The X-C center dot center dot center dot Y (X = O/F, Y = O/S/F/Cl/Br/N/P) `carbon bond' and hydrophobic interactions

While the tetrahedral face of methane has an electron rich centre and can act as a hydrogen bond acceptor, substitution of one of its hydrogens with some electron withdrawing group (such as -F/OH) can make the opposite face electron deficient. Electrostatic potential calculations confirm this and high level quantum calculations show interactions between the positive face of methanol/methyl fluoride and electron rich centers of other molecules such as H2O. Analysis of the wave functions of atoms in molecules shows the presence of an unusual C center dot center dot center dot Y interaction, which could be called `carbon bonding'. NBO analysis and vibrational frequency shifts confirm the presence of this interaction. Given the properties of alkyl groups bonded to electronegative elements in biological molecules, such interactions could play a significant role, which is yet to be recognized. This and similar interactions could give an enthalpic contribution to what is called the `hydrophobic interactions'.

Simple theoretical analysis of the effective electron mass in semiconductor nanowires

In this paper we study the effective electron mass (EEM) in Nano wires (NWs) of nonlinear optical materials on the basis of newly formulated electron dispersion relation by considering all types of anisotropies of the energy band constants within the framework of k . p formalism. The results for NWs of III-V, ternary and quaternary semiconductors form special cases of our generalized analysis. We have also investigated the EEM in NWs of Bi, IV-VI, stressed Kane type materials, Ge, GaSb and Bi2Te3 by formulating the appropriate 1D dispersion law in each case by considering the influence of energy band constants in the respective cases. It has been found that the 1D EEM in nonlinear optical materials depend on the size quantum numbers and Fermi energy due to the anisotropic spin orbit splitting constant and the crystal field splitting respectively. The 1D EEM is Bi, IV-VI, stressed Kane type semiconductors and Ge also depends on both the Fermi energy and the size quantum numbers which are the characteristic features of such NWs. The EEM increases with increase in concentration and decreasing film thickness and for ternary and quaternary compounds the EEM increases with increase in alloy composition. Under certain special conditions all the results for all the materials get simplified into the well known parabolic energy bands and thus confirming the compatibility test.

Performance Analysis of Strained Monolayer MoS2 MOSFET

We present a computational study on the impact of tensile/compressive uniaxial (epsilon(xx)) and biaxial (epsilon(xx) = epsilon(yy)) strain on monolayer MoS2, n-, and p-MOSFETs. The material properties like band structure, carrier effective mass, and the multiband Hamiltonian of the channel are evaluated using the density functional theory. Using these parameters, self-consistent Poisson-Schrodinger solution under the nonequilibrium Green's function formalism is carried out to simulate the MOS device characteristics. 1.75% uniaxial tensile strain is found to provide a minor (6%) ON current improvement for the n-MOSFET, whereas same amount of biaxial tensile strain is found to considerably improve the p-MOSFET ON currents by 2-3 times. Compressive strain, however, degrades both n-MOS and p-MOS devices performance. It is also observed that the improvement in p-MOSFET can be attained only when the channel material becomes indirect gap in nature. We further study the performance degradation in the quasi-ballistic long-channel regime using a projected current method.

Exploration of deleterious single nucleotide polymorphisms in the components of human P bodies: An in silico approach

P bodies are 100-300 nm sized organelles involved in mRNA silencing and degradation. A total of 60 human proteins have been reported to localize to P bodies. Several human SNPs contribute to complex diseases by altering the structure and function of the proteins. Also, SNPs alter various transcription factors binding, splicing and miRNA regulatory sites. Owing to the essential functions of P bodies in mRNA regulation, we explored computationally the functional significance of SNPs in 7 P body components such as XRN1, DCP2, EDC3, CPEB1, GEMIN5, STAU1 and TRIM71. Computational analyses of non-synonymous SNPs of these components was initiated using well utilized publicly available software programs such as the SIFT, followed by PolyPhen, PANTHER, MutPred, I-Mutant-2.0 and PhosSNP 1.0. Functional significance of noncoding SNPs in the regulatory regions were analysed using FastSNP. Utilizing miRSNP database, we explored the role of SNPs in the context that alters the miRNA binding sites in the above mentioned genes. Our in silico studies have identified various deleterious SNPs and this cataloguing is essential and gives first hand information for further analysis by in vitro and in vivo methods for a better understanding of maintenance, assembly and functional aspects of P bodies in both health and disease. (C) 2013 Elsevier B.V. All rights reserved.

Estimation of Probabilistic Bounds on Phase CPI and Relevance in WCET Analysis

Estimating program worst case execution time(WCET) accurately and efficiently is a challenging task. Several programs exhibit phase behavior wherein cycles per instruction (CPI) varies in phases during execution. Recent work has suggested the use of phases in such programs to estimate WCET with minimal instrumentation. However the suggested model uses a function of mean CPI that has no probabilistic guarantees. We propose to use Chebyshev's inequality that can be applied to any arbitrary distribution of CPI samples, to probabilistically bound CPI of a phase. Applying Chebyshev's inequality to phases that exhibit high CPI variation leads to pessimistic upper bounds. We propose a mechanism that refines such phases into sub-phases based on program counter(PC) signatures collected using profiling and also allows the user to control variance of CPI within a sub-phase. We describe a WCET analyzer built on these lines and evaluate it with standard WCET and embedded benchmark suites on two different architectures for three chosen probabilities, p={0.9, 0.95 and 0.99}. For p= 0.99, refinement based on PC signatures alone, reduces average pessimism of WCET estimate by 36%(77%) on Arch1 (Arch2). Compared to Chronos, an open source static WCET analyzer, the average improvement in estimates obtained by refinement is 5%(125%) on Arch1 (Arch2). On limiting variance of CPI within a sub-phase to {50%, 10%, 5% and 1%} of its original value, average accuracy of WCET estimate improves further to {9%, 11%, 12% and 13%} respectively, on Arch1. On Arch2, average accuracy of WCET improves to 159% when CPI variance is limited to 50% of its original value and improvement is marginal beyond that point.

Packet flow analysis in IP networks using data-flow analysis

Static analysis (aka offline analysis) of a model of an IP network is useful for understanding, debugging, and verifying packet flow properties of the network. Data-flow analysis is a method that has typically been applied to static analysis of programs. We propose a new, data-flow based approach for static analysis of packet flows in networks. We also investigate an application of our analysis to the problem of inferring a high-level policy from the network, which has been addressed in the past only for a single router.

Seismic hazard analysis of Lucknow considering local and active seismic gaps

The Himalayas are one of very active seismic regions in the world where devastating earthquakes of 1803 Bihar-Nepal, 1897 Shillong, 1905 Kangra, 1934 Bihar-Nepal, 1950 Assam and 2011 Sikkim were reported. Several researchers highlighted central seismic gap based on the stress accumulation in central part of Himalaya and the non-occurrence of earthquake between 1905 Kangra and 1934 Bihar-Nepal. The region has potential of producing great seismic event in the near future. As a result of this seismic gap, all regions which fall adjacent to the active Himalayan region are under high possible seismic hazard due to future earthquakes in the Himalayan region. In this study, the study area of the Lucknow urban centre which lies within 350 km from the central seismic gap has been considered for detailed assessment of seismic hazard. The city of Lucknow also lies close to Lucknow-Faizabad fault having a seismic gap of 350 years. Considering the possible seismic gap in the Himalayan region and also the seismic gap in Lucknow-Faizabad fault, the seismic hazard of Lucknow has been studied based on deterministic and the probabilistic seismic hazard analysis. Results obtained show that the northern and western parts of Lucknow are found to have a peak ground acceleration of 0.11-0.13 g, which is 1.6- to 2.0-fold higher than the seismic hazard compared to the other parts of Lucknow.

Experimental evidence for `carbon bonding' in the solid state from charge density analysis

The validity of the newly proposed `carbon bonding', an interaction where a carbon atom acts as an electrophilic site towards a variety of nucleophiles, has been investigated in the solid state. X-ray charge density analysis provides experimental evidence for this hitherto unexplored interaction and unravels its nature and strength.

Transverse single spin asymmetry in e+p↑→e+J/ψ+X and transverse momentum dependent evolution of the Sivers function

We extend our analysis of transverse single spin asymmetry in electroproduction of J/ψ to include the effect of the scale evolution of the transverse momentum dependent (TMD) parton distribution functions and gluon Sivers function. We estimate single spin asymmetry for JLab, HERMES, COMPASS, and eRHIC energies using the color evaporation model of charmonium production, using an analytically obtained approximate solution of TMD evolution equations discussed in the literature. We find that there is a reduction in the asymmetry compared with our predictions for the earlier case considered by us, wherein the Q2 dependence came only from DGLAP evolution of the unpolarized gluon densities and a different parametrization of the TMD Sivers function was used.

Flow resistance network analysis of the back-pressure of automotive mufflers

Complexity of mufflers generally introduces considerable pressure drop, which affects the engine performance adversely. Not much literature is available for pressure drop across perforates. In this paper, the stagnation pressure drop across perforated muffler elements has been measured experimentally and generalized expressions have been developed for the pressure loss across cross-flow expansion and cross-flow contraction elements. A flow resistance model available in the literature has been made use of to analytically determine the flow distribution and thereby the pressure drop of mufflers. A generalized expression has been derived here for evaluation of the equivalent flow resistance for parallel flow paths. Expressions for flow resistance across perforated elements, derived by means of flow experiments, have been implemented in the flow resistance network. The results have been validated with experimental data. Thus, the newly developed integrated flow resistance networks would enable us to determine the normalized stagnation pressure drop of commercial automotive mufflers, thus enabling an efficient flow-acoustic design of silencing systems.

Autocatalytic duplex Ni-P/Ni-W-P coatings on AZ31B magnesium alloy

Autocatalytic duplex Ni-P/Ni-W-P coatings were deposited on AZ31B magnesium alloy using stabilizer free nickel carbonate bath. Some of the coated specimens were passivated in chromate solution with and without heat treatment. Plain Ni-P coatings were also prepared for comparison. Coatings were characterized for their surface morphology, composition and corrosion resistance. Energy dispersive analysis of X-ray (EDX) showed that the phosphorous content in the Ni-P coating is 6 wt.% and for Ni-W-P it reduced to 3 wt.% due to the codeposition of tungsten in the Ni-P coating. Marginal increase in P and W contents was observed on passivated coupons along with Cr (0.18 wt.%) and O (2.8 wt.%) contents. Field emission scanning electron microscopy (FESEM) examination of these coating surfaces exhibited the nodular morphology. Chromate passivated surfaces showed the presence of uniformly distributed bright Ni particles along with nodules. Potenfiodynamic polarization and electrochemical impedance spectroscopy (EIS) studies were carried out in deaerated 0.15 M NaCI solution to find out the corrosion resistance of the coatings. Among the coatings developed, duplex-heat treated-passivated (duplex-HIP) coatings showed lower corrosion current density (i(corr)) and higher polarization resistance (R-p) indicating the improved corrosion resistance. The charge transfer resistance (R-ct) value obtained for the duplex-HIP was about 170 times higher compared to that for Ni P coating. (c) 2013 Elsevier B.V. All rights reserved.

Topological analysis of electron density and the electrostatic properties of isoniazid: an experimental and theoretical study

Isoniazid (isonicotinohydrazide) is an important first-line antitubercular drug that targets the InhA enzyme which synthesizes the critical component of the mycobacterial cell wall. An experimental charge-density analysis of isoniazid has been performed to understand its structural and electronic properties in the solid state. A high-resolution single-crystal X-ray intensity data has been collected at 90 K. An aspherical multipole refinement was carried out to explore the topological and electrostatic properties of the isoniazid molecule. The experimental results were compared with the theoretical charge-density calculations performed using CRYSTAL09 with the B3LYP/6-31G** method. A topological analysis of the electron density reveals that the Laplacian of electron density of the N-N bond is significantly less negative, which indicates that the charges at the b.c.p. (bond-critical point) of the bond are least accumulated, and so the bond is considered to be weak. As expected, a strong negative electrostatic potential region is present in the vicinity of the O1, N1 and N3 atoms, which are the reactive locations of the molecule. The C-H center dot center dot center dot N, C-H center dot center dot center dot O and N-H center dot center dot center dot N types of intermolecular hydrogen-bonding interactions stabilize the crystal structure. The topological analysis of the electron density on hydrogen bonding shows the strength of intermolecular interactions.

New luminescent 2-methoxy-6-(4-methoxy-phenyl)-4-p-tolyl-nicotinonitrile: Synthesis, crystal structure, DFT and photophysical studies

In the current communication, we report the synthesis, spectroscopic, crystal structure, DFT and photophysical studies of a new nicotinonitrile derivative, viz. 2-methoxy-6-(4-methoxy-phenyl)-4-p-tolyl-nicotinonitrile (2) as a potential blue light emitting material. The compound 2 was synthesized in good yield via a simple route. The acquired spectral and elemental analysis data were in consistent with the chemical structure of 2. The single crystal study further confirms its three dimensional structure, molecular shape, and nature of short contacts. Its DFT calculations reveal that compound 2 possesses a non-planar structure and its theoretical IR spectral data are found to be in accordance with experimental values. In addition, its UV visible and fluorescence spectral measurements prove that the compound exhibits good absorption and fluorescence properties. Also, it shows positive solvatochromic effect when the solvent polarity was varied from non-polar to polar. (c) 2014 Elsevier B.V. All rights reserved.

Error analysis of discontinuous Galerkin methods for the Stokes problem under minimal regularity

In this article, we analyse several discontinuous Galerkin (DG) methods for the Stokes problem under minimal regularity on the solution. We assume that the velocity u belongs to H-0(1)(Omega)](d) and the pressure p is an element of L-0(2)(Omega). First, we analyse standard DG methods assuming that the right-hand side f belongs to H-1(Omega) boolean AND L-1(Omega)](d). A DG method that is well defined for f belonging to H-1(Omega)](d) is then investigated. The methods under study include stabilized DG methods using equal-order spaces and inf-sup stable ones where the pressure space is one polynomial degree less than the velocity space.