Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory

We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally tuned range-separated hybrid density functional theory. The approach, which is fully couched within the formal framework of generalized Kohn-Sham theory, allows for the accurate prediction of exciton binding energies. We demonstrate our approach through first principles calculations of one- and two-particle excitations in pentacene, a molecular semiconducting crystal, where our work is in excellent agreement with experiments and prior computations. We further show that with one adjustable parameter, set to produce the known band gap, this method accurately predicts band structures and optical spectra of silicon and lithium fluoride, prototypical covalent and ionic solids. Our findings indicate that for a broad range of extended bulk systems, this method may provide a computationally inexpensive alternative to many-body perturbation theory, opening the door to studies of materials of increasing size and complexity.

Effective Degradation of Aqueous Nitrobenzene Using the SrFeO3-delta Photocatalyst under UV Illumination and Its Kinetics and Mechanistic Studies

In this article, the SrFeO3-delta photocatalyst was synthesized by a solution combustion method and applied for the photocatalytic degradation of aqueous nitrobenzene in the presence and absence of H2O2. The SrFeO3-delta photocatalyst was characterized by XRD, FT-IR, FE-SEM, TEM, TG-DTG, XPS, and UV visible spectroscopy. The band gap energy of SrFeO3-delta was found to be 3.75 eV which lies in the UV region. The XPS results indicate that the oxidation state of Sr and Fe in SrFeO3-delta was 2+ and 3+, respectively, and the surface atomic ratio of Sr and Fe is 0.995. The photocatalytic activity reveals that the degradation of nitrobenzene over the SrFeO3-delta catalyst itself (UV/SFO) is superior compared to SrFeO3-delta in the presence of H2O2 (UV/SFO/H2O2) with a degradation efficiency of 99-96%. The degradation of nitrobenzene obeys first-order kinetics in both UV/SFO and UV/SFO/H2O2 processes. The decrease in degradation efficiency with UV/SFO/H2O2 was attributed due to the formation of strontium carbonate on the photocatalyst surface.

Meshless Local Petrov-Galerkin Method for Rotating Euler-Bernoulli Beam

Free vibration problem of a rotating Euler-Bernoulli beam is solved with a truly meshless local Petrov-Galerkin method. Radial basis function and summation of two radial basis functions are used for interpolation. Radial basis function satisfies the Kronecker delta property and makes it simpler to apply the essential boundary conditions. Interpolation with summation of two radial basis functions increases the node carrying capacity within the sub-domain of the trial function and higher natural frequencies can be computed by selecting the complete domain as a sub-domain of the trial function. The mass and stiffness matrices are derived and numerical results for frequencies are obtained for a fixed-free beam and hinged-free beam simulating hingeless and articulated helicopter blades. Stiffness and mass distribution suitable for wind turbine blades are also considered. Results show an accurate match with existing literature.

Synthesis and Photoluminescence Properties of Eu3+ activated Ce0.5Al0.5O2-delta Nanophosphors for WLEDs Application

A series of Eu3+ activated Ce0.5Al0.5O2-delta nanophosphors have been synthesized by the nitrate - citrate gel combustion method. All the compounds crystallized in the cubic fluorite CeO2 structure with space group Fm-3m (No. 225). FESEM revealed the flakes-like morphology. The average particle size was estimated from TEM studies and found to be in the range 15-25 nm. The values were in good agreement with the Scherer's method. In photoluminescence (PL) spectra, the D-5(0) -> F-7(2) (612 nm) transition dominates than other transitions which indicates that the Eu3+ ions occupy a site without inversion center. CIE chromaticity diagram confirmed that these nanophosphors can be useful in the fabrication of red component in white light emitting diodes (WLEDs).

Functional expression and purification of Anabaena PCC 7120 XisA protein

Anabaena PCC 7120 xisA gene product mediates the site-specific excision of 11,278 bp nifD element in heterocysts formed under nitrogen starvation conditions. Although XisA protein possesses both site-specific recombinase and endonuclease activities, till date neither xisA transcript nor XisA protein has been detected. Gene encoding XisA protein was isolated from plasmid pMX25 and overexpressed in Escherichia coli BL21 DE3 yielding 7.7 mg enzyme per L of growth culture in soluble fraction. His-tagged XisA was purified using Ni-NTA affinity chromatography with 95% recovery. The purified XisA showed a single band on SDS-PAGE with molecular mass of 52 kDa. Identity of XisA was confirmed by MALDI-TOF analysis and functionality of enzyme was confirmed using restriction digestion. A PCR based method was developed to monitor excision by XisA, which displayed near 100% activity in E. coli within 1 h at 37 degrees C on LB under static condition. (C) 2015 Elsevier Inc. All rights reserved.

Micro-satellite angular rate estimation using second-order sliding mode observer

Development of computationally efficient and accurate attitude rate estimation algorithm using low-cost commercially available star sensor arrays and processing unit for micro-satellite mission is presented. Our design reduces the computational load of least square (LS)-based rate estimation method while maintaining the same accuracy compared to other rate estimation approaches. Furthermore, rate estimation accuracy is improved by using recently developed fast and accurate second-order sliding mode observer (SOSMO) scheme. It also gives robust estimation in the presence of modeling uncertainties, unknown disturbances, and measurement noise. Simulation study shows that rate estimation accuracy achieved by our LS-based method is comparable with other methods for a typical commercially available star sensor array. The robustness analysis of SOSMO with respect to measurement noise is also presented in this paper. Simulation test bench for a practical scenario of satellite rate estimation uses moment-of-inertia variation and environmental disturbances affecting a typical micro-satellite at 500km circular orbit. Comparison studies of SOSMO with 1-SMO and pseudo-linear Kalman filter show that satisfactory estimation accuracy is achieved by SOSMO.

Tracking the migration of the Indian continent using the carbonate clumped isotope technique on Phanerozoic soil carbonates

Approximately 140 million years ago, the Indian plate separated from Gondwana and migrated by almost 90 degrees latitude to its current location, forming the Himalayan-Tibetan system. Large discrepancies exist in the rate of migration of Indian plate during Phanerozoic. Here we describe a new approach to paleo-latitudinal reconstruction based on simultaneous determination of carbonate formation temperature and delta O-18 of soil carbonates, constrained by the abundances of C-13-O-18 bonds in palaeosol carbonates. Assuming that the palaeosol carbonates have a strong relationship with the composition of the meteoric water, delta O-18 carbonate of palaeosol can constrain paleo-latitudinal position. Weighted mean annual rainfall delta O-18 water values measured at several stations across the southern latitudes are used to derive a polynomial equation: delta(18)Ow = -0.006 x (LAT)(2) - 0.294 x (LAT) - 5.29 which is used for latitudinal reconstruction. We use this approach to show the northward migration of the Indian plate from 46.8 +/- 5.8 degrees S during the Permian (269 M. y.) to 30 +/- 11 degrees S during the Triassic (248 M. y.), 14.7 +/- 8.7 degrees S during the early Cretaceous (135 M. y.), and 28 +/- 8.8 degrees S during the late Cretaceous ( 68 M. y.). Soil carbonate delta O-18 provides an alternative method for tracing the latitudinal position of Indian plate in the past and the estimates are consistent with the paleo-magnetic records which document the position of Indian plate prior to 135 +/- 3 M. y.

Ellipse Fitting Using the Finite Rate of Innovation Sampling Principle

Standard approaches for ellipse fitting are based on the minimization of algebraic or geometric distance between the given data and a template ellipse. When the data are noisy and come from a partial ellipse, the state-of-the-art methods tend to produce biased ellipses. We rely on the sampling structure of the underlying signal and show that the x- and y-coordinate functions of an ellipse are finite-rate-of-innovation (FRI) signals, and that their parameters are estimable from partial data. We consider both uniform and nonuniform sampling scenarios in the presence of noise and show that the data can be modeled as a sum of random amplitude-modulated complex exponentials. A low-pass filter is used to suppress noise and approximate the data as a sum of weighted complex exponentials. The annihilating filter used in FRI approaches is applied to estimate the sampling interval in the closed form. We perform experiments on simulated and real data, and assess both objective and subjective performances in comparison with the state-of-the-art ellipse fitting methods. The proposed method produces ellipses with lesser bias. Furthermore, the mean-squared error is lesser by about 2 to 10 dB. We show the applications of ellipse fitting in iris images starting from partial edge contours, and to free-hand ellipses drawn on a touch-screen tablet.

Regulation of Growth, Cell Shape, Cell Division, and Gene Expression by Second Messengers (p)ppGpp and Cyclic Di-GMP in Mycobacterium smegmatis

The alarmone (p)ppGpp regulates transcription, translation, replication, virulence, lipid synthesis, antibiotic sensitivity, biofilm formation, and other functions in bacteria. Signaling nucleotide cyclic di-GMP (c-di-GMP) regulates biofilm formation, motility, virulence, the cell cycle, and other functions. In Mycobacterium smegmatis, both (p) ppGpp and c-di-GMP are synthesized and degraded by bifunctional proteins Rel(Msm) and DcpA, encoded by rel(Msm) and dcpA genes, respectively. We have previously shown that the Delta rel(Msm) and Delta dcpA knockout strains are antibiotic resistant and defective in biofilm formation, show altered cell surface properties, and have reduced levels of glycopeptidolipids and polar lipids in their cell wall (K. R. Gupta, S. Kasetty, and D. Chatterji, Appl Environ Microbiol 81:2571-2578, 2015, http://dx.doi.org/10.1128/AEM.03999-14). In this work, we have explored the phenotypes that are affected by both (p) ppGpp and c-di-GMP in mycobacteria. We have shown that both (p) ppGpp and c-di-GMP are needed to maintain the proper growth rate under stress conditions such as carbon deprivation and cold shock. Scanning electron microscopy showed that low levels of these second messengers result in elongated cells, while high levels reduce the cell length and embed the cells in a biofilm-like matrix. Fluorescence microscopy revealed that the elongated Delta rel(Msm) and Delta dcpA cells are multinucleate, while transmission electron microscopy showed that the elongated cells are multiseptate. Gene expression analysis also showed that genes belonging to functional categories such as virulence, detoxification, lipid metabolism, and cell-wall-related processes were differentially expressed. Our results suggests that both (p) ppGpp and c-di-GMP affect some common phenotypes in M. smegmatis, thus raising a possibility of cross talk between these two second messengers in mycobacteria. IMPORTANCE Our work has expanded the horizon of (p) ppGpp and c-di-GMP signaling in Gram-positive bacteria. We have come across a novel observation that M. smegmatis needs (p) ppGpp and c-di-GMP for cold tolerance. We had previously shown that the Delta rel(Msm) and Delta dcpA strains are defective in biofilm formation. In this work, the overproduction of (p) ppGpp and c-di-GMP encased M. smegmatis in a biofilm-like matrix, which shows that both (p) ppGpp and c-di-GMP are needed for biofilm formation. The regulation of cell length and cell division by (p) ppGpp was known in mycobacteria, but our work shows that c-di-GMP also affects the cell size and cell division in mycobacteria. This is perhaps the first report of c-di-GMP regulating cell division in mycobacteria.

Monte-Carlo simulation of surface crack growth rate for offshore structural steel E36-Z35

The Monte- Carlo method is used to simulate the surface fatigue crack growth rate for offshore structural steel E36-Z35, and to determine the distributions and relevance of the parameters in the Paris equation. By this method, the time and cost of fatigue crack propagation testing can be reduced. The application of the method is demonstrated by use of four sets of fatigue crack propagation data for offshore structural steel E36-Z35. A comparison of the test data with the theoretical prediction for surface crack growth rate shows the application of the simulation method to the fatigue crack propagation tests is successful.

Modified Simplified Rate Equation Model of Flowing Chemical Oxygen-Iodine Laser and its Application

A modified simplified rate equation (RE) model of flowing chemical oxygen-iodine laser (COIL), which is adapted to both the condition of homogeneous broadening and inhomogeneous broadening being of importance and the condition of inhomogeneous broadening being predominant, is presented for performance analyses of a COIL. By using the Voigt profile function and the gain-equal-loss approximation, a gain expression has been deduced from the rate equations of upper and lower level laser species. This gain expression is adapted to the conditions of very low gas pressure up to quite high pressure and can deal with the condition of lasing frequency being not equal to the central one of spectral profile. The expressions of output power and extraction efficiency in a flowing COIL can be obtained by solving the coupling equations of the deduced gain expression and the energy equation which expresses the complete transformation of the energy stored in singlet delta state oxygen into laser energy. By using these expressions, the RotoCOIL experiment is simulated, and obtained results agree well with experiment data. Effects of various adjustable parameters on the performances of COIL are also presented.

Determination of Proper Processing Conditions of Material Surface Heat Treatment Through Finite Element Method

A two-dimensional model has been developed based on the experimental results of stainless steel remelting with the laminar plasma technology to investigate the transient thermo-physical characteristics of the melt pool liquids. The influence of the temperature field, temperature gradient, solidification rate and cooling rate on the processing conditions has been investigated numerically. Not only have the appropriate processing conditions been determined according to the calculations, but also they have been predicted with a criterion established based on the concept of equivalent temperature area density (ETAD) that is actually a function of the processing parameters and material properties. The comparison between the resulting conditions shows that the ETAD method can better predict the optimum condition.

Investigation on Depth of Heat Affected Zone of Discharge Spot by High Repetitive Rate YAG Laser-Induced Discharge Texturing

It is known that the press formability and the elongation of laser textured sheet are improved, and the service life of textured roll is longer than that of the un-textured roll due to hardening of the treated surface. One of the goals to develop high repetitive rate YAG laser-induced discharge texturing (LIDT) is to get deeper hardening zone. By observing and measuring cross-section of LIDT spots in different discharge conditions, it is found that the single-crater, which is formed by the discharge conditions of anode, which is covered by an oil film and with rectangular current waveform, has the most depth of heat affected zone (HAZ) comparing with other crater shapes when discharge energy is the same. The depth of HAZ is mainly depends on pulse duration when the discharge spot is single-crater. The results are analyzed.

Kinetic measurements of cell surface E-selectin/carbohydrate ligand interactions

Selectin/ligand interactions initiate the multistep adhesion and signaling cascades in the recruitment of leukocytes from circulation to inflamed tissues and may also play a role in tumor metastasis. Kinetic properties of these interactions are essential determinants governing blood-borne cells' tethering to and rolling on the vessel wall. Extending our recently developed micropipette method, we have measured the kinetic rates of E-selectin/ligand interactions. Red cells coated with an E-selectin construct were allowed to bind HL-60 or Colo-205 cells bearing carbohydrate ligands. Specific adhesions were observed to occur at isolated points, the frequency of which followed a Poisson distribution. These point attachments were formed at the same rate with both the HL-60 and Colo-205 cells (0.14 +/- 0.04 and 0.13 +/- 0.03 mum(2) s(-1) per unit density of E-selectin, respectively) but dissociated from the former at a rate twice as fast as did from the latter (0.92 +/- 0.23 and 0.44 +/- 0.10 s(-1), respectively). The reverse rates agree well with those measured by the flow chamber. The forward rates are orders of magnitude higher than those of Fc gamma receptors interacting with IgG measured under similar conditions, consistent with the rapid kinetics requirement for the function of E-selectin/ligand binding, which is to capture leukocytes on endothelial surfaces from flow.

A New Version of Smoothed Point Method to Simulate Linear Elastic Wave Propagation

By using the kernel function of the smoothed particle hydrodynamics (SPH) and modification of statistical volumes of the boundary points and their kernel functions, a new version of smoothed point method is established for simulating elastic waves in solid. With the simplicity of SPH kept, the method is easy to handle stress boundary conditions, especially for the transmitting boundary condition. A result improving by de-convolution is also proposed to achieve high accuracy under a relatively large smooth length. A numerical example is given and compared favorably with the analytical solution.