gmilano@unisa.it; Correa, A.; Buonocore, F.

2013-12-28

A Grand Canonical Monte Carlo scheme, based on united events combining protonation/deprotonation and insertion/deletion of HCl molecules is proposed for the generation of polyaniline structures at intermediate doping levels between 0% (PANI EB) and 100% (PANI ES). A procedure based on this scheme and subsequent structure relaxations using molecular dynamics is described and validated. Using the proposed scheme and the corresponding procedure, atomistic models of amorphous PANI-HCl structures were generated and studied at different doping levels. Density, structure factors, and solubility parameters were calculated. Their values agree well with available experimental data. The interactions of HCl with PANI have beenmore » studied and distribution of their energies has been analyzed. The procedure has also been extended to the generation of PANI models including adsorbed water and the effect of inclusion of water molecules on PANI properties has also been modeled and discussed. The protocol described here is general and the proposed United Event Grand Canonical Monte Carlo scheme can be easily extended to similar polymeric materials used in gas sensing and to other systems involving adsorption and chemical reactions steps.« less

Microphysics of Clouds with the Relaxed Arakawa-Schubert Scheme (McRAS). Part I: Design and Evaluation with GATE Phase III Data.

NASA Astrophysics Data System (ADS)

Sud, Y. C.; Walker, G. K.

1999-09-01

A prognostic cloud scheme named McRAS (Microphysics of Clouds with Relaxed Arakawa-Schubert Scheme) has been designed and developed with the aim of improving moist processes, microphysics of clouds, and cloud-radiation interactions in GCMs. McRAS distinguishes three types of clouds: convective, stratiform, and boundary layer. The convective clouds transform and merge into stratiform clouds on an hourly timescale, while the boundary layer clouds merge into the stratiform clouds instantly. The cloud condensate converts into precipitation following the autoconversion equations of Sundqvist that contain a parametric adaptation for the Bergeron-Findeisen process of ice crystal growth and collection of cloud condensate by precipitation. All clouds convect, advect, as well as diffuse both horizontally and vertically with a fully interactive cloud microphysics throughout the life cycle of the cloud, while the optical properties of clouds are derived from the statistical distribution of hydrometeors and idealized cloud geometry.An evaluation of McRAS in a single-column model (SCM) with the Global Atmospheric Research Program Atlantic Tropical Experiment (GATE) Phase III data has shown that, together with the rest of the model physics, McRAS can simulate the observed temperature, humidity, and precipitation without discernible systematic errors. The time history and time mean in-cloud water and ice distribution, fractional cloudiness, cloud optical thickness, origin of precipitation in the convective anvils and towers, and the convective updraft and downdraft velocities and mass fluxes all simulate a realistic behavior. Some of these diagnostics are not verifiable with data on hand. These SCM sensitivity tests show that (i) without clouds the simulated GATE-SCM atmosphere is cooler than observed; (ii) the model's convective scheme, RAS, is an important subparameterization of McRAS; and (iii) advection of cloud water substance is helpful in simulating better cloud distribution and cloud-radiation interaction. An evaluation of the performance of McRAS in the Goddard Earth Observing System II GCM is given in a companion paper (Part II).

Gd(III) complexes for electron-electron dipolar spectroscopy: Effects of deuteration, pH and zero field splitting.

PubMed

Garbuio, Luca; Zimmermann, Kaspar; Häussinger, Daniel; Yulikov, Maxim

2015-10-01

Spectral parameters of Gd(III) complexes are intimately linked to the performance of the Gd(III)-nitroxide or Gd(III)-Gd(III) double electron-electron resonance (DEER or PELDOR) techniques, as well as to that of relaxation induced dipolar modulation enhancement (RIDME) spectroscopy with Gd(III) ions. These techniques are of interest for applications in structural biology, since they can selectively detect site-to-site distances in biomolecules or biomolecular complexes in the nanometer range. Here we report relaxation properties, echo detected EPR spectra, as well as the magnitude of the echo reduction effect in Gd(III)-nitroxide DEER for a series of Gadolinium(III) complexes with chelating agents derived from tetraazacyclododecane. We observed that solvent deuteration does not only lengthen the relaxation times of Gd(III) centers but also weakens the DEER echo reduction effect. Both of these phenomena lead to an improved signal-to-noise ratios or, alternatively, longer accessible distance range in pulse EPR measurements. The presented data enrich the knowledge on paramagnetic Gd(III) chelate complexes in frozen solutions, and can help optimize the experimental conditions for most types of the pulse measurements of the electron-electron dipolar interactions. Copyright © 2015 Elsevier Inc. All rights reserved.

Experimental evidence for simultaneous relaxation processes in super spin glass γ-Fe2O3 nanoparticle system

NASA Astrophysics Data System (ADS)

Nikolic, V.; Perovic, M.; Kusigerski, V.; Boskovic, M.; Mrakovic, A.; Blanusa, J.; Spasojevic, V.

2015-03-01

Spherical γ-Fe2O3 nanoparticles with the narrow size distribution of (5 ± 1) nm were synthesized by the method of thermal decomposition from iron acetyl acetonate precursor. The existence of super spin-glass state at low temperatures and in low applied magnetic fields was confirmed by DC magnetization measurements on a SQUID magnetometer. The comprehensive investigation of magnetic relaxation dynamics in low-temperature region was conducted through the measurements of single-stop and multiple stop ZFC memory effects, ZFC magnetization relaxation, and AC susceptibility measurements. The experimental findings revealed the peculiar change of magnetic relaxation dynamics at T ≈ 10 K, which arose as a consequence of simultaneous existence of different relaxation processes in Fe2O3 nanoparticle system. Complementarity of the applied measurements was utilized in order to single out distinct relaxation processes as well as to elucidate complex relaxation mechanisms in the investigated interacting nanoparticle system.

Investigating vibrational relaxation in cyanide-bridged transition metal mixed-valence complexes using two-dimensional infrared and infrared pump-probe spectroscopies

PubMed Central

Slenkamp, Karla M.; Lynch, Michael S.; Brookes, Jennifer F.; Bannan, Caitlin C.; Daifuku, Stephanie L.; Khalil, Munira

2016-01-01

Using polarization-selective two-dimensional infrared (2D IR) and infrared pump-probe spectroscopies, we study vibrational relaxation of the four cyanide stretching (νCN) vibrations found in [(NH3)5RuIIINCFeII(CN)5]− (FeRu) dissolved in D2O or formamide and [(NC)5FeIICNPtIV(NH3)4NCFeII(CN)5]4− (FePtFe) dissolved in D2O. These cyanide-bridged transition metal complexes serve as models for understanding the role high frequency vibrational modes play in metal-to-metal charge transfers over a bridging ligand. However, there is currently little information about vibrational relaxation and dephasing dynamics of the anharmonically coupled νCN modes in the electronic ground state of these complexes. IR pump-probe experiments reveal that the vibrational lifetimes of the νCN modes are ∼2 times faster when FeRu is dissolved in D2O versus formamide. They also reveal that the vibrational lifetimes of the νCN modes of FePtFe in D2O are almost four times as long as for FeRu in D2O. Combined with mode-specific relaxation dynamics measured from the 2D IR experiments, the IR pump-probe experiments also reveal that intramolecular vibrational relaxation is occurring in all three systems on ∼1 ps timescale. Center line slope dynamics, which have been shown to be a measure of the frequency-frequency correlation function, reveal that the radial, axial, and trans νCN modes exhibit a ∼3 ps timescale for frequency fluctuations. This timescale is attributed to the forming and breaking of hydrogen bonds between each mode and the solvent. The results presented here along with our previous work on FeRu and FePtFe reveal a picture of coupled anharmonic νCN modes where the spectral diffusion and vibrational relaxation dynamics depend on the spatial localization of the mode on the molecular complex and its specific interaction with the solvent. PMID:27158634

Investigating vibrational relaxation in cyanide-bridged transition metal mixed-valence complexes using two-dimensional infrared and infrared pump-probe spectroscopies.

PubMed

Slenkamp, Karla M; Lynch, Michael S; Brookes, Jennifer F; Bannan, Caitlin C; Daifuku, Stephanie L; Khalil, Munira

2016-03-01

Using polarization-selective two-dimensional infrared (2D IR) and infrared pump-probe spectroscopies, we study vibrational relaxation of the four cyanide stretching (νCN) vibrations found in [(NH3)5Ru(III)NCFe(II)(CN)5](-) (FeRu) dissolved in D2O or formamide and [(NC)5Fe(II)CNPt(IV)(NH3)4NCFe(II)(CN)5](4-) (FePtFe) dissolved in D2O. These cyanide-bridged transition metal complexes serve as models for understanding the role high frequency vibrational modes play in metal-to-metal charge transfers over a bridging ligand. However, there is currently little information about vibrational relaxation and dephasing dynamics of the anharmonically coupled νCN modes in the electronic ground state of these complexes. IR pump-probe experiments reveal that the vibrational lifetimes of the νCN modes are ∼2 times faster when FeRu is dissolved in D2O versus formamide. They also reveal that the vibrational lifetimes of the νCN modes of FePtFe in D2O are almost four times as long as for FeRu in D2O. Combined with mode-specific relaxation dynamics measured from the 2D IR experiments, the IR pump-probe experiments also reveal that intramolecular vibrational relaxation is occurring in all three systems on ∼1 ps timescale. Center line slope dynamics, which have been shown to be a measure of the frequency-frequency correlation function, reveal that the radial, axial, and trans νCN modes exhibit a ∼3 ps timescale for frequency fluctuations. This timescale is attributed to the forming and breaking of hydrogen bonds between each mode and the solvent. The results presented here along with our previous work on FeRu and FePtFe reveal a picture of coupled anharmonic νCN modes where the spectral diffusion and vibrational relaxation dynamics depend on the spatial localization of the mode on the molecular complex and its specific interaction with the solvent.

Secondary and primary relaxations in hyperbranched polyglycerol: a comparative study in the frequency and time domains.

PubMed

Garcia-Bernabé, Abel; Dominguez-Espinosa, Gustavo; Diaz-Calleja, Ricardo; Riande, Evaristo; Haag, Rainer

2007-09-28

The non-Debye relaxation behavior of hyperbranched polyglycerol was investigated by broadband dielectric spectroscopy. A thorough study of the relaxations was carried out paying special attention to truncation effects on deconvolutions of overlapping processes. Hyperbranched polyglycerol exhibits two relaxations in the glassy state named in increasing order of frequency beta and gamma processes. The study of the evolution of these two fast processes with temperature in the time retardation spectra shows that the beta absorption is swallowed by the alpha in the glass-liquid transition, the gamma absorption being the only relaxation that remains operative in the liquid state. In heating, a temperature is reached at which the alpha absorption vanishes appearing the alphagamma relaxation. Two characteristics of alpha absorptions, decrease of the dielectric strength with increasing temperature and rather high activation energy, are displayed by the alphagamma process. Williams' ansatz seems to hold for these topologically complex macromolecules.

Ultraslow dielectric relaxation process in supercooled polyhydric alcohols

NASA Astrophysics Data System (ADS)

Yomogida, Yoshiki; Minoguchi, Ayumi; Nozaki, Ryusuke

2006-04-01

Complex permittivity was obtained on glycerol, xylitol, sorbitol and sorbitol-xylitol mixtures in the supercooled liquid state in the frequency range between 10μHz and 500MHz at temperatures near and above the glass transition temperature. For all the materials, a dielectric relaxation process was observed in addition to the well-known structural α and Johari-Goldstein β relaxation process [G. P. Johari and M. Goldstein, J. Chem. Phys. 53, 2372 (1970)]. The relaxation time for the new process is always larger than that for the α process. The relaxation time shows non-Arrhenius temperature dependence with correlation to the behavior of the α process and it depends on the molecular size systematically. The dielectric relaxation strength for the new process shows the effect of thermal history and decreases exponentially with time at a constant temperature. It can be considered that a nonequilibrium dynamics causes the new process.

Method for computing self-consistent solution in a gun code

DOEpatents

Nelson, Eric M

2014-09-23

Complex gun code computations can be made to converge more quickly based on a selection of one or more relaxation parameters. An eigenvalue analysis is applied to error residuals to identify two error eigenvalues that are associated with respective error residuals. Relaxation values can be selected based on these eigenvalues so that error residuals associated with each can be alternately reduced in successive iterations. In some examples, relaxation values that would be unstable if used alone can be used.

Percolation, sliding, localization and relaxation in topologically closed circuits

NASA Astrophysics Data System (ADS)

Hurowitz, Daniel; Cohen, Doron

2016-03-01

Considering a random walk in a random environment in a topologically closed circuit, we explore the implications of the percolation and sliding transitions for its relaxation modes. A complementary question regarding the “delocalization” of eigenstates of non-hermitian Hamiltonians has been addressed by Hatano, Nelson, and followers. But we show that for a conservative stochastic process the implied spectral properties are dramatically different. In particular we determine the threshold for under-damped relaxation, and observe “complexity saturation” as the bias is increased.

Structural Basis of Substrate Specificity and Regiochemistry in the MycF/TylF Family of Sugar O -Methyltransferases.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bernard, Steffen M.; Akey, David L.; Tripathi, Ashootosh

Sugar moieties in natural products are frequently modified by O-methylation. In the biosynthesis of the macrolide antibiotic mycinamicin, methylation of a 6'-deoxyallose substituent occurs in a stepwise manner first at the 2'- and then the 3'-hydroxyl groups to produce the mycinose moiety in the final product. The timing and placement of the O-methylations impact final stage C-H functionalization reactions mediated by the P450 monooxygenase MycG. The structural basis of pathway ordering and substrate specificity is unknown. A series of crystal structures of MycF, the 3'-O-methyltransferase, including the free enzyme and complexes with S-adenosyl homocysteine (SAH), substrate, product, and unnatural substrates,more » show that SAM binding induces substantial ordering that creates the binding site for the natural substrate, and a bound metal ion positions the substrate for catalysis. A single amino acid substitution relaxed the 2'-methoxy specificity but retained regiospecificity. The engineered variant produced a new mycinamicin analog, demonstrating the utility of structural information to facilitate bioengineering approaches for the chemoenzymatic synthesis of complex small molecules containing modified sugars. Using the MycF substrate complex and the modeled substrate complex of a 4'-specific homolog, active site residues were identified that correlate with the 3'- or 4'- specificity of MycF family members and define the protein and substrate features that direct the regiochemistry of methyltransfer. Lastly, this classification scheme will be useful in the annotation of new secondary metabolite pathways that utilize this family of enzymes.« less

Structural Basis of Substrate Specificity and Regiochemistry in the MycF/TylF Family of Sugar O -Methyltransferases.

DOE PAGES

Bernard, Steffen M.; Akey, David L.; Tripathi, Ashootosh; ...

2015-02-18

Sugar moieties in natural products are frequently modified by O-methylation. In the biosynthesis of the macrolide antibiotic mycinamicin, methylation of a 6'-deoxyallose substituent occurs in a stepwise manner first at the 2'- and then the 3'-hydroxyl groups to produce the mycinose moiety in the final product. The timing and placement of the O-methylations impact final stage C-H functionalization reactions mediated by the P450 monooxygenase MycG. The structural basis of pathway ordering and substrate specificity is unknown. A series of crystal structures of MycF, the 3'-O-methyltransferase, including the free enzyme and complexes with S-adenosyl homocysteine (SAH), substrate, product, and unnatural substrates,more » show that SAM binding induces substantial ordering that creates the binding site for the natural substrate, and a bound metal ion positions the substrate for catalysis. A single amino acid substitution relaxed the 2'-methoxy specificity but retained regiospecificity. The engineered variant produced a new mycinamicin analog, demonstrating the utility of structural information to facilitate bioengineering approaches for the chemoenzymatic synthesis of complex small molecules containing modified sugars. Using the MycF substrate complex and the modeled substrate complex of a 4'-specific homolog, active site residues were identified that correlate with the 3'- or 4'- specificity of MycF family members and define the protein and substrate features that direct the regiochemistry of methyltransfer. Lastly, this classification scheme will be useful in the annotation of new secondary metabolite pathways that utilize this family of enzymes.« less

Efficient Network Coding-Based Loss Recovery for Reliable Multicast in Wireless Networks

NASA Astrophysics Data System (ADS)

Chi, Kaikai; Jiang, Xiaohong; Ye, Baoliu; Horiguchi, Susumu

Recently, network coding has been applied to the loss recovery of reliable multicast in wireless networks [19], where multiple lost packets are XOR-ed together as one packet and forwarded via single retransmission, resulting in a significant reduction of bandwidth consumption. In this paper, we first prove that maximizing the number of lost packets for XOR-ing, which is the key part of the available network coding-based reliable multicast schemes, is actually a complex NP-complete problem. To address this limitation, we then propose an efficient heuristic algorithm for finding an approximately optimal solution of this optimization problem. Furthermore, we show that the packet coding principle of maximizing the number of lost packets for XOR-ing sometimes cannot fully exploit the potential coding opportunities, and we then further propose new heuristic-based schemes with a new coding principle. Simulation results demonstrate that the heuristic-based schemes have very low computational complexity and can achieve almost the same transmission efficiency as the current coding-based high-complexity schemes. Furthermore, the heuristic-based schemes with the new coding principle not only have very low complexity, but also slightly outperform the current high-complexity ones.

Numerical modelling of multiphase liquid-vapor-gas flows with interfaces and cavitation

NASA Astrophysics Data System (ADS)

Pelanti, Marica

2017-11-01

We are interested in the simulation of multiphase flows where the dynamical appearance of vapor cavities and evaporation fronts in a liquid is coupled to the dynamics of a third non-condensable gaseous phase. We describe these flows by a single-velocity three-phase compressible flow model composed of the phasic mass and total energy equations, the volume fraction equations, and the mixture momentum equation. The model includes stiff mechanical and thermal relaxation source terms for all the phases, and chemical relaxation terms to describe mass transfer between the liquid and vapor phases of the species that may undergo transition. The flow equations are solved by a mixture-energy-consistent finite volume wave propagation scheme, combined with simple and robust procedures for the treatment of the stiff relaxation terms. An analytical study of the characteristic wave speeds of the hierarchy of relaxed models associated to the parent model system is also presented. We show several numerical experiments, including two-dimensional simulations of underwater explosive phenomena where highly pressurized gases trigger cavitation processes close to a rigid surface or to a free surface. This work was supported by the French Government Grant DGA N. 2012.60.0011.00.470.75.01, and partially by the Norwegian Grant RCN N. 234126/E30.

Relaxation and approximate factorization methods for the unsteady full potential equation

NASA Technical Reports Server (NTRS)

Shankar, V.; Ide, H.; Gorski, J.

1984-01-01

The unsteady form of the full potential equation is solved in conservation form, using implicit methods based on approximate factorization and relaxation schemes. A local time linearization for density is introduced to enable solution to the equation in terms of phi, the velocity potential. A novel flux-biasing technique is applied to generate proper forms of the artificial viscosity, to treat hyperbolic regions with shocks and sonic lines present. The wake is properly modeled by accounting not only for jumps in phi, but also for jumps in higher derivatives of phi obtained from requirements of density continuity. The far field is modeled using the Riemann invariants to simulate nonreflecting boundary conditions. Results are presented for flows over airfoils, cylinders, and spheres. Comparisons are made with available Euler and full potential results.

Vadose zone flow convergence test suite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Butcher, B. T.

Performance Assessment (PA) simulations for engineered disposal systems at the Savannah River Site involve highly contrasting materials and moisture conditions at and near saturation. These conditions cause severe convergence difficulties that typically result in unacceptable convergence or long simulation times or excessive analyst effort. Adequate convergence is usually achieved in a trial-anderror manner by applying under-relaxation to the Saturation or Pressure variable, in a series of everdecreasing RELAxation values. SRNL would like a more efficient scheme implemented inside PORFLOW to achieve flow convergence in a more reliable and efficient manner. To this end, a suite of test problems that illustratemore » these convergence problems is provided to facilitate diagnosis and development of an improved convergence strategy. The attached files are being transmitted to you describing the test problem and proposed resolution.« less

The Interplay of Preference, Familiarity and Psychophysical Properties in Defining Relaxation Music.

PubMed

Tan, Xueli; Yowler, Charles J; Super, Dennis M; Fratianne, Richard B

2012-01-01

The stress response has been well documented in past music therapy literature. However, hypometabolism, or the relaxation response, has received much less attention. Music therapists have long utilized various music-assisted relaxation techniques with both live and recorded music to elicit such a response. The ongoing proliferations of relaxation music through commercial media and the dire lack of evidence to support such claims warrant attention from healthcare professionals and music therapists. The purpose of these 3 studies was to investigate the correlational relationships between 12 psychophysical properties of music, preference, familiarity, and degree of perceived relaxation in music. Fourteen music therapists recommended and analyzed 30 selections of relaxation music. A group of 80 healthy adults then rated their familiarity, preference, and degree of perceived relaxation in the music. The analysis provided a detailed description of the intrinsic properties in music that were perceived to be relaxing by listeners. These properties included tempo, mode, harmonic, rhythmic, instrumental, and melodic complexities, timbre, vocalization/lyrics, pitch range, dynamic variations, and contour. In addition, music preference was highly correlated with listeners' perception of relaxation in music for both music therapists and healthy adults. The correlation between familiarity and degree of relaxation reached significance in the healthy adult group. Results from this study provided an in-depth operational definition of the intrinsic parameters in relaxation music and also highlighted the importance of preference and familiarity in eliciting the relaxation response.

Comparison of Node-Centered and Cell-Centered Unstructured Finite-Volume Discretizations: Viscous Fluxes

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.; Nielsen, Eric J.; Nishikawa, Hiroaki; White, Jeffery A.

2010-01-01

Discretization of the viscous terms in current finite-volume unstructured-grid schemes are compared using node-centered and cell-centered approaches in two dimensions. Accuracy and complexity are studied for four nominally second-order accurate schemes: a node-centered scheme and three cell-centered schemes - a node-averaging scheme and two schemes with nearest-neighbor and adaptive compact stencils for least-square face gradient reconstruction. The grids considered range from structured (regular) grids to irregular grids composed of arbitrary mixtures of triangles and quadrilaterals, including random perturbations of the grid points to bring out the worst possible behavior of the solution. Two classes of tests are considered. The first class of tests involves smooth manufactured solutions on both isotropic and highly anisotropic grids with discontinuous metrics, typical of those encountered in grid adaptation. The second class concerns solutions and grids varying strongly anisotropically over a curved body, typical of those encountered in high-Reynolds number turbulent flow simulations. Tests from the first class indicate the face least-square methods, the node-averaging method without clipping, and the node-centered method demonstrate second-order convergence of discretization errors with very similar accuracies per degree of freedom. The tests of the second class are more discriminating. The node-centered scheme is always second order with an accuracy and complexity in linearization comparable to the best of the cell-centered schemes. In comparison, the cell-centered node-averaging schemes may degenerate on mixed grids, have a higher complexity in linearization, and can fail to converge to the exact solution when clipping of the node-averaged values is used. The cell-centered schemes using least-square face gradient reconstruction have more compact stencils with a complexity similar to that of the node-centered scheme. For simulations on highly anisotropic curved grids, the least-square methods have to be amended either by introducing a local mapping based on a distance function commonly available in practical schemes or modifying the scheme stencil to reflect the direction of strong coupling. The major conclusion is that accuracies of the node centered and the best cell-centered schemes are comparable at equivalent number of degrees of freedom.

Design principles and theory of paramagnetic fluorine-labelled lanthanide complexes as probes for (19)F magnetic resonance: a proof-of-concept study.

PubMed

Chalmers, Kirsten H; De Luca, Elena; Hogg, Naomi H M; Kenwright, Alan M; Kuprov, Ilya; Parker, David; Botta, Mauro; Wilson, J Ian; Blamire, Andrew M

2010-01-04

The synthesis and spectroscopic properties of a series of CF(3)-labelled lanthanide(III) complexes (Ln=Gd, Tb, Dy, Ho, Er, Tm) with amide-substituted ligands based on 1,4,7,10-tetraazacyclododecane are described. The theoretical contributions of the (19)F magnetic relaxation processes in these systems are critically assessed and selected volumetric plots are presented. These plots allow an accurate estimation of the increase in the rates of longitudinal and transverse relaxation as a function of the distance between the Ln(III) ion and the fluorine nucleus, the applied magnetic field, and the re-rotational correlation time of the complex, for a given Ln(III) ion. Selected complexes exhibit pH-dependent chemical shift behaviour, and a pK(a) of 7.0 was determined in one example based on the holmium complex of an ortho-cyano DO3A-monoamide ligand, which allowed the pH to be assessed by measuring the difference in chemical shift (varying by over 14 ppm) between two (19)F resonances. Relaxation analyses of variable-temperature and variable-field (19)F, (17)O and (1)H NMR spectroscopy experiments are reported, aided by identification of salient low-energy conformers by using density functional theory. The study of fluorine relaxation rates, over a field range of 4.7 to 16.5 T allowed precise computation of the distance between the Ln(III) ion and the CF(3) reporter group by using global fitting methods. The sensitivity benefits of using such paramagnetic fluorinated probes in (19)F NMR spectroscopic studies are quantified in preliminary spectroscopic and imaging experiments with respect to a diamagnetic yttrium(III) analogue.

Model-free nuclear magnetic resonance study of intermolecular free energy landscapes in liquids with paramagnetic Ln3+ spotlights: theory and application to Arg-Gly-Asp.

PubMed

Fries, Pascal H

2012-01-28

We propose an easily applicable method for investigating the pair distribution function of a lanthanide Ln(3+) complex LnL (L = ligand) with respect to any solvent or solute molecule A carrying observable nuclear spins. Let r be the distance of Ln(3+) to the observed nuclear spin I. We derive a simple expression of the experimental value of the configurational average of 1/r(6) in terms of longitudinal paramagnetic relaxation (rate) enhancements (PREs) of the spin I measured on a standard high-resolution NMR spectrometer and due to well-chosen concentrations of LnL complexes in which Ln(3+) is a fast-relaxing paramagnetic lanthanide or the slowly-relaxing gadolinium Gd(3+). The derivation is justified in the general case of a molecule A which is by turns in a bound state where it follows the complex and a free state where it moves independently. It rests on the expression of the underlying PRE theory in terms of the angle-dependent pair distribution function of LnL and A. The simplifications of this theory in the high-field regime and under the condition of fast exchange between bound and free states are carefully discussed. We also show that original information on the angle dependence of the molecular pair distribution function can be gained from the measured paramagnetic dipolar shifts induced by complexed fast-relaxing Ln(3+) ions. The method is illustrated by the case study of the anionic Lnttha(3-) = [Ln(3+)(ttha)](3-) (ttha(6-) = triethylene tetraamine hexacetate) complex interacting with the biologically important tripeptide Arg-Gly-Asp (RGD) which carries peripheral ionic groups. The usefulness of an auxiliary reference outer sphere probe solute is emphasized. © 2012 American Institute of Physics

Complex capacitance in the representation of modulus of the lithium niobate crystals

NASA Astrophysics Data System (ADS)

Alim, Mohammad A.; Batra, A. K.; Bhattacharjee, Sudip; Aggarwal, M. D.

2011-03-01

The lithium niobate (LiNbO 3 or LN) single crystal is grown in-house. The ac small-signal electrical characterization is conducted over a temperature range 35 ≤T≤150 °C as a function of measurement frequency (10 ≤f≤10 6 Hz). Meaningful observation is noted only in a narrow temperature range 59 ≤T≤73 °C. These electrical data when analyzed via complex plane formalisms revealed single semicircular relaxation both in the complex capacitance ( C*) and in the modulus ( M*) planes. The physical meaning of this kind of observation is obtained on identifying the relaxation type, and then incorporating respective equivalent circuit model. The simplistic non-blocking nature of the equivalent circuit model obtained via M*-plane is established as the lumped relaxation is identified in the C*-plane. The feature of the eventual equivalent circuit model allows non-blocking aspect for the LN crystal attributing to the presence of the operative dc conduction process. Identification of this leakage dc conduction via C*-plane is portrayed in the M*-plane where the blocking nature is removed. The interacting interpretation between these two complex planes is successfully presented.

Introducing a new methodology for the calculation of local philicity and multiphilic descriptor: an alternative to the finite difference approximation

NASA Astrophysics Data System (ADS)

Sánchez-Márquez, Jesús; Zorrilla, David; García, Víctor; Fernández, Manuel

2018-07-01

This work presents a new development based on the condensation scheme proposed by Chamorro and Pérez, in which new terms to correct the frozen molecular orbital approximation have been introduced (improved frontier molecular orbital approximation). The changes performed on the original development allow taking into account the orbital relaxation effects, providing equivalent results to those achieved by the finite difference approximation and leading also to a methodology with great advantages. Local reactivity indices based on this new development have been obtained for a sample set of molecules and they have been compared with those indices based on the frontier molecular orbital and finite difference approximations. A new definition based on the improved frontier molecular orbital methodology for the dual descriptor index is also shown. In addition, taking advantage of the characteristics of the definitions obtained with the new condensation scheme, the descriptor local philicity is analysed by separating the components corresponding to the frontier molecular orbital approximation and orbital relaxation effects, analysing also the local parameter multiphilic descriptor in the same way. Finally, the effect of using the basis set is studied and calculations using DFT, CI and Möller-Plesset methodologies are performed to analyse the consequence of different electronic-correlation levels.

Asynchronous error-correcting secure communication scheme based on fractional-order shifting chaotic system

NASA Astrophysics Data System (ADS)

Chao, Luo

2015-11-01

In this paper, a novel digital secure communication scheme is firstly proposed. Different from the usual secure communication schemes based on chaotic synchronization, the proposed scheme employs asynchronous communication which avoids the weakness of synchronous systems and is susceptible to environmental interference. Moreover, as to the transmission errors and data loss in the process of communication, the proposed scheme has the ability to be error-checking and error-correcting in real time. In order to guarantee security, the fractional-order complex chaotic system with the shifting of order is utilized to modulate the transmitted signal, which has high nonlinearity and complexity in both frequency and time domains. The corresponding numerical simulations demonstrate the effectiveness and feasibility of the scheme.

Synthesis of DTPA analogues derived from piperidine and azepane: potential contrast enhancement agents for magnetic resonance imaging.

PubMed

Chong, H S; Garmestani, K; Bryant, L H; Brechbiel, M W

2001-11-16

Two DTPA derivatives (PIP-DTPA and AZEP-DTPA) as potential contrast enhancement agents in MRI are synthesized. The T1 and T2 relaxivities of their corresponding Gd(III) complexes are reported. At clinically relevant field strengths, the relaxivities of the complexes are comparable to that of the contrast agent, Gd(DTPA) which is in clinical use. The serum stability of the (153)Gd-labeled complexes is assessed by measuring the release of (153)Gd from the ligands. The radiolabeled Gd chelates are found to be kinetically stable in human serum for up to at least 14 days without any measurable loss of radioactivity.

Sub-millisecond 125Te NMR spin-lattice relaxation times and large Knight shifts in complex tellurides: Validation of a quadratic relation across the spectrum

DOE PAGES

Levin, E. M.; Iowa State Univ., Ames, IA; Cui, J. -F.; ...

2016-07-16

125Te NMR spectra and spin-lattice relaxation times, T 1, have been measured for several GeTe-based materials with Te excess. In this paper, the spectra show inhomogeneous broadening by several thousand ppm and a systematic variation in T 1 relaxation time with resonance frequency. The quadratic dependence of the spin-lattice relaxation rate, 1/T 1, on the Knight shift in the Korringa relation is found to be valid over a wide range of Knight shifts. This result confirms that T 1 relaxation in GeTe-based materials is mostly dominated by hyperfine interaction between nuclei and free charge carriers. In GeTe with 2.5% excessmore » of Te, about 15% of the material exhibits a Knight shift of ≥4500 ppm and a T 1 of only 0.3 ms, indicating a high hole concentration that could correspond to close to 50% vacancies on the Ge sublattice in this component. Lastly, our findings provide a basis for determining the charge carrier concentration and its distribution in complex thermoelectric and phase-change tellurides, which should lead to a better understanding of electronic and thermal transport properties as well as chemical bonding in these materials.« less

Endogenous Versus Exogenous Shocks in Complex Networks: An Empirical Test Using Book Sale Rankings

NASA Astrophysics Data System (ADS)

Sornette, D.; Deschâtres, F.; Gilbert, T.; Ageon, Y.

2004-11-01

We study the precursory and recovery signatures accompanying shocks in complex networks, that we test on a unique database of the Amazon.com ranking of book sales. We find clear distinguishing signatures classifying two types of sales peaks. Exogenous peaks occur abruptly and are followed by a power law relaxation, while endogenous peaks occur after a progressively accelerating power law growth followed by an approximately symmetrical power law relaxation which is slower than for exogenous peaks. These results are rationalized quantitatively by a simple model of epidemic propagation of interactions with long memory within a network of acquaintances. The observed relaxation of sales implies that the sales dynamics is dominated by cascades rather than by the direct effects of news or advertisements, indicating that the social network is close to critical.

Endogenous versus exogenous shocks in complex networks: an empirical test using book sale rankings.

PubMed

Sornette, D; Deschâtres, F; Gilbert, T; Ageon, Y

2004-11-26

We study the precursory and recovery signatures accompanying shocks in complex networks, that we test on a unique database of the Amazon.com ranking of book sales. We find clear distinguishing signatures classifying two types of sales peaks. Exogenous peaks occur abruptly and are followed by a power law relaxation, while endogenous peaks occur after a progressively accelerating power law growth followed by an approximately symmetrical power law relaxation which is slower than for exogenous peaks. These results are rationalized quantitatively by a simple model of epidemic propagation of interactions with long memory within a network of acquaintances. The observed relaxation of sales implies that the sales dynamics is dominated by cascades rather than by the direct effects of news or advertisements, indicating that the social network is close to critical.

Improved configuration control for redundant robots

NASA Technical Reports Server (NTRS)

Seraji, H.; Colbaugh, R.

1990-01-01

This article presents a singularity-robust task-prioritized reformulation of the configuration control scheme for redundant robot manipulators. This reformulation suppresses large joint velocities near singularities, at the expense of small task trajectory errors. This is achieved by optimally reducing the joint velocities to induce minimal errors in the task performance by modifying the task trajectories. Furthermore, the same framework provides a means for assignment of priorities between the basic task of end-effector motion and the user-defined additional task for utilizing redundancy. This allows automatic relaxation of the additional task constraints in favor of the desired end-effector motion, when both cannot be achieved exactly. The improved configuration control scheme is illustrated for a variety of additional tasks, and extensive simulation results are presented.

A shock capturing technique for hypersonic, chemically relaxing flows

NASA Technical Reports Server (NTRS)

Eberhardt, S.; Brown, K.

1986-01-01

A fully coupled, shock capturing technique is presented for chemically reacting flows at high Mach numbers. The technique makes use of a total variation diminishing (TVD) dissipation operator which results in sharp, crisp shocks. The eigenvalues and eigenvectors of the fully coupled system, which includes species conversion equations in addition to the gas dynamics equations, are analytically derived for a general reacting gas. Species production terms for a model dissociating gas are introduced and are included in the algorithm. The convective terms are solved using a first-order TVD scheme while the source terms are solved using a fourth-order Runge-Kutta scheme to enhance stability. Results from one-dimensional numerical experiments are shown for a two species and a three species gas.

Three-dimensional unstructured grid Euler computations using a fully-implicit, upwind method

NASA Technical Reports Server (NTRS)

Whitaker, David L.

1993-01-01

A method has been developed to solve the Euler equations on a three-dimensional unstructured grid composed of tetrahedra. The method uses an upwind flow solver with a linearized, backward-Euler time integration scheme. Each time step results in a sparse linear system of equations which is solved by an iterative, sparse matrix solver. Local-time stepping, switched evolution relaxation (SER), preconditioning and reuse of the Jacobian are employed to accelerate the convergence rate. Implicit boundary conditions were found to be extremely important for fast convergence. Numerical experiments have shown that convergence rates comparable to that of a multigrid, central-difference scheme are achievable on the same mesh. Results are presented for several grids about an ONERA M6 wing.

Probing microsecond time scale dynamics in proteins by methyl (1)H Carr-Purcell-Meiboom-Gill relaxation dispersion NMR measurements. Application to activation of the signaling protein NtrC(r).

PubMed

Otten, Renee; Villali, Janice; Kern, Dorothee; Mulder, Frans A A

2010-12-01

To study microsecond processes by relaxation dispersion NMR spectroscopy, low power deposition and short pulses are crucial and encourage the development of experiments that employ (1)H Carr-Purcell-Meiboom-Gill (CPMG) pulse trains. Herein, a method is described for the comprehensive study of microsecond to millisecond time scale dynamics of methyl groups in proteins, exploiting their high abundance and favorable relaxation properties. In our approach, protein samples are produced using [(1)H, (13)C]-d-glucose in ∼100% D(2)O, which yields CHD(2) methyl groups for alanine, valine, threonine, isoleucine, leucine, and methionine residues with high abundance, in an otherwise largely deuterated background. Methyl groups in such samples can be sequence-specifically assigned to near completion, using (13)C TOCSY NMR spectroscopy, as was recently demonstrated (Otten, R.; et al. J. Am. Chem. Soc. 2010, 132, 2952-2960). In this Article, NMR pulse schemes are presented to measure (1)H CPMG relaxation dispersion profiles for CHD(2) methyl groups, in a vein similar to that of backbone relaxation experiments. Because of the high deuteration level of methyl-bearing side chains, artifacts arising from proton scalar coupling during the CPMG pulse train are negligible, with the exception of Ile-δ1 and Thr-γ2 methyl groups, and a pulse scheme is described to remove the artifacts for those residues. Strong (13)C scalar coupling effects, observed for several leucine residues, are removed by alternative biochemical and NMR approaches. The methodology is applied to the transcriptional activator NtrC(r), for which an inactive/active state transition was previously measured and the motions in the microsecond time range were estimated through a combination of backbone (15)N CPMG dispersion NMR spectroscopy and a collection of experiments to determine the exchange-free component to the transverse relaxation rate. Exchange contributions to the (1)H line width were detected for 21 methyl groups, and these probes were found to collectively report on a local structural rearrangement around the phosphorylation site, with a rate constant of (15.5 ± 0.5) × 10(3) per second (i.e., τ(ex) = 64.7 ± 1.9 μs). The affected methyl groups indicate that, already before phosphorylation, a substantial, transient rearrangement takes place between helices 3 and 4 and strands 4 and 5. This conformational equilibrium allows the protein to gain access to the active, signaling state in the absence of covalent modification through a shift in a pre-existing dynamic equilibrium. Moreover, the conformational switching maps exactly to the regions that differ between the solution NMR structures of the fully inactive and active states. These results demonstrate that a cost-effective and quantitative study of protein methyl group dynamics by (1)H CPMG relaxation dispersion NMR spectroscopy is possible and can be applied to study functional motions on the microsecond time scale that cannot be accessed by backbone (15)N relaxation dispersion NMR. The use of methyl groups as dynamics probes extends such applications also to larger proteins.

Thermomechanical Properties and Glass Dynamics of Polymer-Tethered Colloidal Particles and Films

PubMed Central

2017-01-01

Polymer-tethered colloidal particles (aka “particle brush materials”) have attracted interest as a platform for innovative material technologies and as a model system to elucidate glass formation in complex structured media. In this contribution, Brillouin light scattering is used to sequentially evaluate the role of brush architecture on the dynamical properties of brush particles in both the individual and assembled (film) state. In the former state, the analysis reveals that brush–brush interactions as well as global chain relaxation sensitively depend on grafting density; i.e., more polymer-like behavior is observed in sparse brush systems. This is interpreted to be a consequence of more extensive chain entanglement. In contrast, the local relaxation of films does not depend on grafting density. The results highlight that relaxation processes in particle brush-based materials span a wider range of time and length scales as compared to linear chain polymers. Differentiation between relaxation on local and global scale is necessary to reveal the influence of molecular structure and connectivity on the aging behavior of these complex systems. PMID:29755139

Thermomechanical Properties and Glass Dynamics of Polymer-Tethered Colloidal Particles and Films.

PubMed

Cang, Yu; Reuss, Anna N; Lee, Jaejun; Yan, Jiajun; Zhang, Jianan; Alonso-Redondo, Elena; Sainidou, Rebecca; Rembert, Pascal; Matyjaszewski, Krzysztof; Bockstaller, Michael R; Fytas, George

2017-11-14

Polymer-tethered colloidal particles (aka "particle brush materials") have attracted interest as a platform for innovative material technologies and as a model system to elucidate glass formation in complex structured media. In this contribution, Brillouin light scattering is used to sequentially evaluate the role of brush architecture on the dynamical properties of brush particles in both the individual and assembled (film) state. In the former state, the analysis reveals that brush-brush interactions as well as global chain relaxation sensitively depend on grafting density; i.e., more polymer-like behavior is observed in sparse brush systems. This is interpreted to be a consequence of more extensive chain entanglement. In contrast, the local relaxation of films does not depend on grafting density. The results highlight that relaxation processes in particle brush-based materials span a wider range of time and length scales as compared to linear chain polymers. Differentiation between relaxation on local and global scale is necessary to reveal the influence of molecular structure and connectivity on the aging behavior of these complex systems.

Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems

NASA Astrophysics Data System (ADS)

Trochet, Mickaël; Sauvé-Lacoursière, Alecsandre; Mousseau, Normand

2017-10-01

In spite of the considerable computer speed increase of the last decades, long-time atomic simulations remain a challenge and most molecular dynamical simulations are limited to 1 μ s at the very best in condensed matter and materials science. There is a need, therefore, for accelerated methods that can bridge the gap between the full dynamical description of molecular dynamics and experimentally relevant time scales. This is the goal of the kinetic Activation-Relaxation Technique (k-ART), an off-lattice kinetic Monte-Carlo method with on-the-fly catalog building capabilities based on the topological tool NAUTY and the open-ended search method Activation-Relaxation Technique (ART nouveau) that has been applied with success to the study of long-time kinetics of complex materials, including grain boundaries, alloys, and amorphous materials. We present a number of recent algorithmic additions, including the use of local force calculation, two-level parallelization, improved topological description, and biased sampling and show how they perform on two applications linked to defect diffusion and relaxation after ion bombardement in Si.

Enhancing the detection of edges and non-differentiable points in an NMR spectrum using delayed-acquisition.

PubMed

Gong, Zhaoyuan; Walls, Jamie D

2018-02-01

Delayed-acquisition, which is a common technique for improving spectral resolution in Fourier transform based spectroscopies, typically relies upon differences in T 2 relaxation rates that are often due to underlying differences in dynamics and/or complexities of the spin systems being studied. After an acquisition delay, the broad signals from fast T 2 -relaxing species are more suppressed relative to the sharp signals from slow T 2 -relaxing species. In this paper, an alternative source of differential "dephasing" under delayed-acquisition is demonstrated that is based solely upon the mathematical properties of the line shape and is independent of the underlying spin dynamics and/or complexity. Signals associated with frequencies where the line shape either changes sharply and/or is non-differentiable at some finite order dephase at a much slower rate than those signals associated with frequencies where the line shape is smooth. Experiments employing delayed-acquisition to study interfaces in biphasic samples, to measure spatially-dependent longitudinal relaxation, and to highlight sharp features in NMR spectra are presented. Copyright © 2017 Elsevier Inc. All rights reserved.

Enhancing the detection of edges and non-differentiable points in an NMR spectrum using delayed-acquisition

NASA Astrophysics Data System (ADS)

Gong, Zhaoyuan; Walls, Jamie D.

2018-02-01

Delayed-acquisition, which is a common technique for improving spectral resolution in Fourier transform based spectroscopies, typically relies upon differences in T2 relaxation rates that are often due to underlying differences in dynamics and/or complexities of the spin systems being studied. After an acquisition delay, the broad signals from fast T2 -relaxing species are more suppressed relative to the sharp signals from slow T2 -relaxing species. In this paper, an alternative source of differential "dephasing" under delayed-acquisition is demonstrated that is based solely upon the mathematical properties of the line shape and is independent of the underlying spin dynamics and/or complexity. Signals associated with frequencies where the line shape either changes sharply and/or is non-differentiable at some finite order dephase at a much slower rate than those signals associated with frequencies where the line shape is smooth. Experiments employing delayed-acquisition to study interfaces in biphasic samples, to measure spatially-dependent longitudinal relaxation, and to highlight sharp features in NMR spectra are presented.

Potentiometric and Relaxometric Properties of a Gadolinium-based MRI Contrast Agent for Sensing Tissue pH

PubMed Central

Kálmán, Ferenc K.; Woods, Mark; Caravan, Peter; Jurek, Paul; Spiller, Marga; Tircsó, Gyula; Király, Róbert; Brücher, Ernő; Sherry, A. Dean

2008-01-01

The pH sensitive contrast agent, GdDOTA-4AmP (Gd1) has been successfully used to map tissue pH by MRI. Further studies now demonstrate that two distinct chemical forms of the complex can be prepared depending upon the pH at which Gd3+ is mixed with ligand 1. The desired pH sensitive form of this complex, referred to here as a Type II complex, is obtained as the exclusive product only when the complexation reaction is performed above pH 8. At lower pH values, a second complex is formed that, by analogy with an intermediate formed during preparation of GdDOTA, we tentatively assign this to a Type I complex where the Gd3+ is coordinated only by the appended side-chain arms of 1. The proportion of Type I complex formed is largely determined by the pH of the complexation reaction. The magnitude of pH dependent change in relaxivity of Gd1 was found to be less than earlier reported (S. Zhang, K. Wu, and A. D. Sherry, Angew. Chem., Int. Ed., 1999, 38, 3192), likely due to contamination of the earlier sample by an unknown amount of Type I complex. Examination of the NMRD and relaxivity temperature profiles, coupled with information from potentiometric titrations, shows that the amphoteric character of the phosphonate side-chains enables rapid prototropic exchange between the single bound water of the complex with those of the bulk water thereby giving Gd1 a unique pH dependent relaxivity that is quite useful for pH mapping of tissues by MRI. PMID:17539632

Ultrasonic Relaxation Study of 1-Alkyl-3-methylimidazolium-Based Room-Temperature Ionic Liquids: Probing the Role of Alkyl Chain Length in the Cation.

PubMed

Zorębski, Michał; Zorębski, Edward; Dzida, Marzena; Skowronek, Justyna; Jężak, Sylwia; Goodrich, Peter; Jacquemin, Johan

2016-04-14

Ultrasound absorption spectra of four 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imides were determined as a function of the alkyl chain length on the cation from 1-propyl to 1-hexyl from 293.15 to 323.15 K at ambient pressure. Herein, the ultrasound absorption measurements were carried out using a standard pulse technique within a frequency range from 10 to 300 MHz. Additionally, the speed of sound, density, and viscosity have been measured. The presence of strong dissipative processes during the ultrasound wave propagation was found experimentally, i.e., relaxation processes in the megahertz range were observed for all compounds over the whole temperature range. The relaxation spectra (both relaxation amplitude and relaxation frequency) were shown to be dependent on the alkyl side chain length of the 1-alkyl-3-methylimidazolium ring. In most cases, a single-Debye model described the absorption spectra very well. However, a comparison of the determined spectra with the spectra of a few other imidazolium-based ionic liquids reported in the literature (in part recalculated in this work) shows that the complexity of the spectra increases rapidly with the elongation of the alkyl chain length on the cation. This complexity indicates that both the volume viscosity and the shear viscosity are involved in relaxation processes even in relatively low frequency ranges. As a consequence, the sound velocity dispersion is present at relatively low megahertz frequencies.

Improving the Held and Karp Approach with Constraint Programming

NASA Astrophysics Data System (ADS)

Benchimol, Pascal; Régin, Jean-Charles; Rousseau, Louis-Martin; Rueher, Michel; van Hoeve, Willem-Jan

Held and Karp have proposed, in the early 1970s, a relaxation for the Traveling Salesman Problem (TSP) as well as a branch-and-bound procedure that can solve small to modest-size instances to optimality [4, 5]. It has been shown that the Held-Karp relaxation produces very tight bounds in practice, and this relaxation is therefore applied in TSP solvers such as Concorde [1]. In this short paper we show that the Held-Karp approach can benefit from well-known techniques in Constraint Programming (CP) such as domain filtering and constraint propagation. Namely, we show that filtering algorithms developed for the weighted spanning tree constraint [3, 8] can be adapted to the context of the Held and Karp procedure. In addition to the adaptation of existing algorithms, we introduce a special-purpose filtering algorithm based on the underlying mechanisms used in Prim's algorithm [7]. Finally, we explored two different branching schemes to close the integrality gap. Our initial experimental results indicate that the addition of the CP techniques to the Held-Karp method can be very effective.

Spin-lattice relaxation and the calculation of gain, pump power, and noise temperature in ruby

NASA Technical Reports Server (NTRS)

Lyons, J. R.

1989-01-01

The use of a quantitative analysis of the dominant source of relaxation in ruby spin systems to make predictions of key maser amplifier parameters is described. The spin-lattice Hamiltonian which describes the interaction of the electron spins with the thermal vibrations of the surrounding lattice is obtained from the literature. Taking into account the vibrational anisotropy of ruby, Fermi's rule is used to calculate the spin transition rates between the maser energy levels. The spin population rate equations are solved for the spin transition relaxation times, and a comparison with previous calculations is made. Predictions of ruby gain, inversion ratio, and noise temperature as a function of physical temperature are made for 8.4-GHz and 32-GHz maser pumping schemes. The theory predicts that ruby oriented at 90 deg will have approximately 50 percent higher gain in dB and slightly lower noise temperature than a 54.7-deg ruby at 32 GHz (assuming pump saturation). A specific calculation relating pump power to inversion ratio is given for a single channel of the 32-GHz reflected wave maser.

Peccei-Quinn relaxion

NASA Astrophysics Data System (ADS)

Jeong, Kwang Sik; Shin, Chang Sub

2018-01-01

The relaxation mechanism, which solves the electroweak hierarchy problem without relying on TeV scale new physics, crucially depends on how a Higgs-dependent back-reaction potential is generated. In this paper, we suggest a new scenario in which the scalar potential induced by the QCD anomaly is responsible both for the relaxation mechanism and the Peccei-Quinn mechanism to solve the strong CP problem. The key idea is to introduce the relaxion and the QCD axion whose cosmic evolutions become quite different depending on an inflaton-dependent scalar potential. Our scheme raises the cutoff scale of the Higgs mass up to 107 GeV, and allows reheating temperature higher than the electroweak scale as would be required for viable cosmology. In addition, the QCD axion can account for the observed dark matter of the universe as produced by the conventional misalignment mechanism. We also consider the possibility that the couplings of the Standard Model depend on the inflaton and become stronger during inflation. In this case, the relaxation can be implemented with a sub-Planckian field excursion of the relaxion for a cutoff scale below 10 TeV.

Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework

DOE PAGES

Medders, Gregory R.; Alguire, Ethan C.; Jain, Amber; ...

2017-01-18

Here, we employ surface hopping trajectories to model the short-time dynamics of gas-phase and partially solvated 4-(N,N-dimethylamino)benzonitrile (DMABN), a dual fluorescent molecule that is known to undergo a nonadiabatic transition through a conical intersection. To compare theory vs time-resolved fluorescence measurements, we calculate the mixed quantum–classical density matrix and the ensemble averaged transition dipole moment. We introduce a diabatization scheme based on the oscillator strength to convert the TDDFT adiabatic states into diabatic states of L a and L b character. Somewhat surprisingly, we find that the rate of relaxation reported by emission to the ground state is almost 50%more » slower than the adiabatic population relaxation. Although our calculated adiabatic rates are largely consistent with previous theoretical calculations and no obvious effects of decoherence are seen, the diabatization procedure introduced here enables an explicit picture of dynamics in the branching plane, raising tantalizing questions about geometric phase effects in systems with dozens of atoms.« less

Shot noise as a measure of the lifetime and energy splitting of Majorana bound states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lü, Hai-Feng; Guo, Zhen; Ke, Sha-Sha

We propose a scheme to measure the lifetime and energy splitting of a pair of Majorana bound states at the ends of a superconducting nanowire by using the shot noise in a dynamical channel blockade system. A quantum dot is coupled to one end of the wire and connected with two electron reservoirs. It is found that a finite Majorana energy splitting tends to produce a super-Poissonian shot noise, while Majorana relaxation process relieves the dynamical channel blockade and suppresses the noise Fano factor. When the dot energy level locates in the middle of the gap of topological superconductor, themore » Fano factor is independent on Majorana lifetime and Majorana energy splitting is thus extracted. For a finite energy splitting, we could evaluate the Majorana relaxation rate from the suppression of Fano factor. Under a realistic condition, the expected resolution of Majorana energy splitting and its relaxation rate calculated from our model are about 1μeV and 0.01−1μeV, respectively.« less

PRATHAM: Parallel Thermal Hydraulics Simulations using Advanced Mesoscopic Methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Joshi, Abhijit S; Jain, Prashant K; Mudrich, Jaime A

2012-01-01

At the Oak Ridge National Laboratory, efforts are under way to develop a 3D, parallel LBM code called PRATHAM (PaRAllel Thermal Hydraulic simulations using Advanced Mesoscopic Methods) to demonstrate the accuracy and scalability of LBM for turbulent flow simulations in nuclear applications. The code has been developed using FORTRAN-90, and parallelized using the message passing interface MPI library. Silo library is used to compact and write the data files, and VisIt visualization software is used to post-process the simulation data in parallel. Both the single relaxation time (SRT) and multi relaxation time (MRT) LBM schemes have been implemented in PRATHAM.more » To capture turbulence without prohibitively increasing the grid resolution requirements, an LES approach [5] is adopted allowing large scale eddies to be numerically resolved while modeling the smaller (subgrid) eddies. In this work, a Smagorinsky model has been used, which modifies the fluid viscosity by an additional eddy viscosity depending on the magnitude of the rate-of-strain tensor. In LBM, this is achieved by locally varying the relaxation time of the fluid.« less

Comparison of Node-Centered and Cell-Centered Unstructured Finite-Volume Discretizations. Part 1; Viscous Fluxes

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.; Nielsen, Eric J.; Nishikawa, Hiroaki; White, Jeffery A.

2009-01-01

Discretization of the viscous terms in current finite-volume unstructured-grid schemes are compared using node-centered and cell-centered approaches in two dimensions. Accuracy and efficiency are studied for six nominally second-order accurate schemes: a node-centered scheme, cell-centered node-averaging schemes with and without clipping, and cell-centered schemes with unweighted, weighted, and approximately mapped least-square face gradient reconstruction. The grids considered range from structured (regular) grids to irregular grids composed of arbitrary mixtures of triangles and quadrilaterals, including random perturbations of the grid points to bring out the worst possible behavior of the solution. Two classes of tests are considered. The first class of tests involves smooth manufactured solutions on both isotropic and highly anisotropic grids with discontinuous metrics, typical of those encountered in grid adaptation. The second class concerns solutions and grids varying strongly anisotropically over a curved body, typical of those encountered in high-Reynolds number turbulent flow simulations. Results from the first class indicate the face least-square methods, the node-averaging method without clipping, and the node-centered method demonstrate second-order convergence of discretization errors with very similar accuracies per degree of freedom. The second class of tests are more discriminating. The node-centered scheme is always second order with an accuracy and complexity in linearization comparable to the best of the cell-centered schemes. In comparison, the cell-centered node-averaging schemes are less accurate, have a higher complexity in linearization, and can fail to converge to the exact solution when clipping of the node-averaged values is used. The cell-centered schemes using least-square face gradient reconstruction have more compact stencils with a complexity similar to the complexity of the node-centered scheme. For simulations on highly anisotropic curved grids, the least-square methods have to be amended either by introducing a local mapping of the surface anisotropy or modifying the scheme stencil to reflect the direction of strong coupling.

Using Nice-Ohvms Lineshapes to Study Relaxation Rates and Transition Dipole Moments

NASA Astrophysics Data System (ADS)

Hodges, James N.; McCall, Benjamin J.

2016-06-01

Noise Immune Cavity Enhanced Optical Heterodyne Velocity Modulation Spectroscopy (NICE-OHVMS) is a successful technique that we have developed to sensitively, precisely, and accurately record transitions of molecular ions. It has been used exclusively as a method for precise transition frequency measurement via saturation and fitting of the resultant Lamb dips. NICE-OHVMS has been employed to improve the uncertainties on H_3^+, CH_5^+, HeH^+, and OH^+, reducing the transition frequency uncertainties by two orders of magnitude. Because NICE-OHVMS is a saturation technique, this provides a unique opportunity to access information about the ratio of the transition dipole moment to the relaxation rate of the transition. This can be done in two ways, either through comparison of Lamb dip depth to the transition profile or comparison of the absorption intensity and dispersion intensity. Due to the complexity of the modulation scheme, there are many parameters that affect the apparent intensity of the recorded lineshape. A complete understanding of the lineshape is required to make the measurements of interest. Here we present a model that accounts for the heterodyne modulation and velocity modulation, assuming that the fundamental lineshape is represented by a Voigt profile. Fits to data are made and interpreted in order to extract the saturation parameter. K.N. Crabtree et al., Chem. Phys. Lett. 551, 1 (2012). J.N. Hodges et al., J. Chem. Phys. 139, 164201 (2013). A.J. Perry et al., J. Mol. Spectrosc. 317, 71 (2015). A.J. Perry et al., J. Chem. Phys. 141, 101101 (2014). C.R. Marcus et al., Astrophys. J. 817, 138 (2016).

A novel improved method for analysis of 2D diffusion relaxation data—2D PARAFAC-Laplace decomposition

NASA Astrophysics Data System (ADS)

Tønning, Erik; Polders, Daniel; Callaghan, Paul T.; Engelsen, Søren B.

2007-09-01

This paper demonstrates how the multi-linear PARAFAC model can with advantage be used to decompose 2D diffusion-relaxation correlation NMR spectra prior to 2D-Laplace inversion to the T2- D domain. The decomposition is advantageous for better interpretation of the complex correlation maps as well as for the quantification of extracted T2- D components. To demonstrate the new method seventeen mixtures of wheat flour, starch, gluten, oil and water were prepared and measured with a 300 MHz nuclear magnetic resonance (NMR) spectrometer using a pulsed gradient stimulated echo (PGSTE) pulse sequence followed by a Carr-Purcell-Meiboom-Gill (CPMG) pulse echo train. By varying the gradient strength, 2D diffusion-relaxation data were recorded for each sample. From these double exponentially decaying relaxation data the PARAFAC algorithm extracted two unique diffusion-relaxation components, explaining 99.8% of the variation in the data set. These two components were subsequently transformed to the T2- D domain using 2D-inverse Laplace transformation and quantitatively assigned to the oil and water components of the samples. The oil component was one distinct distribution with peak intensity at D = 3 × 10 -12 m 2 s -1 and T2 = 180 ms. The water component consisted of two broad populations of water molecules with diffusion coefficients and relaxation times centered around correlation pairs: D = 10 -9 m 2 s -1, T2 = 10 ms and D = 3 × 10 -13 m 2 s -1, T2 = 13 ms. Small spurious peaks observed in the inverse Laplace transformation of original complex data were effectively filtered by the PARAFAC decomposition and thus considered artefacts from the complex Laplace transformation. The oil-to-water ratio determined by PARAFAC followed by 2D-Laplace inversion was perfectly correlated with known oil-to-water ratio of the samples. The new method of using PARAFAC prior to the 2D-Laplace inversion proved to have superior potential in analysis of diffusion-relaxation spectra, as it improves not only the interpretation, but also the quantification.

Models and numerical methods for the simulation of loss-of-coolant accidents in nuclear reactors

NASA Astrophysics Data System (ADS)

Seguin, Nicolas

2014-05-01

In view of the simulation of the water flows in pressurized water reactors (PWR), many models are available in the literature and their complexity deeply depends on the required accuracy, see for instance [1]. The loss-of-coolant accident (LOCA) may appear when a pipe is broken through. The coolant is composed by light water in its liquid form at very high temperature and pressure (around 300 °C and 155 bar), it then flashes and becomes instantaneously vapor in case of LOCA. A front of liquid/vapor phase transition appears in the pipes and may propagate towards the critical parts of the PWR. It is crucial to propose accurate models for the whole phenomenon, but also sufficiently robust to obtain relevant numerical results. Due to the application we have in mind, a complete description of the two-phase flow (with all the bubbles, droplets, interfaces…) is out of reach and irrelevant. We investigate averaged models, based on the use of void fractions for each phase, which represent the probability of presence of a phase at a given position and at a given time. The most accurate averaged model, based on the so-called Baer-Nunziato model, describes separately each phase by its own density, velocity and pressure. The two phases are coupled by non-conservative terms due to gradients of the void fractions and by source terms for mechanical relaxation, drag force and mass transfer. With appropriate closure laws, it has been proved [2] that this model complies with all the expected physical requirements: positivity of densities and temperatures, maximum principle for the void fraction, conservation of the mixture quantities, decrease of the global entropy… On the basis of this model, it is possible to derive simpler models, which can be used where the flow is still, see [3]. From the numerical point of view, we develop new Finite Volume schemes in [4], which also satisfy the requirements mentioned above. Since they are based on a partial linearization of the physical model, this numerical scheme is also efficient in terms of CPU time. Eventually, simpler models can locally replace the more complex model in order to simplify the overall computation, using some appropriate local error indicators developed in [5], without reducing the accuracy. References 1. Ishii, M., Hibiki, T., Thermo-fluid dynamics of two-phase flow, Springer, New-York, 2006. 2. Gallouët, T. and Hérard, J.-M., Seguin, N., Numerical modeling of two-phase flows using the two-fluid two-pressure approach, Math. Models Methods Appl. Sci., Vol. 14, 2004. 3. Seguin, N., Étude d'équations aux dérivées partielles hyperboliques en mécanique des fluides, Habilitation à diriger des recherches, UPMC-Paris 6, 2011. 4. Coquel, F., Hérard, J-M., Saleh, K., Seguin, N., A Robust Entropy-Satisfying Finite Volume Scheme for the Isentropic Baer-Nunziato Model, ESAIM: Mathematical Modelling and Numerical Analysis, Vol. 48, 2013. 5. Mathis, H., Cancès, C., Godlewski, E., Seguin, N., Dynamic model adaptation for multiscale simulation of hyperbolic systems with relaxation, preprint, 2013.

Influence of chirality on vibrational and relaxational properties of (S)- and (R,S)-ibuprofen/methyl-β-cyclodextrin inclusion complexes: an INS and QENS study.

PubMed

Crupi, Vincenza; Guella, Graziano; Longeville, Stéphane; Majolino, Domenico; Mancini, Ines; Paciaroni, Alessandro; Rossi, Barbara; Venuti, Valentina

2013-10-03

In this paper, we analyze the internal picosecond dynamics of enantiomeric ((S)-) and racemic ((R,S)-) ibuprofen (IBP), when forming inclusion complexes, in solid state, with methyl-β-cyclodextrin (Me-β-CD), by inelastic and quasi elastic neutron scattering. The study was aimed at understanding, by the analysis of the vibrational and relaxational properties of the inclusion complexes also with respect to the single components, if and how the differences in the structural properties of the hydrogen bond (HB) network of (S)- and (R,S)-IBP can have influence on the complexation process triggered by "host-guest" interactions, whose detailed knowledge is retained as a prerequisite for enantiodiscrimination. From the results, a similar complexation mechanism for (S)- and (R,S)-IBP is argued, with a preferred penetration mode involving the isopropyl group of IBP.

Seasonal simulations using a coupled ocean-atmosphere model with data assimilation

NASA Astrophysics Data System (ADS)

Larow, Timothy Edward

1997-10-01

A coupled ocean-atmosphere initialization scheme using Newtonian relaxation has been developed for the Florida State University coupled ocean-atmosphere global general circulation model. The coupled model is used for seasonal predictions of the boreal summers of 1987 and 1988. The atmosphere model is a modified version of the Florida State University global spectral model, resolution triangular truncation 42 waves. The ocean general circulation model consists of a slightly modified version developed by Latif (1987). Coupling is synchronous with exchange of information every two model hours. Using daily analysis from ECMWF and observed monthly mean SSTs from NCEP, two - one year, time dependent, Newtonian relaxation were conducted using the coupled model prior to the seasonal forecasts. Relaxation was selectively applied to the atmospheric vorticity, divergence, temperature, and dew point depression equations, and to the ocean's surface temperature equation. The ocean's initial conditions are from a six year ocean-only simulation which used observed wind stresses and a relaxation towards observed SSTs for forcings. Coupled initialization was conducted from 1 June 1986 to 1 June 1987 for the 1987 boreal forecast and from 1 June 1987 to 1 June 1988 for the 1988 boreal forecast. Examination of annual means of net heat flux, freshwater flux and wind stress obtained by from the initialization show close agreement with Oberhuber (1988) climatology and the Florida State University pseudo wind stress analysis. Sensitivity of the initialization/assimilation scheme was tested by conducting two - ten member ensemble integrations. Each member was integrated for 90 days (June-August) of the respective year. Initial conditions for the ensembles consisted of the same ocean state as used by the initialize forecasts, while the atmospheric initial conditions were from ECMWF analysis centered on 1 June of the respective year. Root mean square error and anomaly correlations between observed and forecasted SSTs in the Nino 3 and Nino 4 regions show greater skill between the initialized forecasts than the ensemble forecasts. It is hypothesized that differences in the specific humidity within the planetary boundary layer are responsible for the large SST errors noted with the ensembles.

Computational approach to integrate 3D X-ray microtomography and NMR data.

PubMed

Lucas-Oliveira, Everton; Araujo-Ferreira, Arthur G; Trevizan, Willian A; Fortulan, Carlos A; Bonagamba, Tito J

2018-05-04

Nowadays, most of the efforts in NMR applied to porous media are dedicated to studying the molecular fluid dynamics within and among the pores. These analyses have a higher complexity due to morphology and chemical composition of rocks, besides dynamic effects as restricted diffusion, diffusional coupling, and exchange processes. Since the translational nuclear spin diffusion in a confined geometry (e.g. pores and fractures) requires specific boundary conditions, the theoretical solutions are restricted to some special problems and, in many cases, computational methods are required. The Random Walk Method is a classic way to simulate self-diffusion along a Digital Porous Medium. Bergman model considers the magnetic relaxation process of the fluid molecules by including a probability rate of magnetization survival under surface interactions. Here we propose a statistical approach to correlate surface magnetic relaxivity with the computational method applied to the NMR relaxation in order to elucidate the relationship between simulated relaxation time and pore size of the Digital Porous Medium. The proposed computational method simulates one- and two-dimensional NMR techniques reproducing, for example, longitudinal and transverse relaxation times (T 1 and T 2 , respectively), diffusion coefficients (D), as well as their correlations. For a good approximation between the numerical and experimental results, it is necessary to preserve the complexity of translational diffusion through the microstructures in the digital rocks. Therefore, we use Digital Porous Media obtained by 3D X-ray microtomography. To validate the method, relaxation times of ideal spherical pores were obtained and compared with the previous determinations by the Brownstein-Tarr model, as well as the computational approach proposed by Bergman. Furthermore, simulated and experimental results of synthetic porous media are compared. These results make evident the potential of computational physics in the analysis of the NMR data for complex porous materials. Copyright © 2018 Elsevier Inc. All rights reserved.

Observation of Slow Relaxation and Single-Molecule Toroidal Behavior in a Family of Butterfly-Shaped Ln4 Complexes.

PubMed

Biswas, Sourav; Das, Sourav; Gupta, Tulika; Singh, Saurabh Kumar; Pissas, Michael; Rajaraman, Gopalan; Chandrasekhar, Vadapalli

2016-12-19

A family of five isostructural butterfly complexes with a tetranuclear [Ln 4 ] core of the general formula [Ln 4 (LH) 2 (μ 2 -η 1 η 1 Piv)(η 2 -Piv)(μ 3 -OH) 2 ]⋅x H 2 O⋅y MeOH⋅z CHCl 3 (1: Ln=Dy III , x=2, y=2, z=0; 2: Ln=Tb III , x=0, y=0, z=6; 3: Ln=Er III , x=2, y=2, z=0; 4: Ln=Ho III , x=2, y=2, z=0; 5: Ln=Yb III , x=2, y=2, z=0; LH 4 =6-{[bis(2-hydroxyethyl)amino]methyl}-N'-(2-hydroxy-3-methoxybenzylidene)picolinohydrazide; PivH=pivalic acid) was isolated and characterized both structurally and magnetically. Complexes 1-5 were probed by direct and alternating current (dc and ac) magnetic susceptibility measurements and, except for 1, they did not display single-molecule magnetism (SMM) behavior. The ac magnetic susceptibility measurements show frequency-dependent out-of-phase signals with one relaxation process for complex 1 and the estimated effective energy barrier for the relaxation process was found to be 49 K. We have carried out extensive ab initio (CASSCF+RASSI-SO+SINGLE_ANISO+POLY_ANISO) calculations on all the five complexes to gain deeper insights into the nature of magnetic anisotropy and the presence and absence of slow relaxation in these complexes. Our calculations yield three different exchange coupling for these Ln 4 complexes and all the extracted J values are found to be weakly ferro/antiferromagentic in nature (J 1 =+2.35, J 2 =-0.58, and J 3 =-0.29 cm -1 for 1; J 1 =+0.45, J 2 =-0.68, and J 3 =-0.29 cm -1 for 2; J 1 =+0.03, J 2 =-0.98, and J 3 =-0.19 cm -1 for 3; J 1 =+4.15, J 2 =-0.23, and J 3 =-0.54 cm -1 for 4 and J 1 =+0.15, J 2 =-0.28, and J 3 =-1.18 cm -1 for 5). Our calculations reveal the presence of very large mixed toroidal moment in complex 1 and this is essentially due to the specific exchange topology present in this cluster. Our calculations also suggest presence of single-molecule toroics (SMTs) in complex 2. For complexes 3-5 on the other hand, the transverse anisotropy was computed to be large, leading to the absence of slow relaxation of magnetization. As the magnetic field produced by SMTs decays faster than the normal spin moments, the concept of SMTs can be exploited to build qubits in which less interference and dense packing are possible. Our systematic study on these series of Ln 4 complexes suggest how the ligand design can help to bring forth such SMT characteristics in lanthanide complexes. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The implementation of reverse Kessler warm rain scheme for radar reflectivity assimilation using a nudging approach in New Zealand

NASA Astrophysics Data System (ADS)

Zhang, Sijin; Austin, Geoff; Sutherland-Stacey, Luke

2014-05-01

Reverse Kessler warm rain processes were implemented within the Weather Research and Forecasting Model (WRF) and coupled with a Newtonian relaxation, or nudging technique designed to improve quantitative precipitation forecasting (QPF) in New Zealand by making use of observed radar reflectivity and modest computing facilities. One of the reasons for developing such a scheme, rather than using 4D-Var for example, is that radar VAR scheme in general, and 4D-Var in particular, requires computational resources beyond the capability of most university groups and indeed some national forecasting centres of small countries like New Zealand. The new scheme adjusts the model water vapor mixing ratio profiles based on observed reflectivity at each time step within an assimilation time window. The whole scheme can be divided into following steps: (i) The radar reflectivity is firstly converted to rain water, and (ii) then the rain water is used to derive cloud water content according to the reverse Kessler scheme; (iii) The cloud water content associated water vapor mixing ratio is then calculated based on the saturation adjustment processes; (iv) Finally the adjusted water vapor is nudged into the model and the model background is updated. 13 rainfall cases which occurred in the summer of 2011/2012 in New Zealand were used to evaluate the new scheme, different forecast scores were calculated and showed that the new scheme was able to improve precipitation forecasts on average up to around 7 hours ahead depending on different verification thresholds.

Behavior of cesium and thallium cations inside a calixarene cavity as probed by nuclear spin relaxation. Evidence of cation-pi interactions in water.

PubMed

Cuc, Diana; Bouguet-Bonnet, Sabine; Morel-Desrosiers, Nicole; Morel, Jean-Pierre; Mutzenhardt, Pierre; Canet, Daniel

2009-08-06

We have studied the complexes formed between the p-sulfonatocalix[4]arene and cesium or thallium metal cation, first by carbon-13 longitudinal relaxation of the calixarene molecule at two values of the magnetic field B(0). From the longitudinal relaxation times of an aromatic carbon directly bonded to a proton, thus subjected essentially to the dipolar interaction with that proton, we could obtain the correlation time describing the reorientation of the CH bond. The rest of this study has demonstrated that it is also the correlation time describing the tumbling of the whole calixarene assembly. From three non-proton-bearing carbons of the aromatic cycles (thus subjected to the chemical shift anisotropy and dipolar mechanisms), we have been able to determine the variation of the chemical shift anisotropy when going from the free to the complex form of the calixarene. These variations not only provide the location of the cation inside the calixarene cavity but also constitute a direct experimental proof of the cation-pi interactions. These results are complemented by cesium and thallium relaxation measurements performed again at two values of the magnetic field B(0). An estimation of the mean distance between the cation and the calixarene protons could be obtained. These measurements have also revealed an important chemical shift anisotropy of thallium upon complexation.

The Effect of Crystal Packing and ReIV Ions on the Magnetisation Relaxation of [Mn6]-Based Molecular Magnets

PubMed Central

Martínez-Lillo, José; Cano, Joan; Wernsdorfer, Wolfgang; Brechin, Euan K

2015-01-01

The energy barrier to magnetisation relaxation in single-molecule magnets (SMMs) proffers potential technological applications in high-density information storage and quantum computation. Leading candidates amongst complexes of 3d metals ions are the hexametallic family of complexes of formula [Mn6O2(R-sao)6(X)2(solvent)y] (saoH2=salicylaldoxime; X=mono-anion; y=4–6; R=H, Me, Et, and Ph). The recent synthesis of cationic [Mn6][ClO4]2 family members, in which the coordinating X ions were replaced with non-coordinating anions, opened the gateway to constructing families of novel [Mn6] salts in which the identity and nature of the charge balancing anions could be employed to alter the physical properties of the complex. Herein we demonstrate initial experiments to show that this is indeed possible. By replacing the diamagnetic ClO4− anions with the highly anisotropic ReIV ion in the form of [ReIVCl6]2−, the energy barrier to magnetisation relaxation is increased by up to 30 %. PMID:25951415

Magnetic Viruses: Utilizing Self-Assembly for Biomedical Applications

NASA Astrophysics Data System (ADS)

Hoffmann, Axel

2006-03-01

Magnetic nanoparticles coated with biochemical surfactants have emerged recently as an important component for enabling many biological and medical applications. We implemented a biotemplating approach to create such magnetic nanoparticles by utilizing native protein capsid shells derived in high yield from the T7 bacteriophage virus. The magnetic nanoparticles are grown via bio-mineralization reactions inside of hollowed-out capsids that retain their original chemical recognition properties. The resultant ``magnetic viruses'' are uniform in geometry, physical properties, and biochemical functionality. This makes these viruses ideally suited for many biomedical applications among which we investigated specifically a novel sensing scheme for target recognition based on Brownian relaxation. For this scheme we use the ac-susceptibility of the functionalized magnetic nanoparticles suspended in liquid. Upon binding the target of interest to the particles, their Brownian relaxation time is modified, which is readily detected by a change of the frequency dependence of the magnetic susceptibility. This scheme has several advantages; (i) it requires only one binding event for sensing; (ii) there is a useful signal both in the absence and presence of the target; (iii) the signal contains information about the size of the target besides the biochemical affinity; and (iv) since the binding modifies the magnetic susceptibility of the magnetic particles there is no need for removing unbound labels. C. Liu, S.-H. Chung, Q. Jin, A. Sutton, F. Yan, B. K. Kay, S. D. Bader, L. Makowski, and L. Chen, J. Magn. Magn. Mater, in press. S.H. Chung, A. Hoffmann, S. D. Bader, C. Liu, B. Kay, L. Makowski, and L. Chen, Appl. Phys. Lett. 85, 2971 (2004) ; S. H. Chung, A. Hoffmann, K. Guslienko, S. D. Bader, C. Liu, B. Kay, L. Makowski, and L. Chen, J. Appl. Phys. 97, 10R101 (2005).

Navier-Stokes analysis of cold scramjet-afterbody flows

NASA Technical Reports Server (NTRS)

Baysal, Oktay; Engelund, Walter C.; Eleshaky, Mohamed E.

1989-01-01

The progress of two efforts in coding solutions of Navier-Stokes equations is summarized. The first effort concerns a 3-D space marching parabolized Navier-Stokes (PNS) code being modified to compute the supersonic mixing flow through an internal/external expansion nozzle with multicomponent gases. The 3-D PNS equations, coupled with a set of species continuity equations, are solved using an implicit finite difference scheme. The completed work is summarized and includes code modifications for four chemical species, computing the flow upstream of the upper cowl for a theoretical air mixture, developing an initial plane solution for the inner nozzle region, and computing the flow inside the nozzle for both a N2/O2 mixture and a Freon-12/Ar mixture, and plotting density-pressure contours for the inner nozzle region. The second effort concerns a full Navier-Stokes code. The species continuity equations account for the diffusion of multiple gases. This 3-D explicit afterbody code has the ability to use high order numerical integration schemes such as the 4th order MacCormack, and the Gottlieb-MacCormack schemes. Changes to the work are listed and include, but are not limited to: (1) internal/external flow capability; (2) new treatments of the cowl wall boundary conditions and relaxed computations around the cowl region and cowl tip; (3) the entering of the thermodynamic and transport properties of Freon-12, Ar, O, and N; (4) modification to the Baldwin-Lomax turbulence model to account for turbulent eddies generated by cowl walls inside and external to the nozzle; and (5) adopting a relaxation formula to account for the turbulence in the mixing shear layer.

Three-dimensional cascaded lattice Boltzmann method: Improved implementation and consistent forcing scheme

NASA Astrophysics Data System (ADS)

Fei, Linlin; Luo, Kai H.; Li, Qing

2018-05-01

The cascaded or central-moment-based lattice Boltzmann method (CLBM) proposed in [Phys. Rev. E 73, 066705 (2006), 10.1103/PhysRevE.73.066705] possesses very good numerical stability. However, two constraints exist in three-dimensional (3D) CLBM simulations. First, the conventional implementation for 3D CLBM involves cumbersome operations and requires much higher computational cost compared to the single-relaxation-time (SRT) LBM. Second, it is a challenge to accurately incorporate a general force field into the 3D CLBM. In this paper, we present an improved method to implement CLBM in 3D. The main strategy is to adopt a simplified central moment set and carry out the central-moment-based collision operator based on a general multi-relaxation-time (GMRT) framework. Next, the recently proposed consistent forcing scheme for CLBM [Fei and Luo, Phys. Rev. E 96, 053307 (2017), 10.1103/PhysRevE.96.053307] is extended to incorporate a general force field into 3D CLBM. Compared with the recently developed nonorthogonal CLBM [Rosis, Phys. Rev. E 95, 013310 (2017), 10.1103/PhysRevE.95.013310], our implementation is proved to reduce the computational cost significantly. The inconsistency of adopting the discrete equilibrium distribution functions in the nonorthogonal CLBM is analyzed and validated. The 3D CLBM developed here in conjunction with the consistent forcing scheme is verified through numerical simulations of several canonical force-driven flows, highlighting very good properties in terms of accuracy, convergence, and consistency with the nonslip rule. Finally, the techniques developed here for 3D CLBM can be applied to make the implementation and execution of 3D MRT-LBM more efficient.

Giant dielectric constant in titania nanoparticles embedded in conducting polymer matrix.

PubMed

Dey, Ashis; De, Sukanta; De, Amitabha; De, S K

2006-05-01

Complex impedance and dielectric permittivity of titania-polypyrrole nanocomposites have been investigated as a function of frequency and temperature at different compositions. A very large dielectric constant of about 13,000 at room temperature has been observed. The colossal dielectric constant is mainly dominated by interfacial polarization due to Maxwell-Wagner relaxation effect. Two completely separate groups of dielectric relaxation have been observed. The low frequency dielectric relaxation arises from surface defect states of titania nanoparticles. The broad peak at high frequency region is attributed to Maxwell-Wagner type polarization originating from the inhomogeneous property of nanocomposite. An abrupt change in grain boundary conductivity and dielectric relaxation associated with titania was observed at around 150 K. Anomalous behavior in conductivity and dielectric relaxation is qualitatively explained by band tail structure of titania nanoparticle.

Nuclear relaxation in an electric field enables the determination of isotropic magnetic shielding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garbacz, Piotr, E-mail: pgarbacz@chem.uw.edu.pl

2016-08-14

It is shown that in contrast to the case of nuclear relaxation in a magnetic field B, simultaneous application of the magnetic field B and an additional electric field E causes transverse relaxation of a spin-1/2 nucleus with the rate proportional to the square of the isotropic part of the magnetic shielding tensor. This effect can contribute noticeably to the transverse relaxation rate of heavy nuclei in molecules that possess permanent electric dipole moments. Relativistic quantum mechanical computations indicate that for {sup 205}Tl nucleus in a Pt-Tl bonded complex, Pt(CN){sub 5}Tl, the transverse relaxation rate induced by the electric fieldmore » is of the order of 1 s{sup −1} at E = 5 kV/mm and B = 10 T.« less

A study of the spreading scheme for viral marketing based on a complex network model

NASA Astrophysics Data System (ADS)

Yang, Jianmei; Yao, Canzhong; Ma, Weicheng; Chen, Guanrong

2010-02-01

Buzzword-based viral marketing, known also as digital word-of-mouth marketing, is a marketing mode attached to some carriers on the Internet, which can rapidly copy marketing information at a low cost. Viral marketing actually uses a pre-existing social network where, however, the scale of the pre-existing network is believed to be so large and so random, so that its theoretical analysis is intractable and unmanageable. There are very few reports in the literature on how to design a spreading scheme for viral marketing on real social networks according to the traditional marketing theory or the relatively new network marketing theory. Complex network theory provides a new model for the study of large-scale complex systems, using the latest developments of graph theory and computing techniques. From this perspective, the present paper extends the complex network theory and modeling into the research of general viral marketing and develops a specific spreading scheme for viral marking and an approach to design the scheme based on a real complex network on the QQ instant messaging system. This approach is shown to be rather universal and can be further extended to the design of various spreading schemes for viral marketing based on different instant messaging systems.

Multi-Component Diffusion with Application To Computational Aerothermodynamics

NASA Technical Reports Server (NTRS)

Sutton, Kenneth; Gnoffo, Peter A.

1998-01-01

The accuracy and complexity of solving multicomponent gaseous diffusion using the detailed multicomponent equations, the Stefan-Maxwell equations, and two commonly used approximate equations have been examined in a two part study. Part I examined the equations in a basic study with specified inputs in which the results are applicable for many applications. Part II addressed the application of the equations in the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) computational code for high-speed entries in Earth's atmosphere. The results showed that the presented iterative scheme for solving the Stefan-Maxwell equations is an accurate and effective method as compared with solutions of the detailed equations. In general, good accuracy with the approximate equations cannot be guaranteed for a species or all species in a multi-component mixture. 'Corrected' forms of the approximate equations that ensured the diffusion mass fluxes sum to zero, as required, were more accurate than the uncorrected forms. Good accuracy, as compared with the Stefan- Maxwell results, were obtained with the 'corrected' approximate equations in defining the heating rates for the three Earth entries considered in Part II.

Molecular assembly and magnetic dynamics of two novel Dy6 and Dy8 aggregates.

PubMed

Guo, Yun-Nan; Chen, Xiao-Hua; Xue, Shufang; Tang, Jinkui

2012-04-02

Complexation of dysprosium(III) with the heterodonor chelating ligand o-vanillin picolinoylhydrazone (H(2)ovph) in the presence of a carbonato ligand affords two novel Dy(6) and Dy(8) clusters, namely, [Dy(6)(ovph)(4)(Hpvph)(2)Cl(4)(H(2)O)(2)(CO(3))(2)]·CH(3)OH·H(2)O·CH(3)CN (2) and [Dy(8)(ovph)(8)(CO(3))(4)(H(2)O)(8)]·12CH(3)CN·6H(2)O (3). Compound 2 is composed of three petals of the Dy(2) units linked by two carbonato ligands, forming a triangular prism arrangement, while compound 3 possesses an octanuclear core with an unprecedented tub conformation, in which Dy(ovph) fragments are attached to the sides of the carbonato core. The static and dynamic magnetic properties are reported and discussed. In the Dy(6) aggregate, three Dy(2) "skeletons", having been well preserved (see the scheme), contribute to the single-molecule-magnet behavior with a relatively slow tunneling rate, while the Dy(8) cluster only exhibits a rather small relaxation barrier.

Frequency-Dependence of Relative Permeability in Steel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bowler, N.

2006-03-06

A study to characterize metal plates by means of a model-based, broadband, four-point potential drop measurement technique has shown that the relative permeability of alloy 1018 low-carbon steel is complex and a function of frequency. A magnetic relaxation is observed at approximately 5 kHz. The relaxation can be described in terms of a parametric (Cole-Cole) model. Factors which influence the frequency, amplitude and breadth of the relaxation, such as applied current amplitude, sample geometry and disorder (e.g. percent carbon content and surface condition), are considered.

First-Order Hyperbolic System Method for Time-Dependent Advection-Diffusion Problems

DTIC Science & Technology

2014-03-01

accuracy, with rapid convergence over each physical time step, typically less than five Newton iter - ations. 1 Contents 1 Introduction 3 2 Hyperbolic...however, we employ the Gauss - Seidel (GS) relaxation, which is also an O(N) method for the discretization arising from hyperbolic advection-diffusion system...advection-diffusion scheme. The linear dependency of the iterations on Table 1: Boundary layer problem ( Convergence criteria: Residuals < 10−8.) log10Re

Stability analysis of multigrid acceleration methods for the solution of partial differential equations

NASA Technical Reports Server (NTRS)

Fay, John F.

1990-01-01

A calculation is made of the stability of various relaxation schemes for the numerical solution of partial differential equations. A multigrid acceleration method is introduced, and its effects on stability are explored. A detailed stability analysis of a simple case is carried out and verified by numerical experiment. It is shown that the use of multigrids can speed convergence by several orders of magnitude without adversely affecting stability.

Effect of Temperature and Hydration Level on Purple Membrane Dynamics Studied Using Broadband Dielectric Spectroscopy from Sub-GHz to THz Regions.

PubMed

Yamamoto, Naoki; Ito, Shota; Nakanishi, Masahiro; Chatani, Eri; Inoue, Keiichi; Kandori, Hideki; Tominaga, Keisuke

2018-02-01

To investigate the effects of temperature and hydration on the dynamics of purple membrane (PM), we measured the broadband complex dielectric spectra from 0.5 GHz to 2.3 THz using a vector network analyzer and terahertz time-domain spectroscopy from 233 to 293 K. In the lower temperature region down to 83 K, the complex dielectric spectra in the THz region were also obtained. The complex dielectric spectra were analyzed through curve fitting using several model functions. We found that the hydrated states of one relaxational mode, which was assigned as the coupled motion of water molecules with the PM surface, began to overlap with the THz region at approximately 230 K. On the other hand, the relaxational mode was not observed for the dehydrated state. On the basis of this result, we conclude that the protein-dynamical-transition-like behavior in the THz region is due to the onset of the overlap of the relaxational mode with the THz region. Temperature hysteresis was observed in the dielectric spectrum at 263 K when the hydration level was high. It is suggested that the hydration water behaves similarly to supercooled liquid at that temperature. The third hydration layer may be partly formed to observe such a phenomenon. We also found that the relaxation time is slower than that of a globular protein, lysozyme, and the microscopic environment in the vicinity of the PM surface is suggested to be more heterogeneous than lysozyme. It is proposed that the spectral overlap of the relaxational mode and the low-frequency vibrational mode is necessary for the large conformational change of protein.

Test of the ``radical-like polymerization'' scheme in molecular dynamics on the behavior of polymers under shock loading

NASA Astrophysics Data System (ADS)

Lemarchand, Claire; Bousquet, David; Schnell, Benoît; Pineau, Nicolas

2017-06-01

The behavior of polymer melts under shock loading is a question attracting more and more attention because of applications such as polymer-bonded explosives, light-weight armor and civilian protective equipment, like sports and car equipment. Molecular dynamics (MD) simulations are a very good tool to characterize the microscopic response of the polymer to a shock wave. To do so, the initial configuration of the polymer melt needs to be realistic. The ``radical-like polymerization'' scheme is a method to obtain near equilibrium configurations of a melt of long polymer chains. It consists in adding one neighboring monomer at a time to each growing chain. Between each polymerization step an MD run is performed to relax the new configuration. We test how details of our implementation of the ``radical-like polymerization'' scheme can impact or not Hugoniot curves and changes of chain configuration under shock. We compare our results to other simulation and experimental results on reference polymers.

Direct reconstruction in CT-analogous pharmacokinetic diffuse fluorescence tomography: two-dimensional simulative and experimental validations

NASA Astrophysics Data System (ADS)

Wang, Xin; Zhang, Yanqi; Zhang, Limin; Li, Jiao; Zhou, Zhongxing; Zhao, Huijuan; Gao, Feng

2016-04-01

We present a generalized strategy for direct reconstruction in pharmacokinetic diffuse fluorescence tomography (DFT) with CT-analogous scanning mode, which can accomplish one-step reconstruction of the indocyanine-green pharmacokinetic-rate images within in vivo small animals by incorporating the compartmental kinetic model into an adaptive extended Kalman filtering scheme and using an instantaneous sampling dataset. This scheme, compared with the established indirect and direct methods, eliminates the interim error of the DFT inversion and relaxes the expensive requirement of the instrument for obtaining highly time-resolved date-sets of complete 360 deg projections. The scheme is validated by two-dimensional simulations for the two-compartment model and pilot phantom experiments for the one-compartment model, suggesting that the proposed method can estimate the compartmental concentrations and the pharmacokinetic-rates simultaneously with a fair quantitative and localization accuracy, and is well suitable for cost-effective and dense-sampling instrumentation based on the highly-sensitive photon counting technique.

The solution of the optimization problem of small energy complexes using linear programming methods

NASA Astrophysics Data System (ADS)

Ivanin, O. A.; Director, L. B.

2016-11-01

Linear programming methods were used for solving the optimization problem of schemes and operation modes of distributed generation energy complexes. Applicability conditions of simplex method, applied to energy complexes, including installations of renewable energy (solar, wind), diesel-generators and energy storage, considered. The analysis of decomposition algorithms for various schemes of energy complexes was made. The results of optimization calculations for energy complexes, operated autonomously and as a part of distribution grid, are presented.

Slow magnetic relaxation in carbonato-bridged dinuclear lanthanide(III) complexes with 2,3-quinoxalinediolate ligands.

PubMed

Vallejo, Julia; Cano, Joan; Castro, Isabel; Julve, Miguel; Lloret, Francesc; Fabelo, Oscar; Cañadillas-Delgado, Laura; Pardo, Emilio

2012-08-11

The coordination chemistry of the 2,3-quinoxalinediolate ligand with different lanthanide(III) ions in basic media in air affords a new family of carbonato-bridged M(2)(III) compounds (M = Pr, Gd and Dy), the Dy(2)(III) analogue exhibiting slow magnetic relaxation behaviour typical of single-molecule magnets.

Relaxation Time Distribution (RTD) of Spectral Induced Polarization (SIP) data from environmental studies

NASA Astrophysics Data System (ADS)

Ntarlagiannis, D.; Ustra, A.; Slater, L. D.; Zhang, C.; Mendonça, C. A.

2015-12-01

In this work we present an alternative formulation of the Debye Decomposition (DD) of complex conductivity spectra, with a new set of parameters that are directly related to the continuous Debye relaxation model. The procedure determines the relaxation time distribution (RTD) and two frequency-independent parameters that modulate the induced polarization spectra. The distribution of relaxation times quantifies the contribution of each distinct relaxation process, which can in turn be associated with specific polarization processes and characterized in terms of electrochemical and interfacial parameters as derived from mechanistic models. Synthetic tests show that the procedure can successfully fit spectral induced polarization (SIP) data and accurately recover the RTD. The procedure was applied to different data sets, focusing on environmental applications. We focus on data of sand-clay mixtures artificially contaminated with toluene, and crude oil-contaminated sands experiencing biodegradation. The results identify characteristic relaxation times that can be associated with distinct polarization processes resulting from either the contaminant itself or transformations associated with biodegradation. The inversion results provide information regarding the relative strength and dominant relaxation time of these polarization processes.

Interrelation of creep and relaxation: a modeling approach for ligaments.

PubMed

Lakes, R S; Vanderby, R

1999-12-01

Experimental data (Thornton et al., 1997) show that relaxation proceeds more rapidly (a greater slope on a log-log scale) than creep in ligament, a fact not explained by linear viscoelasticity. An interrelation between creep and relaxation is therefore developed for ligaments based on a single-integral nonlinear superposition model. This interrelation differs from the convolution relation obtained by Laplace transforms for linear materials. We demonstrate via continuum concepts of nonlinear viscoelasticity that such a difference in rate between creep and relaxation phenomenologically occurs when the nonlinearity is of a strain-stiffening type, i.e., the stress-strain curve is concave up as observed in ligament. We also show that it is inconsistent to assume a Fung-type constitutive law (Fung, 1972) for both creep and relaxation. Using the published data of Thornton et al. (1997), the nonlinear interrelation developed herein predicts creep behavior from relaxation data well (R > or = 0.998). Although data are limited and the causal mechanisms associated with viscoelastic tissue behavior are complex, continuum concepts demonstrated here appear capable of interrelating creep and relaxation with fidelity.

A soft-hard combination-based cooperative spectrum sensing scheme for cognitive radio networks.

PubMed

Do, Nhu Tri; An, Beongku

2015-02-13

In this paper we propose a soft-hard combination scheme, called SHC scheme, for cooperative spectrum sensing in cognitive radio networks. The SHC scheme deploys a cluster based network in which Likelihood Ratio Test (LRT)-based soft combination is applied at each cluster, and weighted decision fusion rule-based hard combination is utilized at the fusion center. The novelties of the SHC scheme are as follows: the structure of the SHC scheme reduces the complexity of cooperative detection which is an inherent limitation of soft combination schemes. By using the LRT, we can detect primary signals in a low signal-to-noise ratio regime (around an average of -15 dB). In addition, the computational complexity of the LRT is reduced since we derive the closed-form expression of the probability density function of LRT value. The SHC scheme also takes into account the different effects of large scale fading on different users in the wide area network. The simulation results show that the SHC scheme not only provides the better sensing performance compared to the conventional hard combination schemes, but also reduces sensing overhead in terms of reporting time compared to the conventional soft combination scheme using the LRT.

Numerical methods for the simulation of complex multi-body flows with applications for the integrated Space Shuttle vehicle

NASA Technical Reports Server (NTRS)

Chan, William M.

1992-01-01

The following papers are presented: (1) numerical methods for the simulation of complex multi-body flows with applications for the Integrated Space Shuttle vehicle; (2) a generalized scheme for 3-D hyperbolic grid generation; (3) collar grids for intersecting geometric components within the Chimera overlapped grid scheme; and (4) application of the Chimera overlapped grid scheme to simulation of Space Shuttle ascent flows.

Enthalpy relaxation studies of two structurally related amorphous drugs and their binary dispersions.

PubMed

Bansal, Shyam Sunder; Kaushal, Aditya Mohan; Bansal, Arvind Kumar

2010-11-01

The purpose of the current study was to evaluate the enthalpy relaxation behavior of valdecoxib (VLB) and etoricoxib (ETB) and their binary dispersions to derive relaxation constants and to understand their molecular mobilities. Solid dispersions of VLB and ETB were prepared with 1%, 2%, 5%, 10%, 15%, and 20% (w/w) concentrations of polyvinylpyrrolidone (PVP) in situ using differential scanning calorimetry (DSC). Enthalpy relaxation studies were carried out with isothermal storage periods of 1, 2, 4, 6, 16, and 24 hours at 40°C and 0% relative humidity (RH). PVP increased the glass transition temperature (T(g)) and decreased the enthalpy relaxation. Significant differences between two drugs were observed with respect to their relaxation behavior which may be due to differences in intermolecular interactions as predicted by Couchman-Karasz equation and molecular mobility. Kohlrausch-Williams-Watts equation was found to be inadequate in describing complex molecular relaxations in binary dispersions. The enthalpy relaxation behavior of VLB and ETB was found to be significantly different. PVP stabilized VLB significantly; however, its effect on ETB was negligible. The extent of enthalpy relaxation was found to correlate with hydrogen bonding tendency of the drug molecules. The outcome can help in rational designing of amorphous systems with optimal performance.

A six-coordinate ytterbium complex exhibiting easy-plane anisotropy and field-induced single-ion magnet behavior.

PubMed

Liu, Jun-Liang; Yuan, Kang; Leng, Ji-Dong; Ungur, Liviu; Wernsdorfer, Wolfgang; Guo, Fu-Sheng; Chibotaru, Liviu F; Tong, Ming-Liang

2012-08-06

The field-induced blockage of magnetization behavior was first observed in an Yb(III)-based molecule with a trigonally distorted octahedral coordination environment. Ab initio calculations and micro-SQUID measurements were performed to demonstrate the exhibition of easy-plane anisotropy, suggesting the investigated complex is the first pure lanthanide field-induced single-ion magnet (field-induced SIM) of this type. Furthermore, we found the relaxation time obeys a power law instead of an exponential law, indicating that the relaxation process should be involved a direct process rather than an Orbach process.

Application of the thermorheologically complex nonlinear Adam-Gibbs model for the glass transition to molecular motion in hydrated proteins.

PubMed

Hodge, Ian M

2006-08-01

The nonlinear thermorheologically complex Adam Gibbs (extended "Scherer-Hodge") model for the glass transition is applied to enthalpy relaxation data reported by Sartor, Mayer, and Johari for hydrated methemoglobin. A sensible range in values for the average localized activation energy is obtained (100-200 kJ mol(-1)). The standard deviation in the inferred Gaussian distribution of activation energies, computed from the reported KWW beta-parameter, is approximately 30% of the average, consistent with the suggestion that some relaxation processes in hydrated proteins have exceptionally low activation energies.

Dissipatively Stabilized Quantum Sensor Based on Indirect Nuclear-Nuclear Interactions

NASA Astrophysics Data System (ADS)

Chen, Q.; Schwarz, I.; Plenio, M. B.

2017-07-01

We propose to use a dissipatively stabilized nitrogen vacancy (NV) center as a mediator of interaction between two nuclear spins that are protected from decoherence and relaxation of the NV due to the periodical resets of the NV center. Under ambient conditions this scheme achieves highly selective high-fidelity quantum gates between nuclear spins in a quantum register even at large NV-nuclear distances. Importantly, this method allows for the use of nuclear spins as a sensor rather than a memory, while the NV spin acts as an ancillary system for the initialization and readout of the sensor. The immunity to the decoherence and relaxation of the NV center leads to a tunable sharp frequency filter while allowing at the same time the continuous collection of the signal to achieve simultaneously high spectral selectivity and high signal-to-noise ratio.

Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches.

PubMed

Erba, Alessandro; Caglioti, Dominique; Zicovich-Wilson, Claudio Marcelo; Dovesi, Roberto

2017-02-15

Two alternative approaches for the quantum-mechanical calculation of the nuclear-relaxation term of elastic and piezoelectric tensors of crystalline materials are illustrated and their computational aspects discussed: (i) a numerical approach based on the geometry optimization of atomic positions at strained lattice configurations and (ii) a quasi-analytical approach based on the evaluation of the force- and displacement-response internal-strain tensors as combined with the interatomic force-constant matrix. The two schemes are compared both as regards their computational accuracy and performance. The latter approach, not being affected by the many numerical parameters and procedures of a typical quasi-Newton geometry optimizer, constitutes a more reliable and robust mean to the evaluation of such properties, at a reduced computational cost for most crystalline systems. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Mobilization of the relaxable Staphylococcus aureus plasmid pC221 by the conjugative plasmid pGO1 involves three pC221 loci.

PubMed Central

Projan, S J; Archer, G L

1989-01-01

The Staphylococcus aureus plasmid pC221, a 4.6-kilobase multicopy chloramphenicol resistance plasmid that forms plasmid-protein relaxation complexes, was mobilized for transfer by the conjugative plasmid pGO1. Two open reading frames on the pC221 genome, now designated mobA and mobB, as well as a cis-acting locus, the putative oriT, were shown to be in involved in pC221 mobilization. The mobA (but not mobB) and oriT loci were required for pC221 relaxation, and relaxation was necessary but not sufficient for pC221 mobilization by pGO1. oriT was cloned onto a pE194 derivative and complemented in trans for both relaxation and mobilization. Mobilization of relaxable plasmids in S. aureus appears to be analogous to mobilization by donation observed in gram-negative bacteria. Images PMID:2703461

A program code generator for multiphysics biological simulation using markup languages.

PubMed

Amano, Akira; Kawabata, Masanari; Yamashita, Yoshiharu; Rusty Punzalan, Florencio; Shimayoshi, Takao; Kuwabara, Hiroaki; Kunieda, Yoshitoshi

2012-01-01

To cope with the complexity of the biological function simulation models, model representation with description language is becoming popular. However, simulation software itself becomes complex in these environment, thus, it is difficult to modify the simulation conditions, target computation resources or calculation methods. In the complex biological function simulation software, there are 1) model equations, 2) boundary conditions and 3) calculation schemes. Use of description model file is useful for first point and partly second point, however, third point is difficult to handle for various calculation schemes which is required for simulation models constructed from two or more elementary models. We introduce a simulation software generation system which use description language based description of coupling calculation scheme together with cell model description file. By using this software, we can easily generate biological simulation code with variety of coupling calculation schemes. To show the efficiency of our system, example of coupling calculation scheme with three elementary models are shown.

Factorized Runge-Kutta-Chebyshev Methods

NASA Astrophysics Data System (ADS)

O'Sullivan, Stephen

2017-05-01

The second-order extended stability Factorized Runge-Kutta-Chebyshev (FRKC2) explicit schemes for the integration of large systems of PDEs with diffusive terms are presented. The schemes are simple to implement through ordered sequences of forward Euler steps with complex stepsizes, and easily parallelised for large scale problems on distributed architectures. Preserving 7 digits for accuracy at 16 digit precision, the schemes are theoretically capable of maintaining internal stability for acceleration factors in excess of 6000 with respect to standard explicit Runge-Kutta methods. The extent of the stability domain is approximately the same as that of RKC schemes, and a third longer than in the case of RKL2 schemes. Extension of FRKC methods to fourth-order, by both complex splitting and Butcher composition techniques, is also discussed. A publicly available implementation of FRKC2 schemes may be obtained from maths.dit.ie/frkc

Assessment of chemical exchange in tryptophan-albumin solution through (19)F multicomponent transverse relaxation dispersion analysis.

PubMed

Lin, Ping-Chang

2015-06-01

A number of NMR methods possess the capability of probing chemical exchange dynamics in solution. However, certain drawbacks limit the applications of these NMR approaches, particularly, to a complex system. Here, we propose a procedure that integrates the regularized nonnegative least squares (NNLS) analysis of multiexponential T2 relaxation into Carr-Purcell-Meiboom-Gill (CPMG) relaxation dispersion experiments to probe chemical exchange in a multicompartmental system. The proposed procedure was validated through analysis of (19)F T2 relaxation data of 6-fluoro-DL-tryptophan in a two-compartment solution with and without bovine serum albumin. Given the regularized NNLS analysis of a T2 relaxation curve acquired, for example, at the CPMG frequency υ CPMG  = 125, the nature of two distinct peaks in the associated T2 distribution spectrum indicated 6-fluoro-DL-tryptophan either retaining the free state, with geometric mean */multiplicative standard deviation (MSD) = 1851.2 ms */1.51, or undergoing free/albumin-bound interconversion, with geometric mean */MSD = 236.8 ms */1.54, in the two-compartment system. Quantities of the individual tryptophan species were accurately reflected by the associated T2 peak areas, with an interconversion state-to-free state ratio of 0.45 ± 0.11. Furthermore, the CPMG relaxation dispersion analysis estimated the exchange rate between the free and albumin-bound states in this fluorinated tryptophan analog and the corresponding dissociation constant of the fluorinated tryptophan-albumin complex in the chemical-exchanging, two-compartment system.

Strain-enhanced stress relaxation impacts nonlinear elasticity in collagen gels

PubMed Central

Nam, Sungmin; Hu, Kenneth H.; Chaudhuri, Ovijit

2016-01-01

The extracellular matrix (ECM) is a complex assembly of structural proteins that provides physical support and biochemical signaling to cells in tissues. The mechanical properties of the ECM have been found to play a key role in regulating cell behaviors such as differentiation and malignancy. Gels formed from ECM protein biopolymers such as collagen or fibrin are commonly used for 3D cell culture models of tissue. One of the most striking features of these gels is that they exhibit nonlinear elasticity, undergoing strain stiffening. However, these gels are also viscoelastic and exhibit stress relaxation, with the resistance of the gel to a deformation relaxing over time. Recent studies have suggested that cells sense and respond to both nonlinear elasticity and viscoelasticity of ECM, yet little is known about the connection between nonlinear elasticity and viscoelasticity. Here, we report that, as strain is increased, not only do biopolymer gels stiffen but they also exhibit faster stress relaxation, reducing the timescale over which elastic energy is dissipated. This effect is not universal to all biological gels and is mediated through weak cross-links. Mechanistically, computational modeling and atomic force microscopy (AFM) indicate that strain-enhanced stress relaxation of collagen gels arises from force-dependent unbinding of weak bonds between collagen fibers. The broader effect of strain-enhanced stress relaxation is to rapidly diminish strain stiffening over time. These results reveal the interplay between nonlinear elasticity and viscoelasticity in collagen gels, and highlight the complexity of the ECM mechanics that are likely sensed through cellular mechanotransduction. PMID:27140623

Effect of asynchrony on numerical simulations of fluid flow phenomena

NASA Astrophysics Data System (ADS)

Konduri, Aditya; Mahoney, Bryan; Donzis, Diego

2015-11-01

Designing scalable CFD codes on massively parallel computers is a challenge. This is mainly due to the large number of communications between processing elements (PEs) and their synchronization, leading to idling of PEs. Indeed, communication will likely be the bottleneck in the scalability of codes on Exascale machines. Our recent work on asynchronous computing for PDEs based on finite-differences has shown that it is possible to relax synchronization between PEs at a mathematical level. Computations then proceed regardless of the status of communication, reducing the idle time of PEs and improving the scalability. However, accuracy of the schemes is greatly affected. We have proposed asynchrony-tolerant (AT) schemes to address this issue. In this work, we study the effect of asynchrony on the solution of fluid flow problems using standard and AT schemes. We show that asynchrony creates additional scales with low energy content. The specific wavenumbers affected can be shown to be due to two distinct effects: the randomness in the arrival of messages and the corresponding switching between schemes. Understanding these errors allow us to effectively control them, rendering the method's feasibility in solving turbulent flows at realistic conditions on future computing systems.

Lanthanide chelates of (bis)-hydroxymethyl-substituted DTTA with potential application as contrast agents in magnetic resonance imaging.

PubMed

Silvério, Sara; Torres, Susana; Martins, André F; Martins, José A; André, João P; Helm, Lothar; Prata, M Isabel M; Santos, Ana C; Geraldes, Carlos F G C

2009-06-28

A novel bis-hydroxymethyl-substituted DTTA chelator N'-Bz-C(4,4')-(CH(2)OH)(2)-DTTA () and its DTPA analogue C(4,4')-(CH(2)OH)(2)-DTPA () were synthesized and characterized. A variable-temperature (1)H NMR spectroscopy study of the solution dynamics of their diamagnetic (La) and paramagnetic (Sm, Eu) Ln(3+) complexes showed them to be rigid when compared with analogous Ln(3+)-DTTA and Ln(3+)-DTPA complexes, as a result of their C(4,4')-(CH(2)OH)(2) ligand backbone substitution. The parameters that govern the water (1)H relaxivity of the [Gd()(H(2)O)(2)](-) and [Gd()(H(2)O)](2-) complexes were obtained by (17)O and (1)H NMR relaxometry. While the relaxometric behaviour of the [Gd()(H(2)O)](2-) complex is very similar to the parent [Gd(DTPA)(H(2)O)](2-) system, the [Gd()(H(2)O)(2)](-) complex displays higher relaxivity, due to the presence of two inner sphere water molecules and an accelerated, near optimal water exchange rate. The [Gd()(H(2)O)(2)](-) complex interacts weakly with human serum albumin (HSA), and its fully bound relaxivity is limited by slow water exchange, as monitored by (1)H NMR relaxometry. This complex interacts weakly with phosphate, but does not form ternary complexes with bidentate bicarbonate and l-lactate anions, indicating that the two inner-sphere water molecules of the [Gd()(H(2)O)(2)](-) complex are not located in adjacent positions in the coordination sphere of the Gd(3+) ion. The transmetallation reaction rate of [Gd()(H(2)O)(2)](-) with Zn(2+) in phosphate buffer solution (pH 7.0) was measured to be similar to that of the backbone unsubstituted [Gd(DTTA-Me)(H(2)O)(2)](-), but twice faster than for [Gd(DTPA-BMA)(H(2)O)]. The in vivo biodistribution studies of the (153)Sm(3+)-labelled ligand () in Wistar rats reveal slow blood elimination and short term fixation in various organs, indicating some dissociation. The bis-hydroxymethyl-substituted DTTA skeleton can be seen as a new lead for the synthesis of high relaxivity contrast agents, although its low thermodynamic and kinetic stability will limit its use to in vitro and animal studies.

Dielectric relaxation and hydrogen bonding interaction in xylitol-water mixtures using time domain reflectometry

NASA Astrophysics Data System (ADS)

Rander, D. N.; Joshi, Y. S.; Kanse, K. S.; Kumbharkhane, A. C.

2016-01-01

The measurements of complex dielectric permittivity of xylitol-water mixtures have been carried out in the frequency range of 10 MHz-30 GHz using a time domain reflectometry technique. Measurements have been done at six temperatures from 0 to 25 °C and at different weight fractions of xylitol (0 < W X ≤ 0.7) in water. There are different models to explain the dielectric relaxation behaviour of binary mixtures, such as Debye, Cole-Cole or Cole-Davidson model. We have observed that the dielectric relaxation behaviour of binary mixtures of xylitol-water can be well described by Cole-Davidson model having an asymmetric distribution of relaxation times. The dielectric parameters such as static dielectric constant and relaxation time for the mixtures have been evaluated. The molecular interaction between xylitol and water molecules is discussed using the Kirkwood correlation factor ( g eff ) and thermodynamic parameter.

Internal friction and mode relaxation in a simple chain model.

PubMed

Fugmann, S; Sokolov, I M

2009-12-21

We consider the equilibrium relaxation properties of the end-to-end distance and of the principal components in a one-dimensional polymer chain model with nonlinear interaction between the beads. While for the single-well potentials these properties are similar to the ones of a Rouse chain, for the double-well interaction potentials, modeling internal friction, they differ vastly from the ones of the harmonic chain at intermediate times and intermediate temperatures. This minimal description within a one-dimensional model mimics the relaxation properties found in much more complex polymer systems. Thus, the relaxation time of the end-to-end distance may grow by orders of magnitude at intermediate temperatures. The principal components (whose directions are shown to coincide with the normal modes of the harmonic chain, whatever interaction potential is assumed) not only display larger relaxation times but also subdiffusive scaling.

Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models.

PubMed

Zimmermann, Nils E R; Hannah, Daniel C; Rong, Ziqin; Liu, Miao; Ceder, Gerbrand; Haranczyk, Maciej; Persson, Kristin A

2018-02-01

We report on a scheme for estimating intercalant jump-diffusion barriers that are typically obtained from demanding density functional theory-nudged elastic band calculations. The key idea is to relax a chain of states in the field of the electrostatic potential that is averaged over a spherical volume using different finite-size ion models. For magnesium migrating in typical intercalation materials such as transition-metal oxides, we find that the optimal model is a relatively large shell. This data-driven result parallels typical assumptions made in models based on Onsager's reaction field theory to quantitatively estimate electrostatic solvent effects. Because of its efficiency, our potential of electrostatics-finite ion size (PfEFIS) barrier estimation scheme will enable rapid identification of materials with good ionic mobility.

High order ADER schemes for a unified first order hyperbolic formulation of continuum mechanics: Viscous heat-conducting fluids and elastic solids

NASA Astrophysics Data System (ADS)

Dumbser, Michael; Peshkov, Ilya; Romenski, Evgeniy; Zanotti, Olindo

2016-06-01

This paper is concerned with the numerical solution of the unified first order hyperbolic formulation of continuum mechanics recently proposed by Peshkov and Romenski [110], further denoted as HPR model. In that framework, the viscous stresses are computed from the so-called distortion tensor A, which is one of the primary state variables in the proposed first order system. A very important key feature of the HPR model is its ability to describe at the same time the behavior of inviscid and viscous compressible Newtonian and non-Newtonian fluids with heat conduction, as well as the behavior of elastic and visco-plastic solids. Actually, the model treats viscous and inviscid fluids as generalized visco-plastic solids. This is achieved via a stiff source term that accounts for strain relaxation in the evolution equations of A. Also heat conduction is included via a first order hyperbolic system for the thermal impulse, from which the heat flux is computed. The governing PDE system is hyperbolic and fully consistent with the first and the second principle of thermodynamics. It is also fundamentally different from first order Maxwell-Cattaneo-type relaxation models based on extended irreversible thermodynamics. The HPR model represents therefore a novel and unified description of continuum mechanics, which applies at the same time to fluid mechanics and solid mechanics. In this paper, the direct connection between the HPR model and the classical hyperbolic-parabolic Navier-Stokes-Fourier theory is established for the first time via a formal asymptotic analysis in the stiff relaxation limit. From a numerical point of view, the governing partial differential equations are very challenging, since they form a large nonlinear hyperbolic PDE system that includes stiff source terms and non-conservative products. We apply the successful family of one-step ADER-WENO finite volume (FV) and ADER discontinuous Galerkin (DG) finite element schemes to the HPR model in the stiff relaxation limit, and compare the numerical results with exact or numerical reference solutions obtained for the Euler and Navier-Stokes equations. Numerical convergence results are also provided. To show the universality of the HPR model, the paper is rounded-off with an application to wave propagation in elastic solids, for which one only needs to switch off the strain relaxation source term in the governing PDE system. We provide various examples showing that for the purpose of flow visualization, the distortion tensor A seems to be particularly useful.

Statistical Field Estimation for Complex Coastal Regions and Archipelagos (PREPRINT)

DTIC Science & Technology

2011-04-09

and study the computational properties of these schemes. Specifically, we extend a multiscale Objective Analysis (OA) approach to complex coastal...computational properties of these schemes. Specifically, we extend a multiscale Objective Analysis (OA) approach to complex coastal regions and... multiscale free-surface code builds on the primitive-equation model of the Harvard Ocean Predic- tion System (HOPS, Haley et al. (2009)). Additionally

Nanoparticles in magnetic resonance imaging: from simple to dual contrast agents

PubMed Central

Estelrich, Joan; Sánchez-Martín, María Jesús; Busquets, Maria Antònia

2015-01-01

Magnetic resonance imaging (MRI) has become one of the most widely used and powerful tools for noninvasive clinical diagnosis owing to its high degree of soft tissue contrast, spatial resolution, and depth of penetration. MRI signal intensity is related to the relaxation times (T1, spin–lattice relaxation and T2, spin–spin relaxation) of in vivo water protons. To increase contrast, various inorganic nanoparticles and complexes (the so-called contrast agents) are administered prior to the scanning. Shortening T1 and T2 increases the corresponding relaxation rates, 1/T1 and 1/T2, producing hyperintense and hypointense signals respectively in shorter times. Moreover, the signal-to-noise ratio can be improved with the acquisition of a large number of measurements. The contrast agents used are generally based on either iron oxide nanoparticles or ferrites, providing negative contrast in T2-weighted images; or complexes of lanthanide metals (mostly containing gadolinium ions), providing positive contrast in T1-weighted images. Recently, lanthanide complexes have been immobilized in nanostructured materials in order to develop a new class of contrast agents with functions including blood-pool and organ (or tumor) targeting. Meanwhile, to overcome the limitations of individual imaging modalities, multimodal imaging techniques have been developed. An important challenge is to design all-in-one contrast agents that can be detected by multimodal techniques. Magnetoliposomes are efficient multimodal contrast agents. They can simultaneously bear both kinds of contrast and can, furthermore, incorporate targeting ligands and chains of polyethylene glycol to enhance the accumulation of nanoparticles at the site of interest and the bioavailability, respectively. Here, we review the most important characteristics of the nanoparticles or complexes used as MRI contrast agents. PMID:25834422

Low- and high-order accurate boundary conditions: From Stokes to Darcy porous flow modeled with standard and improved Brinkman lattice Boltzmann schemes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Silva, Goncalo, E-mail: goncalo.nuno.silva@gmail.com; Talon, Laurent, E-mail: talon@fast.u-psud.fr; Ginzburg, Irina, E-mail: irina.ginzburg@irstea.fr

The present contribution focuses on the accuracy of reflection-type boundary conditions in the Stokes–Brinkman–Darcy modeling of porous flows solved with the lattice Boltzmann method (LBM), which we operate with the two-relaxation-time (TRT) collision and the Brinkman-force based scheme (BF), called BF-TRT scheme. In parallel, we compare it with the Stokes–Brinkman–Darcy linear finite element method (FEM) where the Dirichlet boundary conditions are enforced on grid vertices. In bulk, both BF-TRT and FEM share the same defect: in their discretization a correction to the modeled Brinkman equation appears, given by the discrete Laplacian of the velocity-proportional resistance force. This correction modifies themore » effective Brinkman viscosity, playing a crucial role in the triggering of spurious oscillations in the bulk solution. While the exact form of this defect is available in lattice-aligned, straight or diagonal, flows; in arbitrary flow/lattice orientations its approximation is constructed. At boundaries, we verify that such a Brinkman viscosity correction has an even more harmful impact. Already at the first order, it shifts the location of the no-slip wall condition supported by traditional LBM boundary schemes, such as the bounce-back rule. For that reason, this work develops a new class of boundary schemes to prescribe the Dirichlet velocity condition at an arbitrary wall/boundary-node distance and that supports a higher order accuracy in the accommodation of the TRT-Brinkman solutions. For their modeling, we consider the standard BF scheme and its improved version, called IBF; this latter is generalized in this work to suppress or to reduce the viscosity correction in arbitrarily oriented flows. Our framework extends the one- and two-point families of linear and parabolic link-wise boundary schemes, respectively called B-LI and B-MLI, which avoid the interference of the Brinkman viscosity correction in their closure relations. The performance of LBM and FEM is thoroughly evaluated in three benchmark tests, which are run throughout three distinctive permeability regimes. The first configuration is a horizontal porous channel, studied with a symbolic approach, where we construct the exact solutions of FEM and BF/IBF with different boundary schemes. The second problem refers to an inclined porous channel flow, which brings in as new challenge the formation of spurious boundary layers in LBM; that is, numerical artefacts that arise due to a deficient accommodation of the bulk solution by the low-accurate boundary scheme. The third problem considers a porous flow past a periodic square array of solid cylinders, which intensifies the previous two tests with the simulation of a more complex flow pattern. The ensemble of numerical tests provides guidelines on the effect of grid resolution and the TRT free collision parameter over the accuracy and the quality of the velocity field, spanning from Stokes to Darcy permeability regimes. It is shown that, with the use of the high-order accurate boundary schemes, the simple, uniform-mesh-based TRT-LBM formulation can even surpass the accuracy of FEM employing hardworking body-fitted meshes.« less

Low- and high-order accurate boundary conditions: From Stokes to Darcy porous flow modeled with standard and improved Brinkman lattice Boltzmann schemes

NASA Astrophysics Data System (ADS)

Silva, Goncalo; Talon, Laurent; Ginzburg, Irina

2017-04-01

The present contribution focuses on the accuracy of reflection-type boundary conditions in the Stokes-Brinkman-Darcy modeling of porous flows solved with the lattice Boltzmann method (LBM), which we operate with the two-relaxation-time (TRT) collision and the Brinkman-force based scheme (BF), called BF-TRT scheme. In parallel, we compare it with the Stokes-Brinkman-Darcy linear finite element method (FEM) where the Dirichlet boundary conditions are enforced on grid vertices. In bulk, both BF-TRT and FEM share the same defect: in their discretization a correction to the modeled Brinkman equation appears, given by the discrete Laplacian of the velocity-proportional resistance force. This correction modifies the effective Brinkman viscosity, playing a crucial role in the triggering of spurious oscillations in the bulk solution. While the exact form of this defect is available in lattice-aligned, straight or diagonal, flows; in arbitrary flow/lattice orientations its approximation is constructed. At boundaries, we verify that such a Brinkman viscosity correction has an even more harmful impact. Already at the first order, it shifts the location of the no-slip wall condition supported by traditional LBM boundary schemes, such as the bounce-back rule. For that reason, this work develops a new class of boundary schemes to prescribe the Dirichlet velocity condition at an arbitrary wall/boundary-node distance and that supports a higher order accuracy in the accommodation of the TRT-Brinkman solutions. For their modeling, we consider the standard BF scheme and its improved version, called IBF; this latter is generalized in this work to suppress or to reduce the viscosity correction in arbitrarily oriented flows. Our framework extends the one- and two-point families of linear and parabolic link-wise boundary schemes, respectively called B-LI and B-MLI, which avoid the interference of the Brinkman viscosity correction in their closure relations. The performance of LBM and FEM is thoroughly evaluated in three benchmark tests, which are run throughout three distinctive permeability regimes. The first configuration is a horizontal porous channel, studied with a symbolic approach, where we construct the exact solutions of FEM and BF/IBF with different boundary schemes. The second problem refers to an inclined porous channel flow, which brings in as new challenge the formation of spurious boundary layers in LBM; that is, numerical artefacts that arise due to a deficient accommodation of the bulk solution by the low-accurate boundary scheme. The third problem considers a porous flow past a periodic square array of solid cylinders, which intensifies the previous two tests with the simulation of a more complex flow pattern. The ensemble of numerical tests provides guidelines on the effect of grid resolution and the TRT free collision parameter over the accuracy and the quality of the velocity field, spanning from Stokes to Darcy permeability regimes. It is shown that, with the use of the high-order accurate boundary schemes, the simple, uniform-mesh-based TRT-LBM formulation can even surpass the accuracy of FEM employing hardworking body-fitted meshes.

A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Raupach, Marc; Tonner, Ralf, E-mail: tonner@chemie.uni-marburg.de

The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the bonding energy between two fragments (e.g., the adsorption energy of a molecule on a surface) into several well-defined terms: preparation, electrostatic, Pauli repulsion, and orbital relaxation energies. This is complemented by consideration of dispersion interactions via a pairwise scheme. One major extension toward a previous implementation [Philipsen and Baerends, J. Phys. Chem. B 110, 12470 (2006)] lies in the separate discussion of electrostatic and Pauli and the additionmore » of a dispersion term. The pEDA presented here for an implementation based on atomic orbitals can handle restricted and unrestricted fragments for 0D to 3D systems considering periodic boundary conditions with and without the determination of fragment occupations. For the latter case, reciprocal space sampling is enabled. The new method gives comparable results to established schemes for molecular systems and shows good convergence with respect to the basis set (TZ2P), the integration accuracy, and k-space sampling. Four typical bonding scenarios for surface-adsorbate complexes were chosen to highlight the performance of the method representing insulating (CO on MgO(001)), metallic (H{sub 2} on M(001), M = Pd, Cu), and semiconducting (CO and C{sub 2}H{sub 2} on Si(001)) substrates. These examples cover diverse substrates as well as bonding scenarios ranging from weakly interacting to covalent (shared electron and donor acceptor) bonding. The results presented lend confidence that the pEDA will be a powerful tool for the analysis of surface-adsorbate bonding in the future, enabling the transfer of concepts like ionic and covalent bonding, donor-acceptor interaction, steric repulsion, and others to extended systems.« less

Distinctive viscoelastic and viscoplastic nanomechanics of ionically cross-linked polyelectrolyte complexes under intermittent relaxation and creep

NASA Astrophysics Data System (ADS)

Han, Biao; Ma, Tianzhu; Lee, Daeyeon; Shenoy, Vivek; Han, Lin

This study aims to reveal unique nanoscale viscoelastic and viscoplastic properties of ionically linked polyelectrolyte networks. Layer-by-layer PAH/PAA complexes were tested by four continuous loading cycles in aqueous solutions. In each cycle, AFM-nanoindentation via a microspherical tip (R =5 μm) was applied up to 1 μN force, followed by a 30-60 sec hold at either a constant indentation depth to measure relaxation, or a constant force to measure creep. At a highly cross-linked, net neutral state (0.01M, pH 5.5), instantaneous modulus increased by 2.7-fold from first to last cycle, while the degree of relaxation (>95%) remain consistent. These results indicate repeated loading increases local cross-link density, while relaxation is consistently dominated by cross-link breaking and re-formation. In contrast, under creep, modulus increased by a similar 3.5-fold, and degree of creep is significantly attenuated from ~50% to 45% from first to last cycle. Results from creep suggest constant viscous flow of polymer chains in the absence of permanent anchorage. As a result, an irreversible deformation (~370nm) was observed after multiple creep cycles, suggesting the presence of viscoplasticity.

Short relaxation times but long transient times in both simple and complex reaction networks

PubMed Central

Henry, Adrien; Martin, Olivier C.

2016-01-01

When relaxation towards an equilibrium or steady state is exponential at large times, one usually considers that the associated relaxation time τ, i.e. the inverse of the decay rate, is the longest characteristic time in the system. However, that need not be true, other times such as the lifetime of an infinitesimal perturbation can be much longer. In the present work, we demonstrate that this paradoxical property can arise even in quite simple systems such as a linear chain of reactions obeying mass action (MA) kinetics. By mathematical analysis of simple reaction networks, we pin-point the reason why the standard relaxation time does not provide relevant information on the potentially long transient times of typical infinitesimal perturbations. Overall, we consider four characteristic times and study their behaviour in both simple linear chains and in more complex reaction networks taken from the publicly available database ‘Biomodels’. In all these systems, whether involving MA rates, Michaelis–Menten reversible kinetics, or phenomenological laws for reaction rates, we find that the characteristic times corresponding to lifetimes of tracers and of concentration perturbations can be significantly longer than τ. PMID:27411726

Dielectric response and transport properties of alkylammonium formate ionic liquids

NASA Astrophysics Data System (ADS)

Nazet, Andreas; Buchner, Richard

2018-05-01

Dielectric relaxation spectra of three members of the alkylammonium formate family of protic ionic liquids (PILs), namely, ethylammonium formate (EAF), n-butylammonium formate (BuAF), and n-pentylammonium formate (PeAF), as well as the pseudo-PIL triethylamine + formic acid (molar ratio 1:2; TEAF) have been studied over a wide frequency (50 MHz to 89 GHz) and temperature range (5-65 °C), complemented by measurements of their density, viscosity, and conductivity. It turned out that the dominating relaxation of EAF, BuAF, and PeAF arises from both cation and anion reorientations which are synchronized in their dynamics due to hydrogen bonding. Amplitudes and relaxation times of this mode reflect the—compared to nitrate—different nature of H bonding between the formate anion and ethylammonium cation, as well as increasing segregation of the PIL structure into polar and non-polar domains. The TEAF data suggest that its dominating relaxation is due to the rotation of the complex triethylamineṡ(formic acid)2 in which no significant proton transfer to an ion pair occurred. Weak dissociation of this complex into ions was postulated to account for the high conductivity of TEAF.

Bayesian inference of spectral induced polarization parameters for laboratory complex resistivity measurements of rocks and soils

NASA Astrophysics Data System (ADS)

Bérubé, Charles L.; Chouteau, Michel; Shamsipour, Pejman; Enkin, Randolph J.; Olivo, Gema R.

2017-08-01

Spectral induced polarization (SIP) measurements are now widely used to infer mineralogical or hydrogeological properties from the low-frequency electrical properties of the subsurface in both mineral exploration and environmental sciences. We present an open-source program that performs fast multi-model inversion of laboratory complex resistivity measurements using Markov-chain Monte Carlo simulation. Using this stochastic method, SIP parameters and their uncertainties may be obtained from the Cole-Cole and Dias models, or from the Debye and Warburg decomposition approaches. The program is tested on synthetic and laboratory data to show that the posterior distribution of a multiple Cole-Cole model is multimodal in particular cases. The Warburg and Debye decomposition approaches yield unique solutions in all cases. It is shown that an adaptive Metropolis algorithm performs faster and is less dependent on the initial parameter values than the Metropolis-Hastings step method when inverting SIP data through the decomposition schemes. There are no advantages in using an adaptive step method for well-defined Cole-Cole inversion. Finally, the influence of measurement noise on the recovered relaxation time distribution is explored. We provide the geophysics community with a open-source platform that can serve as a base for further developments in stochastic SIP data inversion and that may be used to perform parameter analysis with various SIP models.

a Cell Vertex Algorithm for the Incompressible Navier-Stokes Equations on Non-Orthogonal Grids

NASA Astrophysics Data System (ADS)

Jessee, J. P.; Fiveland, W. A.

1996-08-01

The steady, incompressible Navier-Stokes (N-S) equations are discretized using a cell vertex, finite volume method. Quadrilateral and hexahedral meshes are used to represent two- and three-dimensional geometries respectively. The dependent variables include the Cartesian components of velocity and pressure. Advective fluxes are calculated using bounded, high-resolution schemes with a deferred correction procedure to maintain a compact stencil. This treatment insures bounded, non-oscillatory solutions while maintaining low numerical diffusion. The mass and momentum equations are solved with the projection method on a non-staggered grid. The coupling of the pressure and velocity fields is achieved using the Rhie and Chow interpolation scheme modified to provide solutions independent of time steps or relaxation factors. An algebraic multigrid solver is used for the solution of the implicit, linearized equations.A number of test cases are anlaysed and presented. The standard benchmark cases include a lid-driven cavity, flow through a gradual expansion and laminar flow in a three-dimensional curved duct. Predictions are compared with data, results of other workers and with predictions from a structured, cell-centred, control volume algorithm whenever applicable. Sensitivity of results to the advection differencing scheme is investigated by applying a number of higher-order flux limiters: the MINMOD, MUSCL, OSHER, CLAM and SMART schemes. As expected, studies indicate that higher-order schemes largely mitigate the diffusion effects of first-order schemes but also shown no clear preference among the higher-order schemes themselves with respect to accuracy. The effect of the deferred correction procedure on global convergence is discussed.

Bayesian Modeling of NMR Data: Quantifying Longitudinal Relaxation in Vivo, and in Vitro with a Tissue-Water-Relaxation Mimic (Crosslinked Bovine Serum Albumin).

PubMed

Meinerz, Kelsey; Beeman, Scott C; Duan, Chong; Bretthorst, G Larry; Garbow, Joel R; Ackerman, Joseph J H

2018-01-01

Recently, a number of MRI protocols have been reported that seek to exploit the effect of dissolved oxygen (O 2 , paramagnetic) on the longitudinal 1 H relaxation of tissue water, thus providing image contrast related to tissue oxygen content. However, tissue water relaxation is dependent on a number of mechanisms, and this raises the issue of how best to model the relaxation data. This problem, the model selection problem, occurs in many branches of science and is optimally addressed by Bayesian probability theory. High signal-to-noise, densely sampled, longitudinal 1 H relaxation data were acquired from rat brain in vivo and from a cross-linked bovine serum albumin (xBSA) phantom, a sample that recapitulates the relaxation characteristics of tissue water in vivo . Bayesian-based model selection was applied to a cohort of five competing relaxation models: (i) monoexponential, (ii) stretched-exponential, (iii) biexponential, (iv) Gaussian (normal) R 1 -distribution, and (v) gamma R 1 -distribution. Bayesian joint analysis of multiple replicate datasets revealed that water relaxation of both the xBSA phantom and in vivo rat brain was best described by a biexponential model, while xBSA relaxation datasets truncated to remove evidence of the fast relaxation component were best modeled as a stretched exponential. In all cases, estimated model parameters were compared to the commonly used monoexponential model. Reducing the sampling density of the relaxation data and adding Gaussian-distributed noise served to simulate cases in which the data are acquisition-time or signal-to-noise restricted, respectively. As expected, reducing either the number of data points or the signal-to-noise increases the uncertainty in estimated parameters and, ultimately, reduces support for more complex relaxation models.

NASA-Ames three-dimensional potential flow analysis system (POTFAN) equation solver code (SOLN) version 1

NASA Technical Reports Server (NTRS)

Davis, J. E.; Bonnett, W. S.; Medan, R. T.

1976-01-01

A computer program known as SOLN was developed as an independent segment of the NASA-Ames three-dimensional potential flow analysis systems of linear algebraic equations. Methods used include: LU decomposition, Householder's method, a partitioning scheme, and a block successive relaxation method. Due to the independent modular nature of the program, it may be used by itself and not necessarily in conjunction with other segments of the POTFAN system.

Cryogenics free production of hyperpolarized 129Xe and 83Kr for biomedical MRI applications

NASA Astrophysics Data System (ADS)

Hughes-Riley, Theodore; Six, Joseph S.; Lilburn, David M. L.; Stupic, Karl F.; Dorkes, Alan C.; Shaw, Dominick E.; Pavlovskaya, Galina E.; Meersmann, Thomas

2013-12-01

As an alternative to cryogenic gas handling, hyperpolarized (hp) gas mixtures were extracted directly from the spin exchange optical pumping (SEOP) process through expansion followed by compression to ambient pressure for biomedical MRI applications. The omission of cryogenic gas separation generally requires the usage of high xenon or krypton concentrations at low SEOP gas pressures to generate hp 129Xe or hp 83Kr with sufficient MR signal intensity for imaging applications. Two different extraction schemes for the hp gasses were explored with focus on the preservation of the nuclear spin polarization. It was found that an extraction scheme based on an inflatable, pressure controlled balloon is sufficient for hp 129Xe handling, while 83Kr can efficiently be extracted through a single cycle piston pump. The extraction methods were tested for ex vivo MRI applications with excised rat lungs. Precise mixing of the hp gases with oxygen, which may be of interest for potential in vivo applications, was accomplished during the extraction process using a piston pump. The 83Kr bulk gas phase T1 relaxation in the mixtures containing more than approximately 1% O2 was found to be slower than that of 129Xe in corresponding mixtures. The experimental setup also facilitated 129Xe T1 relaxation measurements as a function of O2 concentration within excised lungs.

Cryogenics free production of hyperpolarized 129Xe and 83Kr for biomedical MRI applications☆

PubMed Central

Hughes-Riley, Theodore; Six, Joseph S.; Lilburn, David M.L.; Stupic, Karl F.; Dorkes, Alan C.; Shaw, Dominick E.; Pavlovskaya, Galina E.; Meersmann, Thomas

2013-01-01

As an alternative to cryogenic gas handling, hyperpolarized (hp) gas mixtures were extracted directly from the spin exchange optical pumping (SEOP) process through expansion followed by compression to ambient pressure for biomedical MRI applications. The omission of cryogenic gas separation generally requires the usage of high xenon or krypton concentrations at low SEOP gas pressures to generate hp 129Xe or hp 83Kr with sufficient MR signal intensity for imaging applications. Two different extraction schemes for the hp gasses were explored with focus on the preservation of the nuclear spin polarization. It was found that an extraction scheme based on an inflatable, pressure controlled balloon is sufficient for hp 129Xe handling, while 83Kr can efficiently be extracted through a single cycle piston pump. The extraction methods were tested for ex vivo MRI applications with excised rat lungs. Precise mixing of the hp gases with oxygen, which may be of interest for potential in vivo applications, was accomplished during the extraction process using a piston pump. The 83Kr bulk gas phase T1 relaxation in the mixtures containing more than approximately 1% O2 was found to be slower than that of 129Xe in corresponding mixtures. The experimental setup also facilitated 129Xe T1 relaxation measurements as a function of O2 concentration within excised lungs. PMID:24135800

Cryogenics free production of hyperpolarized 129Xe and 83Kr for biomedical MRI applications.

PubMed

Hughes-Riley, Theodore; Six, Joseph S; Lilburn, David M L; Stupic, Karl F; Dorkes, Alan C; Shaw, Dominick E; Pavlovskaya, Galina E; Meersmann, Thomas

2013-12-01

As an alternative to cryogenic gas handling, hyperpolarized (hp) gas mixtures were extracted directly from the spin exchange optical pumping (SEOP) process through expansion followed by compression to ambient pressure for biomedical MRI applications. The omission of cryogenic gas separation generally requires the usage of high xenon or krypton concentrations at low SEOP gas pressures to generate hp (129)Xe or hp (83)Kr with sufficient MR signal intensity for imaging applications. Two different extraction schemes for the hp gasses were explored with focus on the preservation of the nuclear spin polarization. It was found that an extraction scheme based on an inflatable, pressure controlled balloon is sufficient for hp (129)Xe handling, while (83)Kr can efficiently be extracted through a single cycle piston pump. The extraction methods were tested for ex vivo MRI applications with excised rat lungs. Precise mixing of the hp gases with oxygen, which may be of interest for potential in vivo applications, was accomplished during the extraction process using a piston pump. The (83)Kr bulk gas phase T1 relaxation in the mixtures containing more than approximately 1% O2 was found to be slower than that of (129)Xe in corresponding mixtures. The experimental setup also facilitated (129)Xe T1 relaxation measurements as a function of O2 concentration within excised lungs. Copyright © 2013 The Authors. Published by Elsevier Inc. All rights reserved.

Demonstration of Effects on Tropical Cyclone Forecasts with a High Resolution Global Model from Variation in Cumulus Convection Parameterization

NASA Technical Reports Server (NTRS)

Miller, Timothy L.; Robertson, Franklin R.; Cohen, Charles; Mackaro, Jessica

2009-01-01

The Goddard Earth Observing System Model, Version 5 (GEOS-5) is a system of models that have been developed at Goddard Space Flight Center to support NASA's earth science research in data analysis, observing system modeling and design, climate and weather prediction, and basic research. The work presented used GEOS-5 with 0.25o horizontal resolution and 72 vertical levels (up to 0.01 hP) resolving both the troposphere and stratosphere, with closer packing of the levels close to the surface. The model includes explicit (grid-scale) moist physics, as well as convective parameterization schemes. Results will be presented that will demonstrate strong dependence in the results of modeling of a strong hurricane on the type of convective parameterization scheme used. The previous standard (default) option in the model was the Relaxed Arakawa-Schubert (RAS) scheme, which uses a quasi-equilibrium closure. In the cases shown, this scheme does not permit the efficient development of a strong storm in comparison with observations. When this scheme is replaced by a modified version of the Kain-Fritsch scheme, which was originally developed for use on grids with intervals of order 25 km such as the present one, the storm is able to develop to a much greater extent, closer to that of reality. Details of the two cases will be shown in order to elucidate the differences in the two modeled storms.

A joint precoding scheme for indoor downlink multi-user MIMO VLC systems

NASA Astrophysics Data System (ADS)

Zhao, Qiong; Fan, Yangyu; Kang, Bochao

2017-11-01

In this study, we aim to improve the system performance and reduce the implementation complexity of precoding scheme for visible light communication (VLC) systems. By incorporating the power-method algorithm and the block diagonalization (BD) algorithm, we propose a joint precoding scheme for indoor downlink multi-user multi-input-multi-output (MU-MIMO) VLC systems. In this scheme, we apply the BD algorithm to eliminate the co-channel interference (CCI) among users firstly. Secondly, the power-method algorithm is used to search the precoding weight for each user based on the optimal criterion of signal to interference plus noise ratio (SINR) maximization. Finally, the optical power restrictions of VLC systems are taken into account to constrain the precoding weight matrix. Comprehensive computer simulations in two scenarios indicate that the proposed scheme always has better bit error rate (BER) performance and lower computation complexity than that of the traditional scheme.

Implementation of a Cross-Layer Sensing Medium-Access Control Scheme.

PubMed

Su, Yishan; Fu, Xiaomei; Han, Guangyao; Xu, Naishen; Jin, Zhigang

2017-04-10

In this paper, compressed sensing (CS) theory is utilized in a medium-access control (MAC) scheme for wireless sensor networks (WSNs). We propose a new, cross-layer compressed sensing medium-access control (CL CS-MAC) scheme, combining the physical layer and data link layer, where the wireless transmission in physical layer is considered as a compress process of requested packets in a data link layer according to compressed sensing (CS) theory. We first introduced using compressive complex requests to identify the exact active sensor nodes, which makes the scheme more efficient. Moreover, because the reconstruction process is executed in a complex field of a physical layer, where no bit and frame synchronizations are needed, the asynchronous and random requests scheme can be implemented without synchronization payload. We set up a testbed based on software-defined radio (SDR) to implement the proposed CL CS-MAC scheme practically and to demonstrate the validation. For large-scale WSNs, the simulation results show that the proposed CL CS-MAC scheme provides higher throughput and robustness than the carrier sense multiple access (CSMA) and compressed sensing medium-access control (CS-MAC) schemes.

Nuclear magnetic resonance studies of formyltetrahydrofolate synthetase interactions with formate and methylammonium ion.

PubMed

Wendland, M F; Stevens, T H; Buttlaire, D H; Everett, G W; Himes, R H

1983-02-15

Using nuclear magnetic resonance techniques, we have measured the internuclear distances separating the nucleotide-bound metal from the carbon and hydrogen nuclei of formate as well as the carbon of methylammonium cation when bound to formyltetrahydrofolate synthetase. Measurements were made of the paramagnetic effect on the spin-lattice relaxation rates (1/T1) of 13C and 1H nuclei arising from the replacement of Mg2+ with Mn2+, which binds to the enzyme in the form of a metal-nucleotide complex. Distances from Mn2+ to the formate carbon and proton were found to be 6.3 and 7.4 A, respectively, in the E . ATP . Mn2+ . formate complex and 6.0 and 7.1 A, respectively, in the E . ADP . Mn2+ . formate complex. When tetrahydrofolate was added to the latter complex, the exchange of formate was greatly reduced and became rate limiting for relaxation. These results are consistent with substantial conformational effects produced by the binding of the cofactor. The distance from Mn2+ to the methylammonium carbon in the E . ADP . Mn2+ . CH3NH+3, E . ADP . Mn2+ . formate . CH3NH3+, and E . ADP . Mn2+ . tetrahydrofolate . CH3NH3+ complexes was estimated to be in the range of 7.4-12 A. However, in the E . ADP . Mn2+ formate . tetrahydrofolate . CH3NH3+ complex, the data suggest that exchange of cation contributes significantly to relaxation. These results, combined with other known features of the enzyme, suggest that there may be a monovalent cation site within the active site of the enzyme.

Geometric multigrid for an implicit-time immersed boundary method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guy, Robert D.; Philip, Bobby; Griffith, Boyce E.

2014-10-12

The immersed boundary (IB) method is an approach to fluid-structure interaction that uses Lagrangian variables to describe the deformations and resulting forces of the structure and Eulerian variables to describe the motion and forces of the fluid. Explicit time stepping schemes for the IB method require solvers only for Eulerian equations, for which fast Cartesian grid solution methods are available. Such methods are relatively straightforward to develop and are widely used in practice but often require very small time steps to maintain stability. Implicit-time IB methods permit the stable use of large time steps, but efficient implementations of such methodsmore » require significantly more complex solvers that effectively treat both Lagrangian and Eulerian variables simultaneously. Moreover, several different approaches to solving the coupled Lagrangian-Eulerian equations have been proposed, but a complete understanding of this problem is still emerging. This paper presents a geometric multigrid method for an implicit-time discretization of the IB equations. This multigrid scheme uses a generalization of box relaxation that is shown to handle problems in which the physical stiffness of the structure is very large. Numerical examples are provided to illustrate the effectiveness and efficiency of the algorithms described herein. Finally, these tests show that using multigrid as a preconditioner for a Krylov method yields improvements in both robustness and efficiency as compared to using multigrid as a solver. They also demonstrate that with a time step 100–1000 times larger than that permitted by an explicit IB method, the multigrid-preconditioned implicit IB method is approximately 50–200 times more efficient than the explicit method.« less

Bio-Inspired Assembly of Artificial Photosynthetic Antenna Complexes for Development of Nanobiodevices

DTIC Science & Technology

2011-06-24

extensively studied by ultrafast laser spectroscopy. More recently the structures of the LH2 complexes has revealed the nonameric and octameric arrangement of...Scheme 1). 4 Scheme 1. Compartimentalization of light harvesting and charge separation. The antenna complexes( LH2 ,LH1-RC) efficiently...realize various photosynthetic functions using cofactors (BChl a and carotenoid) assembled into the apoproteins (LH1 and LH2 ). The light-harvesting

Relaxation of water infiltration pulses observed with GPR

NASA Astrophysics Data System (ADS)

Hantschel, Lisa; Hemmer, Benedikt; Roth, Kurt

2017-04-01

We observe the relaxation of infiltration pulses in sandy soil with ground-penetrating radar (GPR). The spatial distribution of water in the infiltration area and its temporal evolution is represented by ordinary reflections at layer boundaries as well as multiple reflections at the wetting front and the pulse boundaries. The structure of these highly resolved signals are reproduced by numerical simulations of electromagnetic wave propagation. The temporally highly resolved electrical fields reveal the origin also of complex reflection signals. The usage of these more complex signals might allow a more detailed representation of the infiltration process by direct analysis as well as in combination with inversion techniques.

Weak nanoscale chaos and anomalous relaxation in DNA

NASA Astrophysics Data System (ADS)

Mazur, Alexey K.

2017-06-01

Anomalous nonexponential relaxation in hydrated biomolecules is commonly attributed to the complexity of the free-energy landscapes, similarly to polymers and glasses. It was found recently that the hydrogen-bond breathing of terminal DNA base pairs exhibits a slow power-law relaxation attributable to weak Hamiltonian chaos, with parameters similar to experimental data. Here, the relationship is studied between this motion and spectroscopic signals measured in DNA with a small molecular photoprobe inserted into the base-pair stack. To this end, the earlier computational approach in combination with an analytical theory is applied to the experimental DNA fragment. It is found that the intensity of breathing dynamics is strongly increased in the internal base pairs that flank the photoprobe, with anomalous relaxation quantitatively close to that in terminal base pairs. A physical mechanism is proposed to explain the coupling between the relaxation of base-pair breathing and the experimental response signal. It is concluded that the algebraic relaxation observed experimentally is very likely a manifestation of weakly chaotic dynamics of hydrogen-bond breathing in the base pairs stacked to the photoprobe and that the weak nanoscale chaos can represent an ubiquitous hidden source of nonexponential relaxation in ultrafast spectroscopy.

Thermal relaxation of molecular oxygen in collisions with nitrogen atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andrienko, Daniil A., E-mail: daniila@umich.edu; Boyd, Iain D.

2016-07-07

Investigation of O{sub 2}–N collisions is performed by means of the quasi-classical trajectory method on the two lowest ab initio potential energy surfaces at temperatures relevant to hypersonic flows. A complete set of bound–bound and bound–free transition rates is obtained for each precollisional rovibrational state. Special attention is paid to the vibrational and rotational relaxations of oxygen as a result of chemically non-reactive interaction with nitrogen atoms. The vibrational relaxation of oxygen partially occurs via the formation of an intermediate NO{sub 2} complex. The efficient energy randomization results in rapid vibrational relaxation at low temperatures, compared to other molecular systemsmore » with a purely repulsive potential. The vibrational relaxation time, computed by means of master equation studies, is nearly an order of magnitude lower than the relaxation time in N{sub 2}–O collisions. The rotational nonequilibrium starts to play a significant effect at translational temperatures above 8000 K. The present work provides convenient relations for the vibrational and rotational relaxation times as well as for the quasi-steady dissociation rate coefficient and thus fills a gap in data due to a lack of experimental measurements for this system.« less

Weak nanoscale chaos and anomalous relaxation in DNA.

PubMed

Mazur, Alexey K

2017-06-01

Anomalous nonexponential relaxation in hydrated biomolecules is commonly attributed to the complexity of the free-energy landscapes, similarly to polymers and glasses. It was found recently that the hydrogen-bond breathing of terminal DNA base pairs exhibits a slow power-law relaxation attributable to weak Hamiltonian chaos, with parameters similar to experimental data. Here, the relationship is studied between this motion and spectroscopic signals measured in DNA with a small molecular photoprobe inserted into the base-pair stack. To this end, the earlier computational approach in combination with an analytical theory is applied to the experimental DNA fragment. It is found that the intensity of breathing dynamics is strongly increased in the internal base pairs that flank the photoprobe, with anomalous relaxation quantitatively close to that in terminal base pairs. A physical mechanism is proposed to explain the coupling between the relaxation of base-pair breathing and the experimental response signal. It is concluded that the algebraic relaxation observed experimentally is very likely a manifestation of weakly chaotic dynamics of hydrogen-bond breathing in the base pairs stacked to the photoprobe and that the weak nanoscale chaos can represent an ubiquitous hidden source of nonexponential relaxation in ultrafast spectroscopy.

Ligand protons in a frozen solution of copper histidine relax via a T1e-driven three-spin mechanism

NASA Astrophysics Data System (ADS)

Stoll, S.; Epel, B.; Vega, S.; Goldfarb, D.

2007-10-01

Davies electron-nuclear double resonance spectra can exhibit strong asymmetries for long mixing times, short repetition times, and large thermal polarizations. These asymmetries can be used to determine nuclear relaxation rates in paramagnetic systems. Measurements of frozen solutions of copper(L-histidine)2 reveal a strong field dependence of the relaxation rates of the protons in the histidine ligand, increasing from low (g‖) to high (g⊥) field. It is shown that this can be attributed to a concentration-dependent T1e-driven relaxation process involving strongly mixed states of three spins: the histidine proton, the Cu(II) electron spin of the same complex, and another distant electron spin with a resonance frequency differing from the spectrometer frequency approximately by the proton Larmor frequency. The protons relax more efficiently in the g⊥ region, since the number of distant electrons able to participate in this relaxation mechanism is higher than in the g‖ region. Analytical expressions for the associated nuclear polarization decay rate Teen-1 are developed and Monte Carlo simulations are carried out, reproducing both the field and the concentration dependences of the nuclear relaxation.

A meta-cognitive learning algorithm for a Fully Complex-valued Relaxation Network.

PubMed

Savitha, R; Suresh, S; Sundararajan, N

2012-08-01

This paper presents a meta-cognitive learning algorithm for a single hidden layer complex-valued neural network called "Meta-cognitive Fully Complex-valued Relaxation Network (McFCRN)". McFCRN has two components: a cognitive component and a meta-cognitive component. A Fully Complex-valued Relaxation Network (FCRN) with a fully complex-valued Gaussian like activation function (sech) in the hidden layer and an exponential activation function in the output layer forms the cognitive component. The meta-cognitive component contains a self-regulatory learning mechanism which controls the learning ability of FCRN by deciding what-to-learn, when-to-learn and how-to-learn from a sequence of training data. The input parameters of cognitive components are chosen randomly and the output parameters are estimated by minimizing a logarithmic error function. The problem of explicit minimization of magnitude and phase errors in the logarithmic error function is converted to system of linear equations and output parameters of FCRN are computed analytically. McFCRN starts with zero hidden neuron and builds the number of neurons required to approximate the target function. The meta-cognitive component selects the best learning strategy for FCRN to acquire the knowledge from training data and also adapts the learning strategies to implement best human learning components. Performance studies on a function approximation and real-valued classification problems show that proposed McFCRN performs better than the existing results reported in the literature. Copyright © 2012 Elsevier Ltd. All rights reserved.

Fitting stress relaxation experiments with fractional Zener model to predict high frequency moduli of polymeric acoustic foams

NASA Astrophysics Data System (ADS)

Guo, Xinxin; Yan, Guqi; Benyahia, Lazhar; Sahraoui, Sohbi

2016-11-01

This paper presents a time domain method to determine viscoelastic properties of open-cell foams on a wide frequency range. This method is based on the adjustment of the stress-time relationship, obtained from relaxation tests on polymeric foams' samples under static compression, with the four fractional derivatives Zener model. The experimental relaxation function, well described by the Mittag-Leffler function, allows for straightforward prediction of the frequency-dependence of complex modulus of polyurethane foams. To show the feasibility of this approach, complex shear moduli of the same foams were measured in the frequency range between 0.1 and 16 Hz and at different temperatures between -20 °C and 20 °C. A curve was reconstructed on the reduced frequency range (0.1 Hz-1 MHz) using the time-temperature superposition principle. Very good agreement was obtained between experimental complex moduli values and the fractional Zener model predictions. The proposed time domain method may constitute an improved alternative to resonant and non-resonant techniques often used for dynamic characterization of polymers for the determination of viscoelastic moduli on a broad frequency range.

A role for relaxed selection in the evolution of the language capacity

PubMed Central

Deacon, Terrence W.

2010-01-01

Explaining the extravagant complexity of the human language and our competence to acquire it has long posed challenges for natural selection theory. To answer his critics, Darwin turned to sexual selection to account for the extreme development of language. Many contemporary evolutionary theorists have invoked incredibly lucky mutation or some variant of the assimilation of acquired behaviors to innate predispositions in an effort to explain it. Recent evodevo approaches have identified developmental processes that help to explain how complex functional synergies can evolve by Darwinian means. Interestingly, many of these developmental mechanisms bear a resemblance to aspects of Darwin's mechanism of natural selection, often differing only in one respect (e.g., form of duplication, kind of variation, competition/cooperation). A common feature is an interplay between processes of stabilizing selection and processes of relaxed selection at different levels of organism function. These may play important roles in the many levels of evolutionary process contributing to language. Surprisingly, the relaxation of selection at the organism level may have been a source of many complex synergistic features of the human language capacity, and may help explain why so much language information is “inherited” socially. PMID:20445088

Watching proton transfer in real time: Ultrafast photoionization-induced proton transfer in phenol-ammonia complex cation.

PubMed

Shen, Ching-Chi; Tsai, Tsung-Ting; Wu, Jun-Yi; Ho, Jr-Wei; Chen, Yi-Wei; Cheng, Po-Yuan

2017-10-28

In this paper, we give a full account of our previous work [C. C. Shen et al., J. Chem. Phys. 141, 171103 (2014)] on the study of an ultrafast photoionization-induced proton transfer (PT) reaction in the phenol-ammonia (PhOH-NH 3 ) complex using ultrafast time-resolved ion photofragmentation spectroscopy implemented by the photoionization-photofragmentation pump-probe detection scheme. Neutral PhOH-NH 3 complexes prepared in a free jet are photoionized by femtosecond 1 + 1 resonance-enhanced multiphoton ionization via the S 1 state. The evolving cations are then probed by delayed pulses that result in ion fragmentation, and the ionic dynamics is followed by measuring the parent-ion depletion as a function of the pump-probe delay time. By comparing with systems in which PT is not feasible and the steady-state ion photofragmentation spectra, we concluded that the observed temporal evolutions of the transient ion photofragmentation spectra are consistent with an intracomplex PT reaction after photoionization from the initial non-PT to the final PT structures. Our experiments revealed that PT in [PhOH-NH 3 ] + cation proceeds in two distinct steps: an initial impulsive wave-packet motion in ∼70 fs followed by a slower relaxation of about 1 ps that stabilizes the system into the final PT configuration. These results indicate that for a barrierless PT system, even though the initial PT motions are impulsive and ultrafast, the time scale to complete the reaction can be much slower and is determined by the rate of energy dissipation into other modes.

Watching proton transfer in real time: Ultrafast photoionization-induced proton transfer in phenol-ammonia complex cation

NASA Astrophysics Data System (ADS)

Shen, Ching-Chi; Tsai, Tsung-Ting; Wu, Jun-Yi; Ho-Wei, Jr.; Chen, Yi-Wei; Cheng, Po-Yuan

2017-10-01

In this paper, we give a full account of our previous work [C. C. Shen et al., J. Chem. Phys. 141, 171103 (2014)] on the study of an ultrafast photoionization-induced proton transfer (PT) reaction in the phenol-ammonia (PhOH-NH3) complex using ultrafast time-resolved ion photofragmentation spectroscopy implemented by the photoionization-photofragmentation pump-probe detection scheme. Neutral PhOH-NH3 complexes prepared in a free jet are photoionized by femtosecond 1 + 1 resonance-enhanced multiphoton ionization via the S1 state. The evolving cations are then probed by delayed pulses that result in ion fragmentation, and the ionic dynamics is followed by measuring the parent-ion depletion as a function of the pump-probe delay time. By comparing with systems in which PT is not feasible and the steady-state ion photofragmentation spectra, we concluded that the observed temporal evolutions of the transient ion photofragmentation spectra are consistent with an intracomplex PT reaction after photoionization from the initial non-PT to the final PT structures. Our experiments revealed that PT in [PhOH-NH3]+ cation proceeds in two distinct steps: an initial impulsive wave-packet motion in ˜70 fs followed by a slower relaxation of about 1 ps that stabilizes the system into the final PT configuration. These results indicate that for a barrierless PT system, even though the initial PT motions are impulsive and ultrafast, the time scale to complete the reaction can be much slower and is determined by the rate of energy dissipation into other modes.

Density-matrix simulation of small surface codes under current and projected experimental noise

NASA Astrophysics Data System (ADS)

O'Brien, T. E.; Tarasinski, B.; DiCarlo, L.

2017-09-01

We present a density-matrix simulation of the quantum memory and computing performance of the distance-3 logical qubit Surface-17, following a recently proposed quantum circuit and using experimental error parameters for transmon qubits in a planar circuit QED architecture. We use this simulation to optimize components of the QEC scheme (e.g., trading off stabilizer measurement infidelity for reduced cycle time) and to investigate the benefits of feedback harnessing the fundamental asymmetry of relaxation-dominated error in the constituent transmons. A lower-order approximate calculation extends these predictions to the distance-5 Surface-49. These results clearly indicate error rates below the fault-tolerance threshold of the surface code, and the potential for Surface-17 to perform beyond the break-even point of quantum memory. However, Surface-49 is required to surpass the break-even point of computation at state-of-the-art qubit relaxation times and readout speeds.

An efficient iteration strategy for the solution of the Euler equations

NASA Technical Reports Server (NTRS)

Walters, R. W.; Dwoyer, D. L.

1985-01-01

A line Gauss-Seidel (LGS) relaxation algorithm in conjunction with a one-parameter family of upwind discretizations of the Euler equations in two-dimensions is described. The basic algorithm has the property that convergence to the steady-state is quadratic for fully supersonic flows and linear otherwise. This is in contrast to the block ADI methods (either central or upwind differenced) and the upwind biased relaxation schemes, all of which converge linearly, independent of the flow regime. Moreover, the algorithm presented here is easily enhanced to detect regions of subsonic flow embedded in supersonic flow. This allows marching by lines in the supersonic regions, converging each line quadratically, and iterating in the subsonic regions, thus yielding a very efficient iteration strategy. Numerical results are presented for two-dimensional supersonic and transonic flows containing both oblique and normal shock waves which confirm the efficiency of the iteration strategy.

Efficient solutions to the Euler equations for supersonic flow with embedded subsonic regions

NASA Technical Reports Server (NTRS)

Walters, Robert W.; Dwoyer, Douglas L.

1987-01-01

A line Gauss-Seidel (LGS) relaxation algorithm in conjunction with a one-parameter family of upwind discretizations of the Euler equations in two dimensions is described. Convergence of the basic algorithm to the steady state is quadratic for fully supersonic flows and is linear for other flows. This is in contrast to the block alternating direction implicit methods (either central or upwind differenced) and the upwind biased relaxation schemes, all of which converge linearly, independent of the flow regime. Moreover, the algorithm presented herein is easily coupled with methods to detect regions of subsonic flow embedded in supersonic flow. This allows marching by lines in the supersonic regions, converging each line quadratically, and iterating in the subsonic regions, and yields a very efficient iteration strategy. Numerical results are presented for two-dimensional supersonic and transonic flows containing oblique and normal shock waves which confirm the efficiency of the iteration strategy.

Applications of optically detected MRI for enhanced contrast and penetration in metal

NASA Astrophysics Data System (ADS)

Ruangchaithaweesuk, Songtham; Yu, Dindi S.; Garcia, Nissa C.; Yao, Li; Xu, Shoujun

2012-10-01

We report quantitative measurements using optically detected magnetic resonance imaging (MRI) for enhanced pH contrast and flow inside porous metals. Using a gadolinium chelate as the pH contrast agent, we show the response is 0.6 s-1 mM-1 per pH unit at the ambient magnetic field for the pH range 6-8.5. A stopped flow scheme was used to directly measure T1 relaxation time to determine the relaxivity. Flow profiles and images were obtained for a series of porous metals with different average pore sizes. The signal amplitudes and spatial distributions were compared. A clogged region in one of the samples was revealed using optically detected MRI but not optical imaging or scanning electron microscopy. These applications will significantly broaden the impact of optically detected MRI in chemical imaging and materials research.

The effect of photochemical models on calculated equilibria and cooling rates in the stratosphere

NASA Technical Reports Server (NTRS)

Blake, D.; Lindzen, R. S.

1973-01-01

Simplified models were developed for radiative heating and cooling and for ozone photochemistry in the region 22-60 km. The latter permit the inclusion of nitrogen and hydrogen reactions in addition to simple oxygen reactions. The simplicity of the scheme facilitates the use of a wide variety of cooling and reaction rates. It is shown that joint radiative-photochemical equilibrium is appropriate to the mean state of the atmosphere between 35 and 60 km. The relaxation of perturbations from joint radiative-photochemical equilibrium was also investigated. In all cases the coupling between temperature dependent ozone photochemistry and radiation lead to a reduction of the thermal relaxation time from its purely radiative value. The latter, which amounts to about 10 days, is reduced to 2-4 days at heights of 31-35 km. This greatly enhances the dissipation of waves traveling through the stratosphere.

Werner von Braun relaxes after successful Apollo 11 Saturn V launch

NASA Technical Reports Server (NTRS)

1969-01-01

Dr. Wernher von Braun, director of the Marshall Space Flight Center, Huntsville, Alabama, relaxes after the successful launch of Apollo 11 astronauts Neil A. Armstrong, Michael Collins and Edwin Aldrin Jr. today. Their historic lunar landing mission began at 9:32 a.m. EDT, July 16, 1969, when an Apollo/Saturn V space vehicle lifted off from the spaceport's Launch Complex 39A.

Lineshape theory of pigment-protein complexes: How the finite relaxation time of nuclei influences the exciton relaxation-induced lifetime broadening.

PubMed

Dinh, Thanh-Chung; Renger, Thomas

2016-07-21

In pigment-protein complexes, often the excited states are partially delocalized and the exciton-vibrational coupling in the basis of delocalized states contains large diagonal and small off-diagonal elements. This inequality may be used to introduce potential energy surfaces (PESs) of exciton states and to treat the inter-PES coupling in Markov and secular approximations. The resulting lineshape function consists of a Lorentzian peak that is broadened by the finite lifetime of the exciton states caused by the inter-PES coupling and a vibrational sideband that results from the mutual displacement of the excitonic PESs with respect to that of the ground state. So far analytical expressions have been derived that relate the exciton relaxation-induced lifetime broadening to the Redfield [T. Renger and R. A. Marcus, J. Chem. Phys. 116, 9997 (2002)] or modified Redfield [M. Schröder, U. Kleinekathöfer, and M. Schreiber, J. Chem. Phys. 124, 084903 (2006)] rate constants of exciton relaxation, assuming that intra-PES nuclear relaxation is fast compared to inter-PES transfer. Here, we go beyond this approximation and provide an analytical expression, termed Non-equilibrium Modified Redfield (NeMoR) theory, for the lifetime broadening that takes into account the finite nuclear relaxation time. In an application of the theory to molecular dimers, we find that, for a widely used experimental spectral density of the exciton-vibrational coupling of pigment-protein complexes, the NeMoR spectrum at low-temperatures (T < 150 K) is better approximated by Redfield than by modified Redfield theory. At room temperature, the lifetime broadening obtained with Redfield theory underestimates the NeMoR broadening, whereas modified Redfield theory overestimates it by a similar amount. A fortuitous error compensation in Redfield theory is found to explain the good performance of this theory at low temperatures. Since steady state spectra of PPCs are often measured at low temperatures, Redfield theory still provides a numerically efficient alternative to NeMoR theory. At higher temperatures, we suggest to use NeMoR theory, because it has the same numerical costs as modified Redfield theory, but is more accurate.

Newtonian nudging for a Richards equation-based distributed hydrological model

NASA Astrophysics Data System (ADS)

Paniconi, Claudio; Marrocu, Marino; Putti, Mario; Verbunt, Mark

The objective of data assimilation is to provide physically consistent estimates of spatially distributed environmental variables. In this study a relatively simple data assimilation method has been implemented in a relatively complex hydrological model. The data assimilation technique is Newtonian relaxation or nudging, in which model variables are driven towards observations by a forcing term added to the model equations. The forcing term is proportional to the difference between simulation and observation (relaxation component) and contains four-dimensional weighting functions that can incorporate prior knowledge about the spatial and temporal variability and characteristic scales of the state variable(s) being assimilated. The numerical model couples a three-dimensional finite element Richards equation solver for variably saturated porous media and a finite difference diffusion wave approximation based on digital elevation data for surface water dynamics. We describe the implementation of the data assimilation algorithm for the coupled model and report on the numerical and hydrological performance of the resulting assimilation scheme. Nudging is shown to be successful in improving the hydrological simulation results, and it introduces little computational cost, in terms of CPU and other numerical aspects of the model's behavior, in some cases even improving numerical performance compared to model runs without nudging. We also examine the sensitivity of the model to nudging term parameters including the spatio-temporal influence coefficients in the weighting functions. Overall the nudging algorithm is quite flexible, for instance in dealing with concurrent observation datasets, gridded or scattered data, and different state variables, and the implementation presented here can be readily extended to any of these features not already incorporated. Moreover the nudging code and tests can serve as a basis for implementation of more sophisticated data assimilation techniques in a Richards equation-based hydrological model.

Newtonian Nudging For A Richards Equation-based Distributed Hydrological Model

NASA Astrophysics Data System (ADS)

Paniconi, C.; Marrocu, M.; Putti, M.; Verbunt, M.

In this study a relatively simple data assimilation method has been implemented in a relatively complex hydrological model. The data assimilation technique is Newtonian relaxation or nudging, in which model variables are driven towards observations by a forcing term added to the model equations. The forcing term is proportional to the difference between simulation and observation (relaxation component) and contains four-dimensional weighting functions that can incorporate prior knowledge about the spatial and temporal variability and characteristic scales of the state variable(s) being assimilated. The numerical model couples a three-dimensional finite element Richards equation solver for variably saturated porous media and a finite difference diffusion wave approximation based on digital elevation data for surface water dynamics. We describe the implementation of the data assimilation algorithm for the coupled model and report on the numerical and hydrological performance of the resulting assimila- tion scheme. Nudging is shown to be successful in improving the hydrological sim- ulation results, and it introduces little computational cost, in terms of CPU and other numerical aspects of the model's behavior, in some cases even improving numerical performance compared to model runs without nudging. We also examine the sensitiv- ity of the model to nudging term parameters including the spatio-temporal influence coefficients in the weighting functions. Overall the nudging algorithm is quite flexi- ble, for instance in dealing with concurrent observation datasets, gridded or scattered data, and different state variables, and the implementation presented here can be read- ily extended to any features not already incorporated. Moreover the nudging code and tests can serve as a basis for implementation of more sophisticated data assimilation techniques in a Richards equation-based hydrological model.

Slowest kinetic modes revealed by metabasin renormalization

NASA Astrophysics Data System (ADS)

Okushima, Teruaki; Niiyama, Tomoaki; Ikeda, Kensuke S.; Shimizu, Yasushi

2018-02-01

Understanding the slowest relaxations of complex systems, such as relaxation of glass-forming materials, diffusion in nanoclusters, and folding of biomolecules, is important for physics, chemistry, and biology. For a kinetic system, the relaxation modes are determined by diagonalizing its transition rate matrix. However, for realistic systems of interest, numerical diagonalization, as well as extracting physical understanding from the diagonalization results, is difficult due to the high dimensionality. Here, we develop an alternative and generally applicable method of extracting the long-time scale relaxation dynamics by combining the metabasin analysis of Okushima et al. [Phys. Rev. E 80, 036112 (2009), 10.1103/PhysRevE.80.036112] and a Jacobi method. We test the method on an illustrative model of a four-funnel model, for which we obtain a renormalized kinematic equation of much lower dimension sufficient for determining slow relaxation modes precisely. The method is successfully applied to the vacancy transport problem in ionic nanoparticles [Niiyama et al., Chem. Phys. Lett. 654, 52 (2016), 10.1016/j.cplett.2016.04.088], allowing a clear physical interpretation that the final relaxation consists of two successive, characteristic processes.

Early-Time Excited-State Relaxation Dynamics of Iridium Compounds: Distinct Roles of Electron and Hole Transfer.

PubMed

Liu, Xiang-Yang; Zhang, Ya-Hui; Fang, Wei-Hai; Cui, Ganglong

2018-06-28

Excited-state and photophysical properties of Ir-containing complexes have been extensively studied because of their potential applications as organic light-emitting diode emitting materials. However, their early time excited-state relaxation dynamics are less explored computationally. Herein we have employed our recently implemented TDDFT-based generalized surface-hopping dynamics method to simulate excited-state relaxation dynamics of three Ir(III) compounds having distinct ligands. According to our multistate dynamics simulations including five excited singlet states i.e., S n ( n = 1-5) and ten excited triplet states, i.e., T n ( n = 1-10), we have found that the intersystem crossing (ISC) processes from the S n to T n are very efficient and ultrafast in these three Ir(III) compounds. The corresponding ISC rates are estimated to be 65, 81, and 140 fs, which are reasonably close to the experimentally measured ca. 80, 80, and 110 fs. In addition, the internal conversion (IC) processes within respective singlet and triplet manifolds are also ultrafast. These ultrafast IC and ISC processes are caused by large nonadiabatic and spin-orbit couplings, respectively, as well as small energy gaps. Importantly, although these Ir(III) complexes share similar macroscopic phenomena, i.e., ultrafast IC and ISC, their microscopic excited-state relaxation mechanism and dynamics are qualitatively distinct. Specifically, the dynamical behaviors of electron and hole and their roles are variational in modulating the excited-state relaxation dynamics of these Ir(III) compounds. In other words, the electronic properties of the ligands that are coordinated with the central Ir(III) atom play important roles in regulating the microscopic excited-state relaxation dynamics. These gained insights could be useful for rationally designing Ir(III) compounds with excellent photoluminescence.

A Stereo Music Preprocessing Scheme for Cochlear Implant Users.

PubMed

Buyens, Wim; van Dijk, Bas; Wouters, Jan; Moonen, Marc

2015-10-01

Listening to music is still one of the more challenging aspects of using a cochlear implant (CI) for most users. Simple musical structures, a clear rhythm/beat, and lyrics that are easy to follow are among the top factors contributing to music appreciation for CI users. Modifying the audio mix of complex music potentially improves music enjoyment in CI users. A stereo music preprocessing scheme is described in which vocals, drums, and bass are emphasized based on the representation of the harmonic and the percussive components in the input spectrogram, combined with the spatial allocation of instruments in typical stereo recordings. The scheme is assessed with postlingually deafened CI subjects (N = 7) using pop/rock music excerpts with different complexity levels. The scheme is capable of modifying relative instrument level settings, with the aim of improving music appreciation in CI users, and allows individual preference adjustments. The assessment with CI subjects confirms the preference for more emphasis on vocals, drums, and bass as offered by the preprocessing scheme, especially for songs with higher complexity. The stereo music preprocessing scheme has the potential to improve music enjoyment in CI users by modifying the audio mix in widespread (stereo) music recordings. Since music enjoyment in CI users is generally poor, this scheme can assist the music listening experience of CI users as a training or rehabilitation tool.

Co(II) and Ni(II) complexes based on anthraquinone-1,4,5,8-tetracarboxylic acid (H4AQTC): canted antiferromagnetism and slow magnetization relaxation in {[Co2(AQTC)(H2O)6]·6H2O}.

PubMed

Yan, Wei-Hong; Bao, Song-Song; Huang, Jian; Ren, Min; Sheng, Xiao-Li; Cai, Zhong-Sheng; Lu, Chang-Sheng; Meng, Qing-Jin; Zheng, Li-Min

2013-06-21

Three coordination polymers {[Co2(AQTC)(H2O)6]·6H2O}n (1), {[M2(AQTC)(bpym)(H2O)6]·6H2O}n (M = Co(2), Ni(3)) have been synthesized and structurally characterized, where H4AQTC is anthraquinone-1,4,5,8-tetracarboxylic acid and bpym is 2,2'-bipyrimidine. Complex 1 features a 3-D structure, where layers of Co2(AQTC) are cross-linked by Co-H2O chains. Complexes 2 and 3 are isostructural and display 1-D chain structures. The chains are connected through hydrogen-bonding interactions to form 3-D supramolecular structures. Magnetic properties of these complexes are investigated. Compound 1 shows canted antiferromagnetism and slow relaxation below 4.0 K. For complexes 2 and 3, dominant antiferromagnetic interactions are observed. The luminescent properties of the three complexes are investigated as well.

A Thermodynamic Theory Of Solid Viscoelasticity. Part 1: Linear Viscoelasticity.

NASA Technical Reports Server (NTRS)

Freed, Alan D.; Leonov, Arkady I.

2002-01-01

The present series of three consecutive papers develops a general theory for linear and finite solid viscoelasticity. Because the most important object for nonlinear studies are rubber-like materials, the general approach is specified in a form convenient for solving problems important for many industries that involve rubber-like materials. General linear and nonlinear theories for non-isothermal deformations of viscoelastic solids are developed based on the quasi-linear approach of non-equilibrium thermodynamics. In this, the first paper of the series, we analyze non-isothermal linear viscoelasticity, which is applicable in a range of small strains not only to all synthetic polymers and bio-polymers but also to some non-polymeric materials. Although the linear case seems to be well developed, there still are some reasons to implement a thermodynamic derivation of constitutive equations for solid-like, non-isothermal, linear viscoelasticity. The most important is the thermodynamic modeling of thermo-rheological complexity , i.e. different temperature dependences of relaxation parameters in various parts of relaxation spectrum. A special structure of interaction matrices is established for different physical mechanisms contributed to the normal relaxation modes. This structure seems to be in accord with observations, and creates a simple mathematical framework for both continuum and molecular theories of the thermo-rheological complex relaxation phenomena. Finally, a unified approach is briefly discussed that, in principle, allows combining both the long time (discrete) and short time (continuous) descriptions of relaxation behaviors for polymers in the rubbery and glassy regions.

Nuclear spin relaxation in ligands outside of the first coordination sphere in a gadolinium (III) complex: Effects of intermolecular forces

NASA Astrophysics Data System (ADS)

Kruk, Danuta; Kowalewski, Jozef

2002-07-01

This article describes paramagnetic relaxation enhancement (PRE) in systems with high electron spin, S, where there is molecular interaction between a paramagnetic ion and a ligand outside of the first coordination sphere. The new feature of our treatment is an improved handling of the electron-spin relaxation, making use of the Redfield theory. Following a common approach, a well-defined second coordination sphere is assumed, and the PRE contribution from these more distant and shorter-lived ligands is treated in a way similar to that used for the first coordination sphere. This model is called "ordered second sphere," OSS. In addition, we develop here a formalism similar to that of Hwang and Freed [J. Chem. Phys. 63, 4017 (1975)], but accounting for the electron-spin relaxation effects. We denote this formalism "diffuse second sphere," DSS. The description of the dynamics of the intermolecular dipole-dipole interaction is based on the Smoluchowski equation, with a potential of mean force related to the radial distribution function. We have used a finite-difference method to calculate numerically a correlation function for translational motion, taking into account the intermolecular forces leading to an arbitrary radial distribution of the ligand protons. The OSS and DSS models, including the Redfield description of the electron-spin relaxation, were used to interpret the PRE in an aqueous solution of a slowly rotating gadolinium (III) complex (S=7/2) bound to a protein.

Slow magnetic relaxation in a dimeric Mn2Ca2 complex enabled by the large Mn(iii) rhombicity.

PubMed

Arauzo, Ana; Bartolomé, Elena; Benniston, Andrew C; Melnic, Silvia; Shova, Sergiu; Luzón, Javier; Alonso, Pablo J; Barra, Anne-Laure; Bartolomé, Juan

2017-01-17

In this paper we present the characterization of a complex with the formula [Mn 2 Ca 2 (hmp) 6 (H 2 O) 4 (CH 3 CN) 2 ](ClO 4 ) 4 (1), where hmp-H = 2-(hydroxymethyl)pyridine. Compound 1 crystallizes in the monoclinic space group C2/c with the cation lying on an inversion centre. Static magnetic susceptibility, magnetization and heat capacity measurements reflect a unique Mn(iii) valence state, and single-ion ligand field parameters with remarkable large rhombic distortion (D/k B = -6.4 K, E/k B = -2.1 K), in good agreement with the high-field electron paramagnetic resonance experiments. At low temperature Mn 2 Ca 2 cluster behaves as a system of ferromagnetically coupled (J/k B = 1.1 K) Mn dimers with a S T = 4 and m T = ±4 ground state doublet. Frequency dependent ac susceptibility measurements reveal the slow magnetic relaxation characteristic of a single molecule magnet (SMM) below T = 4 K. At zero magnetic field, an Orbach-type spin relaxation process (τ ∼ 10 -5 s) with an activation energy E a = 5.6 K is observed, enabled by the large E/D rhombicity of the Mn(iii) ions. Upon the application of a magnetic field, a second, very slow process (τ ∼ 0.2 s) is observed, attributed to a direct relaxation mechanism with enhanced relaxation time owing to the phonon bottleneck effect.

Quenching the Quantum Tunneling of Magnetization in Heterometallic Octanuclear {TMIII4 DyIII4 } (TM=Co and Cr) Single-Molecule Magnets by Modification of the Bridging Ligands and Enhancing the Magnetic Exchange Coupling.

PubMed

Vignesh, Kuduva R; Langley, Stuart K; Murray, Keith S; Rajaraman, Gopalan

2017-01-31

We report the synthesis, structural characterisation, magnetic properties and provide an ab initio analysis of the magnetic behaviour of two new heterometallic octanuclear coordination complexes containing Co III and Dy III ions. Single-crystal X-ray diffraction studies revealed molecular formulae of [Co III 4 Dy III 4 (μ-OH) 4 (μ 3 -OMe) 4 {O 2 CC(CH 3 ) 3 } 4 (tea) 4 (H 2 O) 4 ]⋅4 H 2 O (1) and [Co III 4 Dy III 4 (μ-F) 4 (μ 3 -OH) 4 (o-tol) 8 (mdea) 4 ]⋅ 3 H 2 O⋅EtOH⋅MeOH (2; tea 3- =triply deprotonated triethanolamine; mdea 2- =doubly deprotonated N-methyldiethanolamine; o-tol=o-toluate), and both complexes display an identical metallic core topology. Furthermore, the theoretical, magnetic and SMM properties of the isostructural complex, [Cr III 4 Dy III 4 (μ-F 4 )(μ 3 -OMe) 1.25 (μ 3 -OH) 2.75 (O 2 CPh) 8 (mdea) 4 ] (3), are discussed and compared with a structurally similar complex, [Cr III 4 Dy III 4 (μ 3 -OH) 4 (μ-N 3 ) 4 (mdea) 4 (O 2 CC(CH 3 ) 3 ) 4 ] (4). DC and AC magnetic susceptibility data revealed single-molecule magnet (SMM) behaviour for 1-4. Each complex displays dynamic behaviour, highlighting the effect of ligand and transition metal ion replacement on SMM properties. Complexes 2, 3 and 4 exhibited slow magnetic relaxation with barrier heights (U eff ) of 39.0, 55.0 and 10.4 cm -1 respectively. Complex 1, conversely, did not exhibit slow relaxation of magnetisation above 2 K. To probe the variance in the observed U eff  values, calculations by using CASSCF, RASSI-SO and POLY_ANISO routine were performed on these complexes to estimate the nature of the magnetic coupling and elucidate the mechanism of magnetic relaxation. Calculations gave values of J Dy-Dy as -1.6, 1.6 and 2.8 cm -1 for complexes 1, 2 and 3, respectively, whereas the J Dy-Cr interaction was estimated to be -1.8 cm -1 for complex 3. The developed mechanism for magnetic relaxation revealed that replacement of the hydroxide ion by fluoride quenched the quantum tunnelling of magnetisation (QTM) significantly, and led to improved SMM properties for complex 2 compared with 1. However, the tunnelling of magnetisation at low-lying excited states was still operational for 2, which led to low-temperature QTM relaxation. Replacement of the diamagnetic Co III ions with paramagnetic Cr III led to Cr III ⋅⋅⋅Dy III coupling, which resulted in quenching of QTM at low temperatures for complexes 3 and 4. The best example was found if both Cr III and fluoride were present, as seen for complex 3, for which both factors additively quenched QTM and led to the observation of highly coercive magnetic hysteresis loops above 2 K. Herein, we propose a synthetic strategy to quench the QTM effects in lanthanide-based SMMs. Our strategy differs from existing methods, in which parameters such as magnetic coupling are difficult to control, and it is likely to have implications beyond the Dy III SMMs studied herein. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Dielectric Relaxation In Complex Perovskite Sm(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Nishant; Prasad, S.; Sinha, T. P.

2011-11-22

The complex perovskite oxide Samarium nickel titenate, Sm(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}(SNT) is synthesized by a solid-state reaction technique. The X-ray diffraction of the sample at room temperature shows a monoclinic phase. The scanning micrograph of the sample shows the average grain size{approx_equal}0.6{mu}m The field dependence of dielectric response and the loss tangent of the sample are measured in a frequency range from 100Hz to 1MHz and in a temperature range from 313 K to 673 K. An analysis of the real and imaginary parts of the dielectric permittivity with frequency is performed, assuming a distribution of relaxation times as confirmedmore » by Cole-Cole plots. The frequency dependent electrical data are analyzed in the framework of conductivity formalism. The frequency dependent conductivity data are fitted to the universal power law. All these formalisms provided for qualitative similarities in the relaxation times.« less

Unveiling the structural arrangements responsible for the atomic dynamics in metallic glasses during physical aging

NASA Astrophysics Data System (ADS)

Giordano, V. M.; Ruta, B.

2016-01-01

Understanding and controlling physical aging, that is, the spontaneous temporal evolution of out-of-equilibrium systems, represents one of the greatest tasks in material science. Recent studies have revealed the existence of a complex atomic motion in metallic glasses, with different aging regimes in contrast with the typical continuous aging observed in macroscopic quantities. By combining dynamical and structural synchrotron techniques, here for the first time we directly connect previously identified microscopic structural mechanisms with the peculiar atomic motion, providing a broader unique view of their complexity. We show that the atomic scale is dominated by the interplay between two processes: rearrangements releasing residual stresses related to a cascade mechanism of relaxation, and medium range ordering processes, which do not affect the local density, likely due to localized relaxations of liquid-like regions. As temperature increases, a surprising additional secondary relaxation process sets in, together with a faster medium range ordering, likely precursors of crystallization.

Reversible solvatomagnetic switching in a single-ion magnet from an entatic state.

PubMed

Vallejo, J; Pardo, E; Viciano-Chumillas, M; Castro, I; Amorós, P; Déniz, M; Ruiz-Pérez, C; Yuste-Vivas, C; Krzystek, J; Julve, M; Lloret, F; Cano, J

2017-05-01

A vast impact on molecular nanoscience can be achieved using simple transition metal complexes as dynamic chemical systems to perform specific and selective tasks under the control of an external stimulus that switches "ON" and "OFF" their electronic properties. While the interest in single-ion magnets (SIMs) lies in their potential applications in information storage and quantum computing, the switching of their slow magnetic relaxation associated with host-guest processes is insufficiently explored. Herein, we report a unique example of a mononuclear cobalt(ii) complex in which geometrical constraints are the cause of easy and reversible water coordination and its release. As a result, a reversible and selective colour and SIM behaviour switch occurs between a "slow-relaxing" deep red anhydrous material (compound 1 ) and its "fast-relaxing" orange hydrated form (compound 2 ). The combination of this optical and magnetic switching in this new class of vapochromic and thermochromic SIMs offers fascinating possibilities for designing multifunctional molecular materials.

Quantum memory on a charge qubit in an optical microresonator

NASA Astrophysics Data System (ADS)

Tsukanov, A. V.

2017-10-01

A quantum-memory unit scheme on the base of a semiconductor structure with quantum dots is proposed. The unit includes a microresonator with single and double quantum dots performing frequencyconverter and charge-qubit functions, respectively. The writing process is carried out in several stages and it is controlled by optical fields of the resonator and laser. It is shown that, to achieve high writing probability, it is necessary to use high-Q resonators and to be able to suppress relaxation processes in quantum dots.

Characteristic-based algorithms for flows in thermo-chemical nonequilibrium

NASA Technical Reports Server (NTRS)

Walters, Robert W.; Cinnella, Pasquale; Slack, David C.; Halt, David

1990-01-01

A generalized finite-rate chemistry algorithm with Steger-Warming, Van Leer, and Roe characteristic-based flux splittings is presented in three-dimensional generalized coordinates for the Navier-Stokes equations. Attention is placed on convergence to steady-state solutions with fully coupled chemistry. Time integration schemes including explicit m-stage Runge-Kutta, implicit approximate-factorization, relaxation and LU decomposition are investigated and compared in terms of residual reduction per unit of CPU time. Practical issues such as code vectorization and memory usage on modern supercomputers are discussed.

A Lossless Multichannel Bio-Signal Compression Based on Low-Complexity Joint Coding Scheme for Portable Medical Devices

PubMed Central

Kim, Dong-Sun; Kwon, Jin-San

2014-01-01

Research on real-time health systems have received great attention during recent years and the needs of high-quality personal multichannel medical signal compression for personal medical product applications are increasing. The international MPEG-4 audio lossless coding (ALS) standard supports a joint channel-coding scheme for improving compression performance of multichannel signals and it is very efficient compression method for multi-channel biosignals. However, the computational complexity of such a multichannel coding scheme is significantly greater than that of other lossless audio encoders. In this paper, we present a multichannel hardware encoder based on a low-complexity joint-coding technique and shared multiplier scheme for portable devices. A joint-coding decision method and a reference channel selection scheme are modified for a low-complexity joint coder. The proposed joint coding decision method determines the optimized joint-coding operation based on the relationship between the cross correlation of residual signals and the compression ratio. The reference channel selection is designed to select a channel for the entropy coding of the joint coding. The hardware encoder operates at a 40 MHz clock frequency and supports two-channel parallel encoding for the multichannel monitoring system. Experimental results show that the compression ratio increases by 0.06%, whereas the computational complexity decreases by 20.72% compared to the MPEG-4 ALS reference software encoder. In addition, the compression ratio increases by about 11.92%, compared to the single channel based bio-signal lossless data compressor. PMID:25237900

Quantum attack-resistent certificateless multi-receiver signcryption scheme.

PubMed

Li, Huixian; Chen, Xubao; Pang, Liaojun; Shi, Weisong

2013-01-01

The existing certificateless signcryption schemes were designed mainly based on the traditional public key cryptography, in which the security relies on the hard problems, such as factor decomposition and discrete logarithm. However, these problems will be easily solved by the quantum computing. So the existing certificateless signcryption schemes are vulnerable to the quantum attack. Multivariate public key cryptography (MPKC), which can resist the quantum attack, is one of the alternative solutions to guarantee the security of communications in the post-quantum age. Motivated by these concerns, we proposed a new construction of the certificateless multi-receiver signcryption scheme (CLMSC) based on MPKC. The new scheme inherits the security of MPKC, which can withstand the quantum attack. Multivariate quadratic polynomial operations, which have lower computation complexity than bilinear pairing operations, are employed in signcrypting a message for a certain number of receivers in our scheme. Security analysis shows that our scheme is a secure MPKC-based scheme. We proved its security under the hardness of the Multivariate Quadratic (MQ) problem and its unforgeability under the Isomorphism of Polynomials (IP) assumption in the random oracle model. The analysis results show that our scheme also has the security properties of non-repudiation, perfect forward secrecy, perfect backward secrecy and public verifiability. Compared with the existing schemes in terms of computation complexity and ciphertext length, our scheme is more efficient, which makes it suitable for terminals with low computation capacity like smart cards.

Kinetic memory based on the enzyme-limited competition.

PubMed

Hatakeyama, Tetsuhiro S; Kaneko, Kunihiko

2014-08-01

Cellular memory, which allows cells to retain information from their environment, is important for a variety of cellular functions, such as adaptation to external stimuli, cell differentiation, and synaptic plasticity. Although posttranslational modifications have received much attention as a source of cellular memory, the mechanisms directing such alterations have not been fully uncovered. It may be possible to embed memory in multiple stable states in dynamical systems governing modifications. However, several experiments on modifications of proteins suggest long-term relaxation depending on experienced external conditions, without explicit switches over multi-stable states. As an alternative to a multistability memory scheme, we propose "kinetic memory" for epigenetic cellular memory, in which memory is stored as a slow-relaxation process far from a stable fixed state. Information from previous environmental exposure is retained as the long-term maintenance of a cellular state, rather than switches over fixed states. To demonstrate this kinetic memory, we study several models in which multimeric proteins undergo catalytic modifications (e.g., phosphorylation and methylation), and find that a slow relaxation process of the modification state, logarithmic in time, appears when the concentration of a catalyst (enzyme) involved in the modification reactions is lower than that of the substrates. Sharp transitions from a normal fast-relaxation phase into this slow-relaxation phase are revealed, and explained by enzyme-limited competition among modification reactions. The slow-relaxation process is confirmed by simulations of several models of catalytic reactions of protein modifications, and it enables the memorization of external stimuli, as its time course depends crucially on the history of the stimuli. This kinetic memory provides novel insight into a broad class of cellular memory and functions. In particular, applications for long-term potentiation are discussed, including dynamic modifications of calcium-calmodulin kinase II and cAMP-response element-binding protein essential for synaptic plasticity.

Complex Conjugated certificateless-based signcryption with differential integrated factor for secured message communication in mobile network

PubMed Central

Rajagopalan, S. P.

2017-01-01

Certificateless-based signcryption overcomes inherent shortcomings in traditional Public Key Infrastructure (PKI) and Key Escrow problem. It imparts efficient methods to design PKIs with public verifiability and cipher text authenticity with minimum dependency. As a classic primitive in public key cryptography, signcryption performs validity of cipher text without decryption by combining authentication, confidentiality, public verifiability and cipher text authenticity much more efficiently than the traditional approach. In this paper, we first define a security model for certificateless-based signcryption called, Complex Conjugate Differential Integrated Factor (CC-DIF) scheme by introducing complex conjugates through introduction of the security parameter and improving secured message distribution rate. However, both partial private key and secret value changes with respect to time. To overcome this weakness, a new certificateless-based signcryption scheme is proposed by setting the private key through Differential (Diff) Equation using an Integration Factor (DiffEIF), minimizing computational cost and communication overhead. The scheme is therefore said to be proven secure (i.e. improving the secured message distributing rate) against certificateless access control and signcryption-based scheme. In addition, compared with the three other existing schemes, the CC-DIF scheme has the least computational cost and communication overhead for secured message communication in mobile network. PMID:29040290

Complex Conjugated certificateless-based signcryption with differential integrated factor for secured message communication in mobile network.

PubMed

Alagarsamy, Sumithra; Rajagopalan, S P

2017-01-01

Certificateless-based signcryption overcomes inherent shortcomings in traditional Public Key Infrastructure (PKI) and Key Escrow problem. It imparts efficient methods to design PKIs with public verifiability and cipher text authenticity with minimum dependency. As a classic primitive in public key cryptography, signcryption performs validity of cipher text without decryption by combining authentication, confidentiality, public verifiability and cipher text authenticity much more efficiently than the traditional approach. In this paper, we first define a security model for certificateless-based signcryption called, Complex Conjugate Differential Integrated Factor (CC-DIF) scheme by introducing complex conjugates through introduction of the security parameter and improving secured message distribution rate. However, both partial private key and secret value changes with respect to time. To overcome this weakness, a new certificateless-based signcryption scheme is proposed by setting the private key through Differential (Diff) Equation using an Integration Factor (DiffEIF), minimizing computational cost and communication overhead. The scheme is therefore said to be proven secure (i.e. improving the secured message distributing rate) against certificateless access control and signcryption-based scheme. In addition, compared with the three other existing schemes, the CC-DIF scheme has the least computational cost and communication overhead for secured message communication in mobile network.

Paramagnetic Gd IIIFe III heterobimetallic complexes of DTPA-bis-salicylamide

NASA Astrophysics Data System (ADS)

Aime, S.; Botta, M.; Fasano, M.; Terreno, E.

1993-08-01

The reaction between DTPA (diethylenetriaminepenta-acetic acid)-anhydride and p-aminosalicylic acid (PAS) affords a novel ligand, [DTPA(PAS) 2], able to form stable heterobimetallic complexes with Gd 3+ and Fe 3+ ions. The lanthanide ion occupies an internal coordination cage formed by three nitrogen atoms, two carboxylate and two carboxoamido groups of the ligand, whereas the outer salicylic moieties form stable chelate rings with Fe III ions. The stoichiometry of the resulting heterobimetallic complexes, established by measurements of water proton relaxation enhancement, is [(H 2O)-Gd-DTPA(PAS) 2] 2-Fe(H 2O) 2 or [(H 2O)-Gd-DTPA(PAS) 2] 3-Fe depending on the pH of the aqueous solution. The individual contributions to the observed relaxation enhancement from Gd 3+ and Fe 3+ paramagnetic ions have been clearly distinguished and analysed.

Using wood creep data to discuss the contribution of cell-wall reinforcing material.

PubMed

Gril, Joseph; Hunt, David; Thibaut, Bernard

2004-01-01

Longitudinal four-point creep bending tests were performed on small clear-wood spruce specimens having various microfibrillar angles. Cell-wall compliance was deduced from macroscopic data by accounting for porosity. Time-dependent compliance was converted into complex compliance and rigidity using the value and the slope of the compliance versus logarithm of time. Complex rigidity plots of all specimens, for the time range 10(3)-10(6) s, could be superimposed by a horizontal shift depending on the microfibrillar angle. The shape of complex trajectories allowed a decomposition of the cell-wall relaxation modulus as the sum of an elastic contribution function of the microfibrillar angle and a time-dependent term unrelated to it, and suggested a discussion on the contribution of the various cell-wall layers to the observed relaxation process.

Different structure of the complexes of two cytochrome P-450 isozymes with acetanilide by 1H-NMR relaxation and spectrophotometry.

PubMed

Woldman YaYu; Weiner, L M; Lyakhovich, V V

1993-05-28

The functional and spectral characteristics of the interaction of acetanilide with phenobarbital- and methylcholanthrene- induced rat liver microsomes, as well as with corresponding major isozymes (cytochromes P-450b and P-450c) have been compared. The magnitude of the reverse 1st type binding spectra proved to be negatively correlated with the acetanilide oxidation on isozymes under study. The data on paramagnetic relaxation of acetanilide protons in the presence of P-450 have shown the structure of the enzyme-substrate complex to be different for two isozymes, acetanilide molecule being closer to Fe ion in the active site in the case of P-450c, which is active towards acetanilide oxidation. For the P-450c-acetanilide complex the group oxidized (phenyl) is the closest to Fe ion.

Dielectric relaxation of 1,2,6-hexanetriol at frequencies from 1 mHz to 10 MHz and at pressures to 1 GPa

NASA Astrophysics Data System (ADS)

Forsman, Hans

The complex permittivity of supercooled 1,2,6-hexanetriol has been studied at frequencies from 1 mHz to 10 MHz at pressures up to 1 GPa and at the temperatures 238 K, 248 K and 258 K. The dielectric loss peak is significantly broadened with increasing pressure. A numerical fitting routine has been developed to analyse the results in terms of the Dissado and Hill (DH) cooperative cluster model for relaxation. The peak broadening is explicitly expressed by the shape parameters of the DH theory which are associated with a change in correlation between neighbouring molecules. The relaxation results are also analysed using the Davidson and Cole function. The results of 1,2,6-hexanetriol at high pressure are compared with corresponding data for glycerol. It is found that 1,2,6-hexanetriol exhibits a higher degree of cooperative relaxation according to the DH theory, has a lower static dielectric susceptibility and has a longer characteristic relaxation time than glycerol.

Location and magnetic relaxation properties of the stable tyrosine radical in photosystem II.

PubMed

Innes, J B; Brudvig, G W

1989-02-07

Dipolar interactions with neighboring metal ions can cause enhanced spin-lattice relaxation of free radicals. We have applied the theory of dipolar relaxation enhancement and shown that the dependence of the enhanced relaxation on the protein structure surrounding the free radical can be used to obtain distances from the free radical to the protein surface. To test the theoretical predictions, we have examined the effect of added Dy3+ complexes on the microwave power saturation of free radicals in two protein complexes of known structure: myoglobin nitroxide and the reaction center from Rhodobacter sphaeroides. Three cases have been considered: (1) metal ions bound to a specific site, (2) metal ions bound randomly over the protein surface, and (3) metal ions distributed randomly in solution. Only case 3, which assumes no specific binding, gave good agreement between the distances obtained by using the two model systems. The effect of added Dy3+ complexes on the microwave power saturation of signal IIslow from photosystem II (PSII) was used to determine the location of the stable tyrosine radical giving rise to signal IIslow. Assuming that the surface of a membrane-bound protein can be approximated as planar, we have obtained distances from the tyrosine radical to the membrane surface in thylakoids, in PSII membranes, and in Tris-washed PSII membranes. The distances we have determined are in good agreement with those predicted on the basis of a structural homology between the D1 and D2 subunits of PSII and the structurally characterized L and M subunits of the reaction center from purple non-sulfur bacteria. We have also examined the temperature dependence of the microwave power at half-saturation (P1/2) of signal IIslow from 4 to 200 K in dark-adapted PSII membranes. Above 70 K, the P1/2 increases as T2.5, which is consistent with a Raman relaxation mechanism.(ABSTRACT TRUNCATED AT 250 WORDS)

Interconversion algorithm between mechanical and dielectric relaxation measurements for acetate of cis- and trans-2-phenyl-5-hydroxymethyl-1,3-dioxane.

PubMed

Garcia-Bernabé, A; Lidón-Roger, J V; Sanchis, M J; Díaz-Calleja, R; del Castillo, L F

2015-10-01

The dielectric and mechanical spectroscopies of acetate of cis- and trans-2-phenyl-5-hydroxymethyl-1,3-dioxane are reported in the frequency domain from 10(-2) to 10(6)Hz. This ester has been selected in this study for its predominant α relaxation with regard to the β relaxation, which can be neglected. This study consists of determining an interconversion algorithm between dielectric and mechanical measurements, given by using a relation between rotational and translational complex viscosities. These important viscosities were obtained from measures of the dielectric complex permittivity and by dynamic mechanical analysis, respectively. The definitions of rotational and translational viscosities were evaluated by means of fractional calculus, by using the fit parameters of the Havriliak-Negami empirical model obtained in the dielectric and mechanical characterization of the α relaxation. This interconversion algorithm is a generalization of the break of the Stokes-Einstein-Debye relationship. It uses a power law with an exponent defined as the shape factor, which modifies the translational viscosity. Two others factors are introduced for the interconversion, a shift factor, which displaces the translational viscosity in the frequency domain, and a scale factor, which makes equal values of the two viscosities. In this paper, the shape factor has been identified as the relation between the slopes of the moduli of the complex viscosities at higher frequency. This is interpreted as the degree of kinetic coupling between the molecular rotation and translational movements. Alternatively, another interconversion algorithm has been expressed by means of dielectric and mechanical moduli.

Optimally Distributed Kalman Filtering with Data-Driven Communication †

PubMed Central

Dormann, Katharina

2018-01-01

For multisensor data fusion, distributed state estimation techniques that enable a local processing of sensor data are the means of choice in order to minimize storage and communication costs. In particular, a distributed implementation of the optimal Kalman filter has recently been developed. A significant disadvantage of this algorithm is that the fusion center needs access to each node so as to compute a consistent state estimate, which requires full communication each time an estimate is requested. In this article, different extensions of the optimally distributed Kalman filter are proposed that employ data-driven transmission schemes in order to reduce communication expenses. As a first relaxation of the full-rate communication scheme, it can be shown that each node only has to transmit every second time step without endangering consistency of the fusion result. Also, two data-driven algorithms are introduced that even allow for lower transmission rates, and bounds are derived to guarantee consistent fusion results. Simulations demonstrate that the data-driven distributed filtering schemes can outperform a centralized Kalman filter that requires each measurement to be sent to the center node. PMID:29596392

Impedance spectral analysis and scaling behavior of Mn2+-Si4+ substituted Mn-Zn ferrites

NASA Astrophysics Data System (ADS)

Vasoya, N. H.; Saija, K. G.; Dolia, S. N.; Jha, Prafulla K.; Modi, K. B.

2017-11-01

This communication reports complex impedance (Z *  =  Z‧  -  iZ″) spectral analysis of polycrystalline spinel ferrite system, Mn0.7+x Zn0.3Si x Fe2-2x O4 (x  =  0.0-0.3), synthesized by a solid-state reaction route over the broad frequency (f  =  20 Hz-1 MHz) and temperature (T  =  300-673 K) ranges. Variation of Z‧(f, T) showing a typical negative temperature coefficient of resistant type behavior. Cole-Cole plots (Z″ versus Z‧) have been used to determine grain and grain boundary resistances, capacitances, relaxation frequencies and relaxation times. Relaxation time is found to decrease with temperature and it obeys the Arrhenius relationship. The corresponding activation energy values are found to be about ~0.6 eV suggesting conduction due to the polaron hopping based on the electron carriers. Evidence of the components from both localized and delocalized relaxations is observed. The scaling of Z″/Z max by using f max as a scaling parameter is more successful as compared to that carried out using σ dc as a scaling quantity. The results revealed that the complex dielectric parameters and structure of the ferrite ceramics are strongly coupled properties.

Desolvation-Driven 100-Fold Slow-down of Tunneling Relaxation Rate in Co(II)-Dy(III) Single-Molecule Magnets through a Single-Crystal-to-Single-Crystal Process

NASA Astrophysics Data System (ADS)

Liu, Jun-Liang; Wu, Jie-Yi; Huang, Guo-Zhang; Chen, Yan-Cong; Jia, Jian-Hua; Ungur, Liviu; Chibotaru, Liviu F.; Chen, Xiao-Ming; Tong, Ming-Liang

2015-11-01

Single-molecule magnets (SMMs) are regarded as a class of promising materials for spintronic and ultrahigh-density storage devices. Tuning the magnetic dynamics of single-molecule magnets is a crucial challenge for chemists. Lanthanide ions are not only highly magnetically anisotropic but also highly sensitive to the changes in the coordination environments. We developed a feasible approach to understand parts of the magneto-structure correlations and propose to regulate the relaxation behaviors via rational design. A series of Co(II)-Dy(III)-Co(II) complexes were obtained using in situ synthesis; in this system of complexes, the relaxation dynamics can be greatly improved, accompanied with desolvation, via single-crystal to single-crystal transformation. The effective energy barrier can be increased from 293 cm-1 (422 K) to 416 cm-1 (600 K), and the tunneling relaxation time can be grown from 8.5 × 10-4 s to 7.4 × 10-2 s. These remarkable improvements are due to the change in the coordination environments of Dy(III) and Co(II). Ab initio calculations were performed to better understand the magnetic dynamics.

Advances In High Temperature (Viscoelastoplastic) Material Modeling for Thermal Structural Analysis

NASA Technical Reports Server (NTRS)

Arnold, Steven M.; Saleeb, Atef F.

2005-01-01

Typical High Temperature Applications High Temperature Applications Demand High Performance Materials: 1) Complex Thermomechanical Loading; 2) Complex Material response requires Time-Dependent/Hereditary Models: Viscoelastic/Viscoplastic; and 3) Comprehensive Characterization (Tensile, Creep, Relaxation) for a variety of material systems.

Spin dynamics in the single-ion magnet [Er(W5O18) 2 ] 9 -

NASA Astrophysics Data System (ADS)

Mariani, M.; Borsa, F.; Graf, M. J.; Sanna, S.; Filibian, M.; Orlando, T.; Sabareesh, K. P. V.; Cardona-Serra, S.; Coronado, E.; Lascialfari, A.

2018-04-01

In this work we present a detailed NMR and μ+SR investigation of the spin dynamics in the new hydrated sodium salt containing the single-ion magnet [Er(W5O18) 2 ] 9 -. The 1HNMR absorption spectra at various applied magnetic fields present a line broadening on decreasing temperature which indicates a progressive spin freezing of the single-molecule magnetic moments. The onset of quasistatic local magnetic fields, due to spin freezing, is observed also in the muon relaxation curves at low temperature. Both techniques yield a local field distribution of the order of 0.1-0.2 T, which appears to be of dipolar origin. On decreasing the temperature, a gradual loss of the 1HNMR signal intensity is observed, a phenomenon known as wipe-out effect. The effect is analyzed quantitatively on the basis of a simple model which relies on the enhancement of the NMR spin-spin, T2-1, relaxation rate due to the slowing down of the magnetic fluctuations. Measurements of spin-lattice relaxation rate T1-1 for 1HNMR and of the muon longitudinal relaxation rate λ show an increase as the temperature is lowered. However, while for the NMR case the signal is lost before reaching the very slow fluctuation region, the muon spin-lattice relaxation λ can be followed until very low temperatures and the characteristic maximum, reached when the electronic spin fluctuation frequency becomes of the order of the muon Larmor frequency, can be observed. At high temperatures, the data can be well reproduced with a simple model based on a single correlation time τ =τ0exp (Δ /T ) for the magnetic fluctuations. However, to fit the relaxation data for both NMR and μ+SR over the whole temperature and magnetic field range, one has to use a more detailed model that takes into account spin-phonon transitions among the E r3 + magnetic sublevels. A good agreement for both proton NMR and μ+SR relaxation is obtained, which confirms the validity of the energy level scheme previously calculated from an effective crystal field Hamiltonian.

Structural and parameteric uncertainty quantification in cloud microphysics parameterization schemes

NASA Astrophysics Data System (ADS)

van Lier-Walqui, M.; Morrison, H.; Kumjian, M. R.; Prat, O. P.; Martinkus, C.

2017-12-01

Atmospheric model parameterization schemes employ approximations to represent the effects of unresolved processes. These approximations are a source of error in forecasts, caused in part by considerable uncertainty about the optimal value of parameters within each scheme -- parameteric uncertainty. Furthermore, there is uncertainty regarding the best choice of the overarching structure of the parameterization scheme -- structrual uncertainty. Parameter estimation can constrain the first, but may struggle with the second because structural choices are typically discrete. We address this problem in the context of cloud microphysics parameterization schemes by creating a flexible framework wherein structural and parametric uncertainties can be simultaneously constrained. Our scheme makes no assuptions about drop size distribution shape or the functional form of parametrized process rate terms. Instead, these uncertainties are constrained by observations using a Markov Chain Monte Carlo sampler within a Bayesian inference framework. Our scheme, the Bayesian Observationally-constrained Statistical-physical Scheme (BOSS), has flexibility to predict various sets of prognostic drop size distribution moments as well as varying complexity of process rate formulations. We compare idealized probabilistic forecasts from versions of BOSS with varying levels of structural complexity. This work has applications in ensemble forecasts with model physics uncertainty, data assimilation, and cloud microphysics process studies.

A power-efficient ZF precoding scheme for multi-user indoor visible light communication systems

NASA Astrophysics Data System (ADS)

Zhao, Qiong; Fan, Yangyu; Deng, Lijun; Kang, Bochao

2017-02-01

In this study, we propose a power-efficient ZF precoding scheme for visible light communication (VLC) downlink multi-user multiple-input-single-output (MU-MISO) systems, which incorporates the zero-forcing (ZF) and the characteristics of VLC systems. The main idea of this scheme is that the channel matrix used to perform pseudoinverse comes from the set of optical Access Points (APs) shared by more than one user, instead of the set of all involved serving APs as the existing ZF precoding schemes often used. By doing this, the waste of power, which is caused by the transmission of one user's data in the un-serving APs, can be avoided. In addition, the size of the channel matrix needs to perform pseudoinverse becomes smaller, which helps to reduce the computation complexity. Simulation results in two scenarios show that the proposed ZF precoding scheme has higher power efficiency, better bit error rate (BER) performance and lower computation complexity compared with traditional ZF precoding schemes.

Finite Volume Element (FVE) discretization and multilevel solution of the axisymmetric heat equation

NASA Astrophysics Data System (ADS)

Litaker, Eric T.

1994-12-01

The axisymmetric heat equation, resulting from a point-source of heat applied to a metal block, is solved numerically; both iterative and multilevel solutions are computed in order to compare the two processes. The continuum problem is discretized in two stages: finite differences are used to discretize the time derivatives, resulting is a fully implicit backward time-stepping scheme, and the Finite Volume Element (FVE) method is used to discretize the spatial derivatives. The application of the FVE method to a problem in cylindrical coordinates is new, and results in stencils which are analyzed extensively. Several iteration schemes are considered, including both Jacobi and Gauss-Seidel; a thorough analysis of these schemes is done, using both the spectral radii of the iteration matrices and local mode analysis. Using this discretization, a Gauss-Seidel relaxation scheme is used to solve the heat equation iteratively. A multilevel solution process is then constructed, including the development of intergrid transfer and coarse grid operators. Local mode analysis is performed on the components of the amplification matrix, resulting in the two-level convergence factors for various combinations of the operators. A multilevel solution process is implemented by using multigrid V-cycles; the iterative and multilevel results are compared and discussed in detail. The computational savings resulting from the multilevel process are then discussed.

Single and Double ITCZ in Aqua-Planet Models with Globally and Temporally Uniform Sea Surface Temperature and Solar Insolation: An Interpretation

NASA Technical Reports Server (NTRS)

Chao, Winston C.; Chen, Baode; Lau, William K. M. (Technical Monitor)

2002-01-01

Previous studies (Chao 2000, Chao and Chen 2001, Kirtman and Schneider 2000, Sumi 1992) have shown that, by means of one of several model design changes, the structure of the ITCZ in an aqua-planet model with globally uniform SST and solar angle (U-SST-SA) can change between a single ITCZ at the equator and a double ITCZ straddling the equator. These model design changes include switching to a different cumulus parameterization scheme (e.g., from relaxed Arakawa Schubert scheme (RAS) to moist convective adjustment scheme (MCA)), changes within the cumulus parameterization scheme, and changes in other aspects of the model, such as horizontal resolution. Sometimes only one component of the double ITCZ shows up; but still this is an ITCZ away from the equator, quite distinct from a single ITCZ over the equator. Since these model results were obtained by different investigators using different models which have yielded reasonable general circulation, they are considered as reliable. Chao and Chen (2001; hereafter CC01) have made an initial attempt to interpret these findings based on the concept of rotational ITCZ attractors that they introduced. The purpose of this paper is to offer a more complete interpretation.

Dielectric relaxation in AC powder electroluminescent devices

NASA Astrophysics Data System (ADS)

Zhang, Shuai; Su, Haibin; Tan, Chuan Seng; Wong, Terence Kin Shun; Teo, Ronnie Jin Wah

2017-01-01

The dielectric properties of AC powder electroluminescent devices were measured and analyzed using complex impedance spectroscopy to determine the relaxation processes occurring within the devices. The relaxation processes identified were ascribed to the electrode polarization caused by ion accumulation at the electrode/resin interfaces, the Maxwell-Wagner-Sillars effects at the (ZnS or BaTiO3) particle/resin interfaces, and the dipolar reorientation of polymer chains in the resin matrix. Each relaxation process was represented by its corresponding equivalent circuit component. Space charge polarization at the electrodes were represented by a Warburg element, a resistor, and a constant phase element. The resin matrix, ZnS/resin and BaTiO3/resin interfaces could each be modeled by a resistor and a capacitor in parallel. The simulated equivalent circuits for three different printed structures showed good fitting with their experimental impedance results.

Using 20-million-year-old amber to test the super-Arrhenius behaviour of glass-forming systems.

PubMed

Zhao, Jing; Simon, Sindee L; McKenna, Gregory B

2013-01-01

Fossil amber offers the opportunity to investigate the dynamics of glass-forming materials far below the nominal glass transition temperature. This is important in the context of classical theory, as well as some new theories that challenge the idea of an 'ideal' glass transition. Here we report results from calorimetric and stress relaxation experiments using a 20-million-year-old Dominican amber. By performing the stress relaxation experiments in a step-wise fashion, we measured the relaxation time at each temperature and, above the fictive temperature of this 20-million-year-old glass, this is an upper bound to the equilibrium relaxation time. The results deviate dramatically from the expectation of classical theory and are consistent with some modern ideas, in which the diverging timescale signature of complex fluids disappears below the glass transition temperature.

Strategies for the preparation of bifunctional gadolinium(III) chelators

PubMed Central

Frullano, Luca; Caravan, Peter

2012-01-01

The development of gadolinium chelators that can be easily and readily linked to various substrates is of primary importance for the development high relaxation efficiency and/or targeted magnetic resonance imaging (MRI) contrast agents. Over the last 25 years a large number of bifunctional chelators have been prepared. For the most part, these compounds are based on ligands that are already used in clinically approved contrast agents. More recently, new bifunctional chelators have been reported based on complexes that show a more potent relaxation effect, faster complexation kinetics and in some cases simpler synthetic procedures. This review provides an overview of the synthetic strategies used for the preparation of bifunctional chelators for MRI applications. PMID:22375102

A Low Spin Manganese(IV) Nitride Single Molecule Magnet

PubMed Central

Ding, Mei; Cutsail, George E.; Aravena, Daniel; Amoza, Martín; Rouzières, Mathieu; Dechambenoit, Pierre; Losovyj, Yaroslav; Pink, Maren

2016-01-01

Structural, spectroscopic and magnetic methods have been used to characterize the tris(carbene)borate compound PhB(MesIm)3Mn≡N as a four-coordinate manganese(IV) complex with a low spin (S = 1/2) configuration. The slow relaxation of the magnetization in this complex, i.e. its single-molecule magnet (SMM) properties, is revealed under an applied dc field. Multireference quantum mechanical calculations indicate that this SMM behavior originates from an anisotropic ground doublet stabilized by spin-orbit coupling. Consistent theoretical and experiment data show that the resulting magnetization dynamics in this system is dominated by ground state quantum tunneling, while its temperature dependence is influenced by Raman relaxation. PMID:27746891

Overdamping by weakly coupled environments

NASA Astrophysics Data System (ADS)

Esposito, Massimiliano; Haake, Fritz

2005-12-01

A quantum system weakly interacting with a fast environment usually undergoes a relaxation with complex frequencies whose imaginary parts are damping rates quadratic in the coupling to the environment in accord with Fermi’s “golden rule.” We show for various models (spin damped by harmonic-oscillator or random-matrix baths, quantum diffusion, and quantum Brownian motion) that upon increasing the coupling up to a critical value still small enough to allow for weak-coupling Markovian master equations, a different relaxation regime can occur. In that regime, complex frequencies lose their real parts such that the process becomes overdamped. Our results call into question the standard belief that overdamping is exclusively a strong coupling feature.

Increasing sensitivity of pulse EPR experiments using echo train detection schemes.

PubMed

Mentink-Vigier, F; Collauto, A; Feintuch, A; Kaminker, I; Tarle, V; Goldfarb, D

2013-11-01

Modern pulse EPR experiments are routinely used to study the structural features of paramagnetic centers. They are usually performed at low temperatures, where relaxation times are long and polarization is high, to achieve a sufficient Signal/Noise Ratio (SNR). However, when working with samples whose amount and/or concentration are limited, sensitivity becomes an issue and therefore measurements may require a significant accumulation time, up to 12h or more. As the detection scheme of practically all pulse EPR sequences is based on the integration of a spin echo--either primary, stimulated or refocused--a considerable increase in SNR can be obtained by replacing the single echo detection scheme by a train of echoes. All these echoes, generated by Carr-Purcell type sequences, are integrated and summed together to improve the SNR. This scheme is commonly used in NMR and here we demonstrate its applicability to a number of frequently used pulse EPR experiments: Echo-Detected EPR, Davies and Mims ENDOR (Electron-Nuclear Double Resonance), DEER (Electron-Electron Double Resonance|) and EDNMR (Electron-Electron Double Resonance (ELDOR)-Detected NMR), which were combined with a Carr-Purcell-Meiboom-Gill (CPMG) type detection scheme at W-band. By collecting the transient signal and integrating a number of refocused echoes, this detection scheme yielded a 1.6-5 folds SNR improvement, depending on the paramagnetic center and the pulse sequence applied. This improvement is achieved while keeping the experimental time constant and it does not introduce signal distortion. Copyright © 2013 Elsevier Inc. All rights reserved.

Imaging complex objects using learning tomography

NASA Astrophysics Data System (ADS)

Lim, JooWon; Goy, Alexandre; Shoreh, Morteza Hasani; Unser, Michael; Psaltis, Demetri

2018-02-01

Optical diffraction tomography (ODT) can be described using the scattering process through an inhomogeneous media. An inherent nonlinearity exists relating the scattering medium and the scattered field due to multiple scattering. Multiple scattering is often assumed to be negligible in weakly scattering media. This assumption becomes invalid as the sample gets more complex resulting in distorted image reconstructions. This issue becomes very critical when we image a complex sample. Multiple scattering can be simulated using the beam propagation method (BPM) as the forward model of ODT combined with an iterative reconstruction scheme. The iterative error reduction scheme and the multi-layer structure of BPM are similar to neural networks. Therefore we refer to our imaging method as learning tomography (LT). To fairly assess the performance of LT in imaging complex samples, we compared LT with the conventional iterative linear scheme using Mie theory which provides the ground truth. We also demonstrate the capacity of LT to image complex samples using experimental data of a biological cell.

Secret information reconciliation based on punctured low-density parity-check codes for continuous-variable quantum key distribution

NASA Astrophysics Data System (ADS)

Jiang, Xue-Qin; Huang, Peng; Huang, Duan; Lin, Dakai; Zeng, Guihua

2017-02-01

Achieving information theoretic security with practical complexity is of great interest to continuous-variable quantum key distribution in the postprocessing procedure. In this paper, we propose a reconciliation scheme based on the punctured low-density parity-check (LDPC) codes. Compared to the well-known multidimensional reconciliation scheme, the present scheme has lower time complexity. Especially when the chosen punctured LDPC code achieves the Shannon capacity, the proposed reconciliation scheme can remove the information that has been leaked to an eavesdropper in the quantum transmission phase. Therefore, there is no information leaked to the eavesdropper after the reconciliation stage. This indicates that the privacy amplification algorithm of the postprocessing procedure is no more needed after the reconciliation process. These features lead to a higher secret key rate, optimal performance, and availability for the involved quantum key distribution scheme.

Calix[4]arenes as selective extracting agents. An NMR dynamic and conformational investigation of the lanthanide(III) and thorium(IV) complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lambert, B.; Jacques, V.; Shivanyuk, A.

The lanthanide and Th{sup 4+} complexes with calix[4]arene ligands substituted either on the narrow or at the wide rim by four coordinating groups behave totally differently as shown by an NMR investigation of the dia- and paramagnetic complexes. Solutions of complexes were prepared by reacting anhydrous metal perchlorate salts with the ligands in dry acetonitrile (CAUTION). Relaxation time T{sub 1} titrations of acetonitrile solutions of Gd{sup 3+} by calixarenes indicate that ligands substituted on the narrow rim form stable 1:1 complexes whether they feature four amide groups (1) or four phosphine oxide functions. In contrast, a ligand substituted by fourmore » (carbamoylmethyl)-diphenylphosphine oxide moieties on the wide rim (3) and its derivatives form polymeric species even at a 1:1 ligand/metal concentration ratio. Nuclear magnetic relaxation dispersion (NMRD) curves (relaxation rates 1/T{sub 1} vs magnetic field strength) of Gd{sup 3+}, Gd{sup 3+}{center_dot}1 and Gd{sup 3+}{center_dot}3 perchlorates in acetonitrile are analyzed by an extended version of the Solomon-Bloembergen-Morgan equations. A comparison of the calculated rotational correlation times {tau}{sub r} shows that ligand 3 forms oligomeric Gd{sup 3+} species. The chelates of ligand 1 are axially symmetric (C{sub 4} symmetry), and the paramagnetic shifts induced by the Yb{sup 3+} ion are accounted for quantitatively. The addition of water or of nitrate ions does not modify the geometry of the complex. The metal chelates of 3 and its derivatives adopt a C{sub 2} symmetry, and the paramagnetic shifts are interpreted on a semiquantitative basis only. Water and NO{sub 3}{sup {minus}} ions completely labilize the complexes of the heavy lanthanides. The very high selectivity of ligand 3 through the lanthanide series stems from a complex interplay of factors.« less

High Order Discontinuous Gelerkin Methods for Convection Dominated Problems with Application to Aeroacoustics

NASA Technical Reports Server (NTRS)

Shu, Chi-Wang

2000-01-01

This project is about the investigation of the development of the discontinuous Galerkin finite element methods, for general geometry and triangulations, for solving convection dominated problems, with applications to aeroacoustics. On the analysis side, we have studied the efficient and stable discontinuous Galerkin framework for small second derivative terms, for example in Navier-Stokes equations, and also for related equations such as the Hamilton-Jacobi equations. This is a truly local discontinuous formulation where derivatives are considered as new variables. On the applied side, we have implemented and tested the efficiency of different approaches numerically. Related issues in high order ENO and WENO finite difference methods and spectral methods have also been investigated. Jointly with Hu, we have presented a discontinuous Galerkin finite element method for solving the nonlinear Hamilton-Jacobi equations. This method is based on the RungeKutta discontinuous Galerkin finite element method for solving conservation laws. The method has the flexibility of treating complicated geometry by using arbitrary triangulation, can achieve high order accuracy with a local, compact stencil, and are suited for efficient parallel implementation. One and two dimensional numerical examples are given to illustrate the capability of the method. Jointly with Hu, we have constructed third and fourth order WENO schemes on two dimensional unstructured meshes (triangles) in the finite volume formulation. The third order schemes are based on a combination of linear polynomials with nonlinear weights, and the fourth order schemes are based on combination of quadratic polynomials with nonlinear weights. We have addressed several difficult issues associated with high order WENO schemes on unstructured mesh, including the choice of linear and nonlinear weights, what to do with negative weights, etc. Numerical examples are shown to demonstrate the accuracies and robustness of the methods for shock calculations. Jointly with P. Montarnal, we have used a recently developed energy relaxation theory by Coquel and Perthame and high order weighted essentially non-oscillatory (WENO) schemes to simulate the Euler equations of real gas. The main idea is an energy decomposition under the form epsilon = epsilon(sub 1) + epsilon(sub 2), where epsilon(sub 1) is associated with a simpler pressure law (gamma)-law in this paper) and the nonlinear deviation epsilon(sub 2) is convected with the flow. A relaxation process is performed for each time step to ensure that the original pressure law is satisfied. The necessary characteristic decomposition for the high order WENO schemes is performed on the characteristic fields based on the epsilon(sub l) gamma-law. The algorithm only calls for the original pressure law once per grid point per time step, without the need to compute its derivatives or any Riemann solvers. Both one and two dimensional numerical examples are shown to illustrate the effectiveness of this approach.

Development of an Automatic Grid Generator for Multi-Element High-Lift Wings

NASA Technical Reports Server (NTRS)

Eberhardt, Scott; Wibowo, Pratomo; Tu, Eugene

1996-01-01

The procedure to generate the grid around a complex wing configuration is presented in this report. The automatic grid generation utilizes the Modified Advancing Front Method as a predictor and an elliptic scheme as a corrector. The scheme will advance the surface grid one cell outward and the newly obtained grid is corrected using the Laplace equation. The predictor-corrector step ensures that the grid produced will be smooth for every configuration. The predictor-corrector scheme is extended for a complex wing configuration. A new technique is developed to deal with the grid generation in the wing-gaps and on the flaps. It will create the grids that fill the gap on the wing surface and the gap created by the flaps. The scheme recognizes these configurations automatically so that minimal user input is required. By utilizing an appropriate sequence in advancing the grid points on a wing surface, the automatic grid generation for complex wing configurations is achieved.

A cut-cell immersed boundary technique for fire dynamics simulation

NASA Astrophysics Data System (ADS)

Vanella, Marcos; McDermott, Randall; Forney, Glenn

2015-11-01

Fire simulation around complex geometry is gaining increasing attention in performance based design of fire protection systems, fire-structure interaction and pollutant transport in complex terrains, among others. This presentation will focus on our present effort in improving the capability of FDS (Fire Dynamics Simulator, developed at the Fire Research Division, NIST. https://github.com/firemodels/fds-smv) to represent fire scenarios around complex bodies. Velocities in the vicinity of the bodies are reconstructed using a classical immersed boundary scheme (Fadlun and co-workers, J. Comput. Phys., 161:35-60, 2000). Also, a conservative treatment of scalar transport equations (i.e. for chemical species) will be presented. In our method, discrete conservation and no penetration of species across solid boundaries are enforced using a cut-cell finite volume scheme. The small cell problem inherent to the method is tackled using explicit-implicit domain decomposition for scalar, within the FDS time integration scheme. Some details on the derivation, implementation and numerical tests of this numerical scheme will be discussed.

Electrical properties and dielectric spectroscopy of Ar{sup +} implanted polycarbonate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chawla, Mahak, E-mail: mahak.chawla@gmail.com; Shekhawat, Nidhi; Aggarwal, Sanjeev

2015-05-15

The aim of the present paper is to study the effect of argon ion implantation on electrical and dielectric properties of polycarbonate. Specimens were implanted with 130 keV Ar{sup +} ions in the fluence ranging from 1×10{sup 14} to 1×10{sup 16} ions cm{sup −2}. The beam current used was ∼0.40 µA cm{sup −2}. The electrical conduction behaviour of virgin and Ar{sup +} implanted polycarbonate specimens have been studied through current-voltage (I-V characteristic) measurements. It has been observed that after implantation conductivity increases with increasing ion fluence. The dielectric spectroscopy of these specimens has been done in the frequency range of 100 kHz-100 MHz.more » Relaxation processes were studied by Cole-Cole plot of complex permittivity (real part of complex permittivity, ε′ vs. imaginary part of complex permittivity, ε″). The Cole-Cole plots have also been used to determine static dielectric constant (ε{sub s}), optical dielectric constant (ε{sub ∞}), spreading factor (α), average relaxation time (τ{sub 0}) and molecular relaxation time (τ). The dielectric behaviour has been found to be significantly affected due to Ar{sup +} implantation. The possible correlation between this behaviour and the changes induced by the implantation has been discussed.« less

Trapping-charging ability and electrical properties study of amorphous insulator by dielectric spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mekni, Omar, E-mail: omarmekni-lmop@yahoo.fr; Arifa, Hakim; Askri, Besma

2014-09-14

Usually, the trapping phenomenon in insulating materials is studied by injecting charges using a Scanning Electron Microscope. In this work, we use the dielectric spectroscopy technique for showing a correlation between the dielectric properties and the trapping-charging ability of insulating materials. The evolution of the complex permittivity (real and imaginary parts) as a function of frequency and temperature reveals different types of relaxation according to the trapping ability of the material. We found that the space charge relaxation at low frequencies affects the real part of the complex permittivity ε{sup ´} and the dissipation factor Tan(δ). We prove that themore » evolution of the imaginary part of the complex permittivity against temperature ε{sup ′′}=f(T) reflects the phenomenon of charge trapping and detrapping as well as trapped charge evolution Q{sub p}(T). We also use the electric modulus formalism to better identify the space charge relaxation. The investigation of trapping or conductive nature of insulating materials was mainly made by studying the activation energy and conductivity. The conduction and trapping parameters are determined using the Correlated Barrier Hopping (CBH) model in order to confirm the relation between electrical properties and charge trapping ability.« less

An Idealized Test of the Response of the Community Atmosphere Model to Near-Grid-Scale Forcing Across Hydrostatic Resolutions

NASA Astrophysics Data System (ADS)

Herrington, A. R.; Reed, K. A.

2018-02-01

A set of idealized experiments are developed using the Community Atmosphere Model (CAM) to understand the vertical velocity response to reductions in forcing scale that is known to occur when the horizontal resolution of the model is increased. The test consists of a set of rising bubble experiments, in which the horizontal radius of the bubble and the model grid spacing are simultaneously reduced. The test is performed with moisture, through incorporating moist physics routines of varying complexity, although convection schemes are not considered. Results confirm that the vertical velocity in CAM is to first-order, proportional to the inverse of the horizontal forcing scale, which is consistent with a scale analysis of the dry equations of motion. In contrast, experiments in which the coupling time step between the moist physics routines and the dynamical core (i.e., the "physics" time step) are relaxed back to more conventional values results in severely damped vertical motion at high resolution, degrading the scaling. A set of aqua-planet simulations using different physics time steps are found to be consistent with the results of the idealized experiments.

Decentralized Dimensionality Reduction for Distributed Tensor Data Across Sensor Networks.

PubMed

Liang, Junli; Yu, Guoyang; Chen, Badong; Zhao, Minghua

2016-11-01

This paper develops a novel decentralized dimensionality reduction algorithm for the distributed tensor data across sensor networks. The main contributions of this paper are as follows. First, conventional centralized methods, which utilize entire data to simultaneously determine all the vectors of the projection matrix along each tensor mode, are not suitable for the network environment. Here, we relax the simultaneous processing manner into the one-vector-by-one-vector (OVBOV) manner, i.e., determining the projection vectors (PVs) related to each tensor mode one by one. Second, we prove that in the OVBOV manner each PV can be determined without modifying any tensor data, which simplifies corresponding computations. Third, we cast the decentralized PV determination problem as a set of subproblems with consensus constraints, so that it can be solved in the network environment only by local computations and information communications among neighboring nodes. Fourth, we introduce the null space and transform the PV determination problem with complex orthogonality constraints into an equivalent hidden convex one without any orthogonality constraint, which can be solved by the Lagrange multiplier method. Finally, experimental results are given to show that the proposed algorithm is an effective dimensionality reduction scheme for the distributed tensor data across the sensor networks.

Numerical Solution of 3D Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in a Confined Environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meng, Da; Zheng, Bin; Lin, Guang

2014-08-29

We have developed efficient numerical algorithms for the solution of 3D steady-state Poisson-Nernst-Planck equations (PNP) with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are discretized by finite difference scheme and solved iteratively by Gummel method with relaxation. The Nernst-Planck equations are transformed into Laplace equations through the Slotboom transformation. Algebraic multigrid method is then applied to efficiently solve the Poisson equation and the transformed Nernst-Planck equations. A novel strategy for calculating excess chemical potentials through fast Fourier transforms is proposed which reduces computational complexity from O(N2) to O(NlogN) where N is themore » number of grid points. Integrals involving Dirac delta function are evaluated directly by coordinate transformation which yields more accurate result compared to applying numerical quadrature to an approximated delta function. Numerical results for ion and electron transport in solid electrolyte for Li ion batteries are shown to be in good agreement with the experimental data and the results from previous studies.« less

Algebraic multigrid preconditioning within parallel finite-element solvers for 3-D electromagnetic modelling problems in geophysics

NASA Astrophysics Data System (ADS)

Koldan, Jelena; Puzyrev, Vladimir; de la Puente, Josep; Houzeaux, Guillaume; Cela, José María

2014-06-01

We present an elaborate preconditioning scheme for Krylov subspace methods which has been developed to improve the performance and reduce the execution time of parallel node-based finite-element (FE) solvers for 3-D electromagnetic (EM) numerical modelling in exploration geophysics. This new preconditioner is based on algebraic multigrid (AMG) that uses different basic relaxation methods, such as Jacobi, symmetric successive over-relaxation (SSOR) and Gauss-Seidel, as smoothers and the wave front algorithm to create groups, which are used for a coarse-level generation. We have implemented and tested this new preconditioner within our parallel nodal FE solver for 3-D forward problems in EM induction geophysics. We have performed series of experiments for several models with different conductivity structures and characteristics to test the performance of our AMG preconditioning technique when combined with biconjugate gradient stabilized method. The results have shown that, the more challenging the problem is in terms of conductivity contrasts, ratio between the sizes of grid elements and/or frequency, the more benefit is obtained by using this preconditioner. Compared to other preconditioning schemes, such as diagonal, SSOR and truncated approximate inverse, the AMG preconditioner greatly improves the convergence of the iterative solver for all tested models. Also, when it comes to cases in which other preconditioners succeed to converge to a desired precision, AMG is able to considerably reduce the total execution time of the forward-problem code-up to an order of magnitude. Furthermore, the tests have confirmed that our AMG scheme ensures grid-independent rate of convergence, as well as improvement in convergence regardless of how big local mesh refinements are. In addition, AMG is designed to be a black-box preconditioner, which makes it easy to use and combine with different iterative methods. Finally, it has proved to be very practical and efficient in the parallel context.

A new Euler scheme based on harmonic-polygon approach for solving first order ordinary differential equation

NASA Astrophysics Data System (ADS)

Yusop, Nurhafizah Moziyana Mohd; Hasan, Mohammad Khatim; Wook, Muslihah; Amran, Mohd Fahmi Mohamad; Ahmad, Siti Rohaidah

2017-10-01

There are many benefits to improve Euler scheme for solving the Ordinary Differential Equation Problems. Among the benefits are simple implementation and low-cost computational. However, the problem of accuracy in Euler scheme persuade scholar to use complex method. Therefore, the main purpose of this research are show the construction a new modified Euler scheme that improve accuracy of Polygon scheme in various step size. The implementing of new scheme are used Polygon scheme and Harmonic mean concept that called as Harmonic-Polygon scheme. This Harmonic-Polygon can provide new advantages that Euler scheme could offer by solving Ordinary Differential Equation problem. Four set of problems are solved via Harmonic-Polygon. Findings show that new scheme or Harmonic-Polygon scheme can produce much better accuracy result.

Quantum Attack-Resistent Certificateless Multi-Receiver Signcryption Scheme

PubMed Central

Li, Huixian; Chen, Xubao; Pang, Liaojun; Shi, Weisong

2013-01-01

The existing certificateless signcryption schemes were designed mainly based on the traditional public key cryptography, in which the security relies on the hard problems, such as factor decomposition and discrete logarithm. However, these problems will be easily solved by the quantum computing. So the existing certificateless signcryption schemes are vulnerable to the quantum attack. Multivariate public key cryptography (MPKC), which can resist the quantum attack, is one of the alternative solutions to guarantee the security of communications in the post-quantum age. Motivated by these concerns, we proposed a new construction of the certificateless multi-receiver signcryption scheme (CLMSC) based on MPKC. The new scheme inherits the security of MPKC, which can withstand the quantum attack. Multivariate quadratic polynomial operations, which have lower computation complexity than bilinear pairing operations, are employed in signcrypting a message for a certain number of receivers in our scheme. Security analysis shows that our scheme is a secure MPKC-based scheme. We proved its security under the hardness of the Multivariate Quadratic (MQ) problem and its unforgeability under the Isomorphism of Polynomials (IP) assumption in the random oracle model. The analysis results show that our scheme also has the security properties of non-repudiation, perfect forward secrecy, perfect backward secrecy and public verifiability. Compared with the existing schemes in terms of computation complexity and ciphertext length, our scheme is more efficient, which makes it suitable for terminals with low computation capacity like smart cards. PMID:23967037

Nonlinear Relaxation in Population Dynamics

NASA Astrophysics Data System (ADS)

Cirone, Markus A.; de Pasquale, Ferdinando; Spagnolo, Bernardo

We analyze the nonlinear relaxation of a complex ecosystem composed of many interacting species. The ecological system is described by generalized Lotka-Volterra equations with a multiplicative noise. The transient dynamics is studied in the framework of the mean field theory and with random interaction between the species. We focus on the statistical properties of the asymptotic behaviour of the time integral of the ith population and on the distribution of the population and of the local field.

Depth-resolved magnetic and structural analysis of relaxing epitaxial Sr 2 CrReO 6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lucy, J. M.; Hauser, A. J.; Liu, Y.

2015-03-01

Structural relaxation in a Sr2CrReO6 epitaxial film, which exhibits strong spin-orbit coupling, leads to depth-dependent magnetism. We combine two depth-resolved synchrotron x-ray techniques, two-dimensional reciprocal space mapping and x-ray magnetic circular dichroism, to quantitatively determine this effect. An 800 nm thick film of Sr2CrReO6, grown with tensile epitaxial strain on SrCr0:5Nb0:5O3(225 nm)/LSAT, relaxes away from the Sr2CrReO6/SrCr0:5Nb0:5O3 interface to its bulk lattice parameters, with much of the film being fully relaxed. Grazing incidence xray diffraction measurements of the film elucidate the in-plane strain relaxation near the film- substrate interface while depth-resolved x-ray magnetic circular dichroism at the Re L edgemore » reveals the magnetic contributions of the Re site. The smooth relaxation of the film near the interface correlates with changes in the magnetic anisotropy. This provides a systematic and powerful way to probe the depth-varying structural and magnetic properties of a complex oxide with synchrotronsource x-ray techniques.« less

Holographic grating relaxation technique for soft matter science

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lesnichii, Vasilii, E-mail: vasilii.lesnichii@physchem.uni-freiburg.de; ITMO University, Kronverksky prospekt 49, Saint-Petersburg 197101; Kiessling, Andy

2016-06-17

The holographic grating relaxation technique also known as forced Rayleigh scattering consists basically in writing a holographic grating in the specimen of interest and monitoring its diffraction efficiency as a function of time, from which valuable information on mass or heat transfer and photoinduced transformations can be extracted. In a more detailed view, the shape of the relaxation curve and the relaxation rate as a function of the grating period were found to be affected by the architecture of diffusing species (molecular probes) that constitute the grating, as well as that of the environment they diffuse in, thus making itmore » possible to access and study spatial heterogeneity of materials and different modes of e.g., polymer motion. Minimum displacements and spatial domains approachable by the technique are in nanometer range, well below spatial periods of holographic gratings. In the present paper, several cases of holographic relaxation in heterogeneous media and complex motions are exemplified. Nano- to micro-structures or inhomogeneities comparable in spatial scale with holographic gratings manifest themselves in relaxation experiments via non-exponential decay (stepwise or stretched), spatial-period-dependent apparent diffusion coefficient, or unusual dependence of diffusion coefficient on molecular volume of diffusing probes.« less

Convex relaxations for gas expansion planning

DOE PAGES

Borraz-Sanchez, Conrado; Bent, Russell Whitford; Backhaus, Scott N.; ...

2016-01-01

Expansion of natural gas networks is a critical process involving substantial capital expenditures with complex decision-support requirements. Here, given the non-convex nature of gas transmission constraints, global optimality and infeasibility guarantees can only be offered by global optimisation approaches. Unfortunately, state-of-the-art global optimisation solvers are unable to scale up to real-world size instances. In this study, we present a convex mixed-integer second-order cone relaxation for the gas expansion planning problem under steady-state conditions. The underlying model offers tight lower bounds with high computational efficiency. In addition, the optimal solution of the relaxation can often be used to derive high-quality solutionsmore » to the original problem, leading to provably tight optimality gaps and, in some cases, global optimal solutions. The convex relaxation is based on a few key ideas, including the introduction of flux direction variables, exact McCormick relaxations, on/off constraints, and integer cuts. Numerical experiments are conducted on the traditional Belgian gas network, as well as other real larger networks. The results demonstrate both the accuracy and computational speed of the relaxation and its ability to produce high-quality solution« less

Prediction of the moments in advection-diffusion lattice Boltzmann method. I. Truncation dispersion, skewness, and kurtosis

NASA Astrophysics Data System (ADS)

Ginzburg, Irina

2017-01-01

The effect of the heterogeneity in the soil structure or the nonuniformity of the velocity field on the modeled resident time distribution (RTD) and breakthrough curves is quantified by their moments. While the first moment provides the effective velocity, the second moment is related to the longitudinal dispersion coefficient (kT) in the developed Taylor regime; the third and fourth moments are characterized by their normalized values skewness (Sk) and kurtosis (Ku), respectively. The purpose of this investigation is to examine the role of the truncation corrections of the numerical scheme in kT, Sk, and Ku because of their interference with the second moment, in the form of the numerical dispersion, and in the higher-order moments, by their definition. Our symbolic procedure is based on the recently proposed extended method of moments (EMM). Originally, the EMM restores any-order physical moments of the RTD or averaged distributions assuming that the solute concentration obeys the advection-diffusion equation in multidimensional steady-state velocity field, in streamwise-periodic heterogeneous structure. In our work, the EMM is generalized to the fourth-order-accurate apparent mass-conservation equation in two- and three-dimensional duct flows. The method looks for the solution of the transport equation as the product of a long harmonic wave and a spatially periodic oscillating component; the moments of the given numerical scheme are derived from a chain of the steady-state fourth-order equations at a single cell. This mathematical technique is exemplified for the truncation terms of the two-relaxation-time lattice Boltzmann scheme, using plug and parabolic flow in straight channel and cylindrical capillary with the d2Q9 and d3Q15 discrete velocity sets as simple but illustrative examples. The derived symbolic dependencies can be readily extended for advection by another, Newtonian or non-Newtonian, flow profile in any-shape open-tabular conduits. It is established that the truncation errors in the three transport coefficients kT, Sk, and Ku decay with the second-order accuracy. While the physical values of the three transport coefficients are set by Péclet number, their truncation corrections additionally depend on the two adjustable relaxation rates and the two adjustable equilibrium weight families which independently determine the convective and diffusion discretization stencils. We identify flow- and dimension-independent optimal strategies for adjustable parameters and confront them to stability requirements. Through specific choices of two relaxation rates and weights, we expect our results be directly applicable to forward-time central differences and leap-frog central-convective Du Fort-Frankel-diffusion schemes. In straight channel, a quasi-exact validation of the truncation predictions through the numerical moments becomes possible thanks to the specular-forward no-flux boundary rule. In the staircase description of a cylindrical capillary, we account for the spurious boundary-layer diffusion and dispersion because of the tangential constraint of the bounce-back no-flux boundary rule.

Scalable quantum computation scheme based on quantum-actuated nuclear-spin decoherence-free qubits

NASA Astrophysics Data System (ADS)

Dong, Lihong; Rong, Xing; Geng, Jianpei; Shi, Fazhan; Li, Zhaokai; Duan, Changkui; Du, Jiangfeng

2017-11-01

We propose a novel theoretical scheme of quantum computation. Nuclear spin pairs are utilized to encode decoherence-free (DF) qubits. A nitrogen-vacancy center serves as a quantum actuator to initialize, readout, and quantum control the DF qubits. The realization of CNOT gates between two DF qubits are also presented. Numerical simulations show high fidelities of all these processes. Additionally, we discuss the potential of scalability. Our scheme reduces the challenge of classical interfaces from controlling and observing complex quantum systems down to a simple quantum actuator. It also provides a novel way to handle complex quantum systems.

Coherent manipulation of mononuclear lanthanide-based single-molecule magnets

NASA Astrophysics Data System (ADS)

Datta, Saiti; Ghosh, Sanhita; Krzystek, Jurek; Hill, Stephen; Del Barco, Enrique; Cardona-Serra, Salvador; Coronado, Eugenio

2010-03-01

Using electron spin echo (ESE) spectroscopy, we report measurements of the longitudinal (T1) and transverse (T2) relaxation times of diluted single-crystals containing recently discovered mononuclear lanthanide-based single-molecule magnets (SMMs) encapsulated in polyoxometallate cages [AlDamen et al. J. Am. Chem. Soc. 130, 8874 -- 8875 (2008)]. This encapsulation offers the potential for preserving bulk SMM properties outside of a crystal, e.g. in molecular spintronic devices. The magnetic anisotropy in these complexes arises from the spin-orbit splitting of the ground state J multiplet of the lanthanide ion in the presence of a ligand field. At low frequencies only hyperfine-split transitions within the lowest ground state ±mJ doublet are observed. Spin relaxation times were measured for a holmium complex, and the results were compared for different hyperfine transitions and crystal dilutions. Clear Rabi oscillations were also observed, indicating that one can manipulate the spin coherently in these complexes.

Slow Magnetic Relaxation and Single-Molecule Toroidal Behaviour in a Family of Heptanuclear {CrIII LnIII6 } (Ln=Tb, Ho, Er) Complexes.

PubMed

Vignesh, Kuduva R; Langley, Stuart K; Swain, Abinash; Moubaraki, Boujemaa; Damjanović, Marko; Wernsdorfer, Wolfgang; Rajaraman, Gopalan; Murray, Keith S

2018-01-15

The synthesis, magnetic properties, and theoretical studies of three heterometallic {Cr III Ln III 6 } (Ln=Tb, Ho, Er) complexes, each containing a metal topology consisting of two Ln 3 triangles connected via a Cr III linker, are reported. The {CrTb 6 } and {CrEr 6 } analogues display slow relaxation of magnetization in a 3000 Oe static magnetic field. Single-crystal measurements reveal opening up of the hysteresis loop for {CrTb 6 } and {CrHo 6 } molecules at low temperatures. Ab initio calculations predict toroidal magnetic moments in the two Ln 3 triangles, which are found to couple, stabilizing a con-rotating ferrotoroidal ground state in Tb and Ho examples and extend the possibility of observing toroidal behaviour in non Dy III complexes for the first time. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Hyperfine coupling constants on inner-sphere water molecules of a triazacyclononane-based Mn(II) complex and related systems relevant as MRI contrast agents.

PubMed

Patinec, Véronique; Rolla, Gabriele A; Botta, Mauro; Tripier, Raphaël; Esteban-Gómez, David; Platas-Iglesias, Carlos

2013-10-07

We report the synthesis of the ligand H2MeNO2A (1,4-bis(carboxymethyl)-7-methyl-1,4,7-triazacyclononane) and a detailed experimental and computational study of the hyperfine coupling constants (HFCCs) on the inner-sphere water molecules of [Mn(MeNO2A)] and related Mn(2+) complexes relevant as potential contrast agents in magnetic resonance imaging (MRI). Nuclear magnetic relaxation dispersion (NMRD) profiles, (17)O NMR chemical shifts, and transverse relaxation rates of aqueous solutions of [Mn(MeNO2A)] were recorded to determine the parameters governing the relaxivity in this complex and the (17)O and (1)H HFCCs. DFT calculations (TPSSh model) performed in aqueous solution (PCM model) on the [Mn(MeNO2A)(H2O)]·xH2O and [Mn(EDTA)(H2O)](2-)·xH2O (x = 0-4) systems were used to determine theoretically the (17)O and (1)H HFCCs responsible for the (17)O NMR chemical shifts and the scalar contributions to (17)O and (1)H NMR relaxation rates. The use of a mixed cluster/continuum approach with the explicit inclusion of a few second-sphere water molecules is critical for an accurate calculation of HFCCs of coordinated water molecules. The impact of complex dynamics on the calculated HFCCs was evaluated with the use of molecular dynamics simulations within the atom-centered density matrix propagation (ADMP) approach. The (17)O and (1)H HFCCs calculated for these complexes and related systems show an excellent agreement with the experimental data. Both the (1)H and (17)O HFCCs (A(iso) values) are dominated by the spin delocalization mechanism. The A(iso) values are significantly affected by the distance between the oxygen atom of the coordinated water molecule and the Mn(2+) ion, as well as by the orientation of the water molecule plane with respect to the Mn-O vector.

Symbol Synchronization for Diffusion-Based Molecular Communications.

PubMed

Jamali, Vahid; Ahmadzadeh, Arman; Schober, Robert

2017-12-01

Symbol synchronization refers to the estimation of the start of a symbol interval and is needed for reliable detection. In this paper, we develop several symbol synchronization schemes for molecular communication (MC) systems where we consider some practical challenges, which have not been addressed in the literature yet. In particular, we take into account that in MC systems, the transmitter may not be equipped with an internal clock and may not be able to emit molecules with a fixed release frequency. Such restrictions hold for practical nanotransmitters, e.g., modified cells, where the lengths of the symbol intervals may vary due to the inherent randomness in the availability of food and energy for molecule generation, the process for molecule production, and the release process. To address this issue, we develop two synchronization-detection frameworks which both employ two types of molecule. In the first framework, one type of molecule is used for symbol synchronization and the other one is used for data detection, whereas in the second framework, both types of molecule are used for joint symbol synchronization and data detection. For both frameworks, we first derive the optimal maximum likelihood (ML) symbol synchronization schemes as performance upper bounds. Since ML synchronization entails high complexity, for each framework, we also propose three low-complexity suboptimal schemes, namely a linear filter-based scheme, a peak observation-based scheme, and a threshold-trigger scheme, which are suitable for MC systems with limited computational capabilities. Furthermore, we study the relative complexity and the constraints associated with the proposed schemes and the impact of the insertion and deletion errors that arise due to imperfect synchronization. Our simulation results reveal the effectiveness of the proposed synchronization schemes and suggest that the end-to-end performance of MC systems significantly depends on the accuracy of the symbol synchronization.

Relaxation dynamics of dysprosium(III) single molecule magnets.

PubMed

Guo, Yun-Nan; Xu, Gong-Feng; Guo, Yang; Tang, Jinkui

2011-10-21

Over the past decade, lanthanide compounds have become of increasing interest in the field of Single Molecule Magnets (SMMs) due to the large inherent anisotropy of the metal ions. Heavy lanthanide metal systems, in particular those containing the dysprosium(III) ion, have been extensively employed to direct the formation of a series of SMMs. Although remarkable progress is being made regarding the synthesis and characterization of lanthanide-based SMMs, the understanding and control of the relaxation dynamics of strongly anisotropic systems represents a formidable challenge, since the dynamic behaviour of lanthanide-based SMMs is significantly more complex than that of transition metal systems. This perspective paper describes illustrative examples of pure dysprosium(III)-based SMMs, published during the past three years, showing new and fascinating phenomena in terms of magnetic relaxation, aiming at shedding light on the features relevant to modulating relaxation dynamics of polynuclear lanthanide SMMs. This journal is © The Royal Society of Chemistry 2011

Resonance magnetoplasticity in ultralow magnetic fields

NASA Astrophysics Data System (ADS)

Alshits, V. I.; Darinskaya, E. V.; Koldaeva, M. V.; Petrzhik, E. A.

2016-09-01

Resonance relaxation displacements of dislocations in NaCl crystals placed in crossed static and alternating ultralow magnetic fields in the electron paramagnetic resonance scheme are discussed. The Earth's magnetic field B Earth ≈ 50μT and other fields in the range of 26-261 μT are used as the static field. New strongly anisotropic properties of the effect have been revealed. Frequency spectra including numerous peaks of paths at low pump frequencies beginning with 10 kHz, as well as the quartet of equidistant peaks at high frequencies ( 1.4 MHz at B= B Earth), have been measured. The effect is also observed in the pulsed pump field with a resonance duration of 0.5 μs. Resonance changes have been detected in the microhardness of ZnO, triglycine sulfate, and potassium hydrogen phthalate crystals after their exposure in the Earth's magnetic field in the same electron paramagnetic resonance scheme.

An Exact Dual Adjoint Solution Method for Turbulent Flows on Unstructured Grids

NASA Technical Reports Server (NTRS)

Nielsen, Eric J.; Lu, James; Park, Michael A.; Darmofal, David L.

2003-01-01

An algorithm for solving the discrete adjoint system based on an unstructured-grid discretization of the Navier-Stokes equations is presented. The method is constructed such that an adjoint solution exactly dual to a direct differentiation approach is recovered at each time step, yielding a convergence rate which is asymptotically equivalent to that of the primal system. The new approach is implemented within a three-dimensional unstructured-grid framework and results are presented for inviscid, laminar, and turbulent flows. Improvements to the baseline solution algorithm, such as line-implicit relaxation and a tight coupling of the turbulence model, are also presented. By storing nearest-neighbor terms in the residual computation, the dual scheme is computationally efficient, while requiring twice the memory of the flow solution. The scheme is expected to have a broad impact on computational problems related to design optimization as well as error estimation and grid adaptation efforts.

Shrink-wrapped isosurface from cross sectional images

PubMed Central

Choi, Y. K.; Hahn, J. K.

2010-01-01

Summary This paper addresses a new surface reconstruction scheme for approximating the isosurface from a set of tomographic cross sectional images. Differently from the novel Marching Cubes (MC) algorithm, our method does not extract the iso-density surface (isosurface) directly from the voxel data but calculates the iso-density point (isopoint) first. After building a coarse initial mesh approximating the ideal isosurface by the cell-boundary representation, it metamorphoses the mesh into the final isosurface by a relaxation scheme, called shrink-wrapping process. Compared with the MC algorithm, our method is robust and does not make any cracks on surface. Furthermore, since it is possible to utilize lots of additional isopoints during the surface reconstruction process by extending the adjacency definition, theoretically the resulting surface can be better in quality than the MC algorithm. According to experiments, it is proved to be very robust and efficient for isosurface reconstruction from cross sectional images. PMID:20703361

Distributed Adaptive Containment Control for a Class of Nonlinear Multiagent Systems With Input Quantization.

PubMed

Wang, Chenliang; Wen, Changyun; Hu, Qinglei; Wang, Wei; Zhang, Xiuyu

2018-06-01

This paper is devoted to distributed adaptive containment control for a class of nonlinear multiagent systems with input quantization. By employing a matrix factorization and a novel matrix normalization technique, some assumptions involving control gain matrices in existing results are relaxed. By fusing the techniques of sliding mode control and backstepping control, a two-step design method is proposed to construct controllers and, with the aid of neural networks, all system nonlinearities are allowed to be unknown. Moreover, a linear time-varying model and a similarity transformation are introduced to circumvent the obstacle brought by quantization, and the controllers need no information about the quantizer parameters. The proposed scheme is able to ensure the boundedness of all closed-loop signals and steer the containment errors into an arbitrarily small residual set. The simulation results illustrate the effectiveness of the scheme.

Zero- to low-field MRI with averaging of concomitant gradient fields.

PubMed

Meriles, Carlos A; Sakellariou, Dimitris; Trabesinger, Andreas H; Demas, Vasiliki; Pines, Alexander

2005-02-08

Magnetic resonance imaging (MRI) encounters fundamental limits in circumstances in which the static magnetic field is not sufficiently strong to truncate unwanted, so-called concomitant components of the gradient field. This limitation affects the attainable optimal image fidelity and resolution most prominently in low-field imaging. In this article, we introduce the use of pulsed magnetic-field averaging toward relaxing these constraints. It is found that the image of an object can be retrieved by pulsed low fields in the presence of the full spatial variation of the imaging encoding gradient field even in the absence of the typical uniform high-field time-independent contribution. In addition, error-compensation schemes can be introduced through the application of symmetrized pulse sequences. Such schemes substantially mitigate artifacts related to evolution in strong magnetic-field gradients, magnetic fields that vary in direction and orientation, and imperfections of the applied field pulses.

Multigrid methods for numerical simulation of laminar diffusion flames

NASA Technical Reports Server (NTRS)

Liu, C.; Liu, Z.; Mccormick, S.

1993-01-01

This paper documents the result of a computational study of multigrid methods for numerical simulation of 2D diffusion flames. The focus is on a simplified combustion model, which is assumed to be a single step, infinitely fast and irreversible chemical reaction with five species (C3H8, O2, N2, CO2 and H2O). A fully-implicit second-order hybrid scheme is developed on a staggered grid, which is stretched in the streamwise coordinate direction. A full approximation multigrid scheme (FAS) based on line distributive relaxation is developed as a fast solver for the algebraic equations arising at each time step. Convergence of the process for the simplified model problem is more than two-orders of magnitude faster than other iterative methods, and the computational results show good grid convergence, with second-order accuracy, as well as qualitatively agreement with the results of other researchers.

Time-Accurate Solutions of Incompressible Navier-Stokes Equations for Potential Turbopump Applications

NASA Technical Reports Server (NTRS)

Kiris, Cetin; Kwak, Dochan

2001-01-01

Two numerical procedures, one based on artificial compressibility method and the other pressure projection method, are outlined for obtaining time-accurate solutions of the incompressible Navier-Stokes equations. The performance of the two method are compared by obtaining unsteady solutions for the evolution of twin vortices behind a at plate. Calculated results are compared with experimental and other numerical results. For an un- steady ow which requires small physical time step, pressure projection method was found to be computationally efficient since it does not require any subiterations procedure. It was observed that the artificial compressibility method requires a fast convergence scheme at each physical time step in order to satisfy incompressibility condition. This was obtained by using a GMRES-ILU(0) solver in our computations. When a line-relaxation scheme was used, the time accuracy was degraded and time-accurate computations became very expensive.