A spectral multiscale method for wave propagation analysis: Atomistic-continuum coupled simulation

In this paper, we present a new multiscale method which is capable of coupling atomistic and continuum domains for high frequency wave propagation analysis. The problem of non-physical wave reflection, which occurs due to the change in system description across the interface between two scales, can be satisfactorily overcome by the proposed method. We propose an efficient spectral domain decomposition of the total fine scale displacement along with a potent macroscale equation in the Laplace domain to eliminate the spurious interfacial reflection. We use Laplace transform based spectral finite element method to model the macroscale, which provides the optimum approximations for required dynamic responses of the outer atoms of the simulated microscale region very accurately. This new method shows excellent agreement between the proposed multiscale model and the full molecular dynamics (MD) results. Numerical experiments of wave propagation in a 1D harmonic lattice, a 1D lattice with Lennard-Jones potential, a 2D square Bravais lattice, and a 2D triangular lattice with microcrack demonstrate the accuracy and the robustness of the method. In addition, under certain conditions, this method can simulate complex dynamics of crystalline solids involving different spatial and/or temporal scales with sufficient accuracy and efficiency. (C) 2014 Elsevier B.V. All rights reserved.

Simulation of wavelength/time multiple-pulses-per-row fiber-optic CDMA network

Passive wavelength/time fiber-optic code division multiple access (WIT FO-CDMA) network is a viable option for highspeed access networks. Constructions of 2-D codes, suitable for incoherent WIT FO-CDMA, have been proposed to reduce the time spread of the 1-D sequences. The 2-D constructions can be broadly classified as 1) hybrid codes and 2) matrix codes. In our earlier work [141, we had proposed a new family of wavelength/time multiple-pulses-per-row (W/T MPR) matrix codes which have good cardinality, spectral efficiency and at the same time have the lowest off-peak autocorrelation and cross-correlation values equal to unity. In this paper we propose an architecture for a WIT MPR FO-CDAM network designed using the presently available devices and technology. A complete FO-CDMA network of ten users is simulated, for various number of simultaneous users and shown that 0 --> 1 errors can occur only when the number of interfering users is at least equal to the threshold value.

Direct numerical simulation of autoignition in a non-premixed, turbulent medium

In this paper, direct numerical simulation of autoignition in an initially non-premixed medium under isotropic, homogeneous, and decaying turbulence is presented. The pressure-based method developed herein is a spectral implementation of the sequential steps followed in the predictor-corrector type of algorithms; it includes the effects of density fluctuations caused by spatial inhomogeneities ill temperature and species. The velocity and pressure field are solved in the spectral space while the scalars and density field are solved in the physical space. The presented results reveal that the autoignition spots originate and evolve at locations where (1) the composition corresponds to a small range around a specific mixture fraction, and (2) the conditional scaler dissipation rate is low. A careful examination of the data obtained indicates that the autoignition spots originate in the vortex cores, and the hot gases travel outward as combustion progresses. Hence, the applicability of the transient laminar flamelet model for this problem is questioned. The dependence of autoignition characteristics on parameters such as (1) die initial eddy-turnover time and (2) the initial ratio of length scale of scalars to that of velocities are investigated. Certain implications of new results on the conditional moment closure modeling are discussed.

Spectral element approach to wave propagation in uncertain beam structures

This paper presents a study on the uncertainty in material parameters of wave propagation responses in metallic beam structures. Special effort is made to quantify the effect of uncertainty in the wave propagation responses at high frequencies. Both the modulus of elasticity and the density are considered uncertain. The analysis is performed using a Monte Carlo simulation (MCS) under the spectral finite element method (SEM). The randomness in the material properties is characterized by three different distributions, the normal, Weibull and extreme value distributions. Their effect on wave propagation in beams is investigated. The numerical study shows that the CPU time taken for MCS under SEM is about 48 times less than for MCS under a conventional one-dimensional finite element environment for 50 kHz loading. The numerical results presented investigate effects of material uncertainties on high frequency modes. A study is performed on the usage of different beam theories and their uncertain responses due to dynamic impulse load. These studies show that even for a small coefficient of variation, significant changes in the above parameters are noticed. A number of interesting results are presented, showing the true effects of uncertainty response due to dynamic impulse load.

Low-Complexity Detection and Performance in Multi-Gigabit High Spectral Efficiency Wireless Systems

Recently, we reported a low-complexity likelihood ascent search (LAS) detection algorithm for large MIMO systems with several tens of antennas that can achieve high spectral efficiencies of the order of tens to hundreds of bps/Hz. Through simulations, we showed that this algorithm achieves increasingly near SISO AWGN performance for increasing number of antennas in Lid. Rayleigh fading. However, no bit error performance analysis of the algorithm was reported. In this paper, we extend our work on this low-complexity large MIMO detector in two directions: i) We report an asymptotic bit error probability analysis of the LAS algorithm in the large system limit, where N-t, N-r -> infinity keeping N-t = N-r, where N-t and N-r are the number of transmit and receive antennas, respectively. Specifically, we prove that the error performance of the LAS detector for V-BLAST with 4-QAM in i.i.d. Rayleigh fading converges to that of the maximum-likelihood (ML) detector as N-t, N-r -> infinity keeping N-t = N-r ii) We present simulated BER and nearness to capacity results for V-BLAST as well as high-rate non-orthogonal STBC from Division Algebras (DA), in a more realistic spatially correlated MIMO channel model. Our simulation results show that a) at an uncoded BER of 10(-3), the performance of the LAS detector in decoding 16 x 16 STBC from DA with N-t = = 16 and 16-QAM degrades in spatially correlated fading by about 7 dB compared to that in i.i.d. fading, and 19) with a rate-3/4 outer turbo code and 48 bps/Hz spectral efficiency, the performance degrades by about 6 dB at a coded BER of 10(-4). Our results further show that providing asymmetry in number of antennas such that N-r > N-t keeping the total receiver array length same as that for N-r = N-t, the detector is able to pick up the extra receive diversity thereby significantly improving the BER performance.

Large eddy simulation of a premixed flame with approximate deconvolution modeling

Approximate deconvolution modeling is a very recent approach to large eddy simulation of turbulent flows. It has been applied to compressible flows with success. Here, a premixed flame which forms in the wake of a flameholder has been selected to examine the subgrid-scale modeling of reaction rate by this new method because a previous plane two-dimensional simulation of this wake flame, using a wrinkling function and artificial flame thickening, had revealed discrepancies when compared with experiment. The present simulation is of the temporal evolution of a round wakelike flow at two Reynolds numbers, Re = 2000 and 10,000, based on wake defect velocity and wake diameter. A Fourier-spectral code has been used. The reaction is single-step and irreversible, and the rate follows an Arrhenius law. The reference simulation at the lower Reynolds number is fully resolved. At Re = 10,000, subgrid-scale contributions are significant. It was found that subgrid-scale modeling in the present simulation agrees more closely with unresolved subgrid-scale effects observed in experiment. Specifically, the highest contributions appeared in thin folded regions created by vortex convection. The wrinkling function approach had not selected subgrid-scale effects in these regions.

An economical method for direct numerical simulation studies of transitional round jets

A pseudo-spectral method based on Fourier expansions in a Cartesian coordinate system is shown to be an economical method for direct numerical simulation studies of transitional round jets, Several characteristics of the solutions are presented to establish the validity of the solutions in spite of the unnatural choices. We show that neither periodicity, nor the use of a Cartesian system have adversely affected the simulations, Instead, there are benefits in terms of ease of computing and lack of the usual restrictions due to grid structure near the jet axis. By computing the simultaneous evolution of passive scalers, the process of reaction in round jet burners, between a fuel-laden jet and an ambient oxidizer, was also simulated. Some typical solutions are shown and then the results of analysis of these data are summarized. (C) 2001 Elsevier Science Ltd, All rights reserved.

Evolution of 1/f α noise during electromigration stressing of metal film: Spectral signature of electromigration process

In this paper we report a systematic study of low-frequency 1/fα resistance fluctuation in a metal film at different stages of electromigration. The resistance fluctuation (noise) measurement was carried out in presence of a dc electromigration stressing current. We observe that in addition to the increase in the spectral power SV(f), the frequency dependence of the spectral power changes as the electromigration process progresses and the exponent α starts to change from 1 to higher value closer to 1.5. We interpret this change in α as arising due to an additional contribution to the spectral power with a 1/f3/2 component, which starts to contribute as the electromigration process progresses. This additional component SV(f) ∼ 1/f3/2 has been suggested to originate from long range diffusion that would accompany any electromigration process. The experimental observation finds support in a model simulation, where we also find that the enhancement of noise during electromigration stressing is accompanied by a change in spectral power frequency dependence.

Spectral Element Approach to Wave Propagation in Uncertain Composite Beam Structures

This paper presents a study of the wave propagation responses in composite structures in an uncertain environment. Here, the main aim of the work is to quantify the effect of uncertainty in the wave propagation responses at high frequencies. The material properties are considered uncertain and the analysis is performed using Neumann expansion blended with Monte Carlo simulation under the environment of spectral finite element method. The material randomness is included in the conventional wave propagation analysis by different distributions (namely, the normal and the Weibul distribution) and their effect on wave propagation in a composite beam is analyzed. The numerical results presented investigates the effect of material uncertainties on different parameters, namely, wavenumber and group speed, which are relevant in the wave propagation analysis. The effect of the parameters, such as fiber orientation, lay-up sequence, number of layers, and the layer thickness on the uncertain responses due to dynamic impulse load, is thoroughly analyzed. Significant changes are observed in the high frequency responses with the variation in the above parameters, even for a small coefficient of variation. High frequency impact loads are applied and a number of interesting results are presented, which brings out the true effects of uncertainty in the high frequency responses. [DOI: 10.1115/1.4003945]

Spectral-envelope-group-delay models for transients

Transient signals such as plosives in speech or Castanets in audio do not have a specific modulation or periodic structure in time domain. However, in the spectral domain they exhibit a prominent modulation structure, which is a direct consequence of their narrow time localization. Based on this observation, a spectral-domain AM-FM model for transients is proposed. The spectral AM-FM model is built starting from real spectral zero-crossings. The AM and FM correspond to the spectral envelope (SE) and group delay (GD), respectively. Taking into account the modulation structure and spectral continuity, a local polynomial regression technique is proposed to estimate the GD function from the real spectral zeros. The SE is estimated based on the phase function computed from the estimated GD. Since the GD estimation is parametric, the degree of smoothness can be controlled directly. Simulation results based on synthetic transient signals generated using a beta density function are presented to analyze the noise-robustness of the SEGD model. Three specific applications are considered: (1) SEGD based modeling of Castanet sounds; (2) appropriateness of the model for transient compression; and (3) determining glottal closure instants in speech using a short-time SEGD model of the linear prediction residue.

Layerwise decomposition of water dynamics in reverse micelles: A simulation study of two-dimensional infrared spectrum

We present computer simulation study of two-dimensional infrared spectroscopy (2D-IR) of water confined in reverse micelles (RMs) of various sizes. The present study is motivated by the need to understand the altered dynamics of confined water by performing layerwise decomposition of water, with an aim to quantify the relative contributions of different layers water molecules to the calculated 2D-IR spectrum. The 0-1 transition spectra clearly show substantial elongation, due to in-homogeneous broadening and incomplete spectral diffusion, along the diagonal in the surface water layer of different sized RMs. Fitting of the frequency fluctuation correlation functions reveal that the motion of the surface water molecules is sub-diffusive and indicate the constrained nature of their dynamics. This is further supported by two peak nature of the angular analogue of van Hove correlation function. With increasing system size, the water molecules become more diffusive in nature and spectral diffusion almost completes in the central layer of the larger size RMs. Comparisons between experiments and simulations establish the correspondence between the spectral decomposition available in experiments with the spatial decomposition available in simulations. Simulations also allow a quantitative exploration of the relative role of water, sodium ions, and sulfonate head groups in vibrational dephasing. Interestingly, the negative cross correlation between force on oxygen and hydrogen of O-H bond in bulk water significantly decreases in the surface layer of each RM. This negative cross correlation gradually increases in the central water pool with increasing RMs size and this is found to be partly responsible for the faster relaxation rate of water in the central pool. (C) 2013 AIP Publishing LLC.

Constrained Linear Spectral Unmixing Technique for Regional Land Cover Mapping Using MODIS Data

Over the last few decades, there has been a significant land cover (LC) change across the globe due to the increasing demand of the burgeoning population and urban sprawl. In order to take account of the change, there is a need for accurate and up-to-date LC maps. Mapping and monitoring of LC in India is being carried out at national level using multi-temporal IRS AWiFS data. Multispectral data such as IKONOS, Landsat-TM/ETM+, IRS-ICID LISS-III/IV, AWiFS and SPOT-5, etc. have adequate spatial resolution (similar to 1m to 56m) for LC mapping to generate 1:50,000 maps. However, for developing countries and those with large geographical extent, seasonal LC mapping is prohibitive with data from commercial sensors of limited spatial coverage. Superspectral data from the MODIS sensor are freely available, have better temporal (8 day composites) and spectral information. MODIS pixels typically contain a mixture of various LC types (due to coarse spatial resolution of 250, 500 and 1000 in), especially in more fragmented landscapes. In this context, linear spectral unmixing would be useful for mapping patchy land covers, such as those that characterise much of the Indian subcontinent. This work evaluates the existing unmixing technique for LC mapping using MODIS data, using end-members that are extracted through Pixel Purity Index (PPI), Scatter plot and N-dimensional visualisation. The abundance maps were generated for agriculture, built up, forest, plantations, waste land/others and water bodies. The assessment of the results using ground truth and a LISS-III classified map shows 86% overall accuracy, suggesting the potential for broad-scale applicability of the technique with superspectral data for natural resource planning and inventory applications. Index Terms-Remote sensing, digital

1H and 13C NMR spectra of some unsymmetric N,N-dipyridyl ureas: spectral assignments and molecular conformation

Abstract: The H-1 NMR spectra of N-(2-pyridyl), N'-(3-pyridyl)ureas and N-(2-pyridyl), N'-(4-pyridyl)ureas in CDCl3 and (CD3)(2)CO have been assigned with the aid of COSY and NOE experiments and chemical shift and coupling constant correlations, The C-13 NMR spectra in CDCl3 were analysed utilizing the HETCOR and proton coupled spectra, The H-1 NMR spectra, NOE effects and MINDO/3 calculations have been utilized to show that the molecular conformation of these compounds has the 2-pyridyl ring coplanar with the urea plane with the N-H group hydrogen bonded to the nitrogen of the 2-pyridyl group on the other urea nitrogen while the 3/4-pyridyl group rotates rapidly about the N-C-3/N-C-4 bond.

Influence of friction during forming processes-a study using a numerical simulation technique

Friction has an important influence in metal forming operations, as it contributes to the success or otherwise of the process. In the present investigation, the effect of friction on metal forming was studied by simulating compression tests on cylindrical Al-Mg alloy using the finite element method (FEM) technique. Three kinds of compression tests were considered wherein a constant coefficient of friction was employed at the upper die-work-piece interface. However, the coefficient of friction between the lower die-work-piece interfaces was varied in the tests. The simulation results showed that a difference in metal flow occurs near the interfaces owing to the differences in the coefficient of friction. It was concluded that the variations in the coefficient of friction between the dies and the work-piece directly affect the stress distribution and shape of the work-piece, having implications on the microstructure of the material being processed.

On the sensitivity of elastic waves due to structural damages:Time-frequency based indexing method

Time-frequency analysis of various simulated and experimental signals due to elastic wave scattering from damage are performed using wavelet transform (WT) and Hilbert-Huang transform (HHT) and their performances are compared in context of quantifying the damages. Spectral finite element method is employed for numerical simulation of wave scattering. An analytical study is carried out to study the effects of higher-order damage parameters on the reflected wave from a damage. Based on this study, error bounds are computed for the signals in the spectral and also on the time-frequency domains. It is shown how such an error bound can provide all estimate of error in the modelling of wave propagation in structure with damage. Measures of damage based on WT and HHT is derived to quantify the damage information hidden in the signal. The aim of this study is to obtain detailed insights into the problem of (1) identifying localised damages (2) dispersion of multifrequency non-stationary signals after they interact with various types of damage and (3) quantifying the damages. Sensitivity analysis of the signal due to scattered wave based on time-frequency representation helps to correlate the variation of damage index measures with respect to the damage parameters like damage size and material degradation factors.