Prediction of electronically nonadiabatic decomposition mechanisms of isolated gas phase nitrogen-rich energetic salt: Guanidium-triazolate

Electronically nonadiabatic decomposition pathways of guanidium triazolate are explored theoretically. Nonadiabatically coupled potential energy surfaces are explored at the complete active space self-consistent field (CASSCF) level of theory. For better estimation of energies complete active space second order perturbation theories (CASPT2 and CASMP2) are also employed. Density functional theory (DFT) with B3LYP functional and MP2 level of theory are used to explore subsequent ground state decomposition pathways. In comparison with all possible stable decomposition products (such as, N-2, NH3, HNC, HCN, NH2CN and CH3NC), only NH3 (with NH2CN) and N-2 are predicted to be energetically most accessible initial decomposition products. Furthermore, different conical intersections between the S-1 and S-0 surfaces, which are computed at the CASSCF(14,10)/6-31G(d) level of theory, are found to play an essential role in the excited state deactivation process of guanidium triazolate. This is the first report on the electronically nonadiabatic decomposition mechanisms of isolated guanidium triazolate salt. (C) 2015 Elsevier B.V. All rights reserved.

Delineation of homogeneous hydrometeorological regions using wavelet-based global fuzzy cluster analysis

Identification of homogeneous hydrometeorological regions (HMRs) is necessary for various applications. Such regions are delineated by various approaches considering rainfall and temperature as two key variables. In conventional approaches, formation of regions is based on principal components (PCs)/statistics/indices determined from time series of the key variables at monthly and seasonal scales. An issue with use of PCs for regionalization is that they have to be extracted from contemporaneous records of hydrometeorological variables. Therefore, delineated regions may not be effective when the available records are limited over contemporaneous time period. A drawback associated with the use of statistics/indices is that they do not provide effective representation of the key variables when the records exhibit non-stationarity. Consequently, the resulting regions may not be effective for the desired purpose. To address these issues, a new approach is proposed in this article. The approach considers information extracted from wavelet transformations of the observed multivariate hydrometeorological time series as the basis for regionalization by global fuzzy c-means clustering procedure. The approach can account for dynamic variability in the time series and its non-stationarity (if any). Effectiveness of the proposed approach in forming HMRs is demonstrated by application to India, as there are no prior attempts to form such regions over the country. Drought severity-area-frequency (SAF) curves are constructed corresponding to each of the newly formed regions for the use in regional drought analysis, by considering standardized precipitation evapotranspiration index (SPEI) as the drought indicator.

Comparison of Matching Pursuit Algorithm with Other Signal Processing Techniques for Computation of the Time-Frequency Power Spectrum of Brain Signals

Signals recorded from the brain often show rhythmic patterns at different frequencies, which are tightly coupled to the external stimuli as well as the internal state of the subject. In addition, these signals have very transient structures related to spiking or sudden onset of a stimulus, which have durations not exceeding tens of milliseconds. Further, brain signals are highly nonstationary because both behavioral state and external stimuli can change on a short time scale. It is therefore essential to study brain signals using techniques that can represent both rhythmic and transient components of the signal, something not always possible using standard signal processing techniques such as short time fourier transform, multitaper method, wavelet transform, or Hilbert transform. In this review, we describe a multiscale decomposition technique based on an over-complete dictionary called matching pursuit (MP), and show that it is able to capture both a sharp stimulus-onset transient and a sustained gamma rhythm in local field potential recorded from the primary visual cortex. We compare the performance of MP with other techniques and discuss its advantages and limitations. Data and codes for generating all time-frequency power spectra are provided.

FAST AND ACCURATE BILATERAL FILTERING USING GAUSS-POLYNOMIAL DECOMPOSITION

The bilateral filter is a versatile non-linear filter that has found diverse applications in image processing, computer vision, computer graphics, and computational photography. A common form of the filter is the Gaussian bilateral filter in which both the spatial and range kernels are Gaussian. A direct implementation of this filter requires O(sigma(2)) operations per pixel, where sigma is the standard deviation of the spatial Gaussian. In this paper, we propose an accurate approximation algorithm that can cut down the computational complexity to O(1) per pixel for any arbitrary sigma (constant-time implementation). This is based on the observation that the range kernel operates via the translations of a fixed Gaussian over the range space, and that these translated Gaussians can be accurately approximated using the so-called Gauss-polynomials. The overall algorithm emerging from this approximation involves a series of spatial Gaussian filtering, which can be efficiently implemented (in parallel) using separability and recursion. We present some preliminary results to demonstrate that the proposed algorithm compares favorably with some of the existing fast algorithms in terms of speed and accuracy.

Thermal Decomposition of 1,2-Dichloroethane in a Single-Pulse Shock Tube

在单脉冲激波管上,研究了1,2-二氯乙烷的热裂解.实验的激波条件为:温度区间1020 K＜T＜1190 K, 压力: P=0.12 MPa,实验时间τ=0.5 ms;实验气体为1,2-二氯乙烷稀释于Ar气中(3.95 mmol/L).以4-甲基-1-环己烯作为对比速率法实验的内标物,用4-甲基-1-环己烯开环反应的速率常数k=1015.3exp(-33400/T) s-1,以及从其产物的浓度推定出实验温度.经激波加热后的实验气体的终产物用气相色谱分析出主要成分为C2H3Cl,指示出主要反应通道为β消去反应.如把所有产物C2H3Cl都归于β消去反应,则可推定出表观之反应速率常数k1a=5.0×1013exp(-30000/T) s-1.对于由C-Cl键断键反应引发的链反应的可能影响做了分析研究.用了一种简便分析可推知在实验的温度范围内的低端(1020 K)链反应的影响可以忽略,而在其高端(1190 K)链反应将给出10%的终产物C2H3Cl的附加浓度,获得真实的β消去反应速率常数则必须把这部分予以扣除.经过这样的校正之后,最后得到CH2ClCH2Clβ消去反应速率常数为k1c=2.3×1013exp(-29200/T) s-1.

A Bayesian wavelet-based multidimensional deconvolution with sub-band emphasis

This paper proposes a new algorithm for waveletbased multidimensional image deconvolution which employs subband-dependent minimization and the dual-tree complex wavelet transform in an iterative Bayesian framework. In addition, this algorithm employs a new prior instead of the popular ℓ1 norm, and is thus able to embed a learning scheme during the iteration which helps it to achieve better deconvolution results and faster convergence. © 2008 IEEE.

Image deconvolution using a Gaussian scale mixtures model to approximate the wavelet sparseness constraint

This paper proposes to use an extended Gaussian Scale Mixtures (GSM) model instead of the conventional ℓ1 norm to approximate the sparseness constraint in the wavelet domain. We combine this new constraint with subband-dependent minimization to formulate an iterative algorithm on two shift-invariant wavelet transforms, the Shannon wavelet transform and dual-tree complex wavelet transform (DTCWT). This extented GSM model introduces spatially varying information into the deconvolution process and thus enables the algorithm to achieve better results with fewer iterations in our experiments. ©2009 IEEE.

Packet error rate and bit error rate non-deterministic relationship in optical network applications

The non-deterministic relationship between Bit Error Rate and Packet Error Rate is demonstrated for an optical media access layer in common use. We show that frequency components of coded, non-random data can cause this relationship. © 2005 Optical Society of America.

Significant Residue Features Revealed By Eigenvalue Decomposition Analysis Of Blosum Matrices

Here we attempt to characterize protein evolution by residue features which dominate residue substitution in homologous proteins. Evolutionary information contained in residue substitution matrix is abstracted with the method of eigenvalue decomposition. Top eigenvectors in the eigenvalue spectrums are analyzed as function of the level of similarity, i.e. sequence identity (SI) between homologous proteins. It is found that hydrophobicity and volume are two significant residue features conserved in protein evolution. There is a transition point at SI approximate to 45%. Residue hydrophobicity is a feature governing residue substitution as SI >= 45%. Whereas below this SI level, residue volume is a dominant feature. (C) 2007 Elsevier B.V. All rights reserved.