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

The topological and the electrostatic properties of the aspirin drug molecule were determined from high-resolution X-ray diffraction data at 90 K, and the corresponding results are compared with the theoretical calculations. The electron density at the bond critical point of all chemical bonds induding the intermolecular interactions of aspirin has been quantitatively described using Bader's quantum theory of ``Atoms in Molecules''. The electrostatic potential of the molecule emphasizes the preferable binding sites of the drug and the interaction features of the molecule, which are crucial for drug-receptor recognition. The topological analysis of hydrogen bonds reveals the strength of intermolecular interactions.

Development of experimental setup for study of adsorption characteristics of porous materials down to 4.2 K

The knowledge of adsorption characteristics of activated carbon (porous material) in the temperature range from 5 to 20 K is essential when used in cryosorption pumps for nuclear fusion applications. However, such experimental data are very scarce in the literature, especially below 77 K. So, an experimental system is designed and fabricated to measure the adsorption characteristics of porous materials under variable cryogenic temperatures (from 5 K to 100 K). This is based on the commercially available micropore-analyser coupled to a closed helium cycle two-stage Gifford McMahon (GM) Cryocooler, which allows the sample to be cooled to 4.2 K. The sample port is coupled to the Cryocooler through a heat switch, which isolates this port from the cold head of the Cryocooler. By this, the sample temperature can now be varied without affecting the Cryocooler. The setup enables adsorption studies in the pressure range from atmospheric down to 10(-4) Pa. The paper describes the details of the experimental setup and presents the results of adsorption studies at 77 K for activated carbon with nitrogen as adsorbate. The system integration is now completed to enable adsorption studies at 4.2 K.

Reactions of Titanocene Bis(trimethylsilyl)acetylene Complexes with Carbodiimides: An Experimental and Theoretical Study of Complexation versus C-N Bond Activation

The reaction of the low valent metallocene(II) sources Cp'Ti-2(eta(2)-Me3SiC2SiMe3) (Cp' = eta(5)-cyclopentadienyl, 1a or eta(5)-pentamethylcyclopentadienyl, 1b) with different carbodiimide substrates RN=C=NR' 2-R-R' (R = t-Bu; R' = Et; R = R' = i-Pr; t-Bu; SiMe3; 2,4,6-Me-C6H2 and 2,6-i-Pr-C6H3) was investigated to explore the frontiers of ring strained, unusual four-membered heterometallacycles 5-R. The product complexes show dismantlement, isomerization, or C-C coupling of the applied carbodiimide substrates, respectively, to form unusual mono-, di-, and tetranuclear titanium(III) complexes. A detailed theoretical study revealed that the formation of the unusual complexes can be attributed to the biradicaloid nature of the unusual four-membered heterometallacycles 5-R, which presents an intriguing situation of M-C bonding. The combined experimental and theoretical study highlights the delicate interplay of electronic and steric effects in the stabilization of strained four-membered heterometallacycles, accounting for the isolation of the obtained complexes.

Experimental and theoretical investigation of thermoacoustic prime mover

The thermoacoustic prime mover is part of an interesting class of prime movers that can be used to generate clean energy and to drive cryogenic refrigeration systems. A thermoacoustic prime mover has been built based on the linear thermoacoustic model, which consumes thermal energy and produces acoustic energy. The objective of this article is to design a thermoacoustic prime mover that can be used as a drive for a thermoacoustic refrigerator. It is found that stack plate length and its distance from the closed end have a significant effect on the thermal efficiency of the prime mover. For different stack center positions, there is an optimum length of stack plate that has a significant effect on the performance of the thermoacoustic prime mover in terms of temperature gradient, frequency, and pressure amplitude. In this study, the experiments have been done on the thermoacoustic prime mover by varying stack position and its length with constant blockage ratio and resonator length. The results obtained from the experiments have been compared to the theoretical results acquired from DeltaEc Software.

Theoretical-experimental study of shock wave-assisted metal forming process using a diaphragmless shock tube

The use of high-velocity sheet-forming techniques where the strain rates are in excess of 10(2)/s can help us solve many problems that are difficult to overcome with traditional metal-forming techniques. In this investigation, thin metallic plates/foils were subjected to shock wave loading in the newly developed diaphragmless shock tube. The conventional shock tube used in the aerodynamic applications uses a metal diaphragm for generating shock waves. This method of operation has its own disadvantages including the problems associated with repeatable and reliable generation of shock waves. Moreover, in industrial scenario, changing metal diaphragms after every shot is not desirable. Hence, a diaphragmless shock tube is calibrated and used in this study. Shock Mach numbers up to 3 can be generated with a high degree of repeatability (+/- 4 per cent) for the pressure jumps across the primary shock wave. The shock Mach number scatter is within +/- 1.5 per cent. Copper, brass, and aluminium plates of diameter 60 mm and thickness varying from 0.1 to 1 mm are used. The plate peak over-pressures ranging from 1 to 10 bar are used. The midpoint deflection, circumferential, radial, and thickness strains are measured and using these, the Von Mises strain is also calculated. The experimental results are compared with the numerical values obtained using finite element analysis. The experimental results match well with the numerical values. The plastic hinge effect was also observed in the finite element simulations. Analysis of the failed specimens shows that aluminium plates had mode I failure, whereas copper plates had mode II failure.

Interaction Signatures Stabilizing the NAD(P)-Binding Rossmann Fold: A Structure Network Approach

The fidelity of the folding pathways being encoded in the amino acid sequence is met with challenge in instances where proteins with no sequence homology, performing different functions and no apparent evolutionary linkage, adopt a similar fold. The problem stated otherwise is that a limited fold space is available to a repertoire of diverse sequences. The key question is what factors lead to the formation of a fold from diverse sequences. Here, with the NAD(P)-binding Rossmann fold domains as a case study and using the concepts of network theory, we have unveiled the consensus structural features that drive the formation of this fold. We have proposed a graph theoretic formalism to capture the structural details in terms of the conserved atomic interactions in global milieu, and hence extract the essential topological features from diverse sequences. A unified mathematical representation of the different structures together with a judicious concoction of several network parameters enabled us to probe into the structural features driving the adoption of the NAD(P)-binding Rossmann fold. The atomic interactions at key positions seem to be better conserved in proteins, as compared to the residues participating in these interactions. We propose a ``spatial motif'' and several ``fold specific hot spots'' that form the signature structural blueprints of the NAD(P)-binding Rossmann fold domain. Excellent agreement of our data with previous experimental and theoretical studies validates the robustness and validity of the approach. Additionally, comparison of our results with statistical coupling analysis (SCA) provides further support. The methodology proposed here is general and can be applied to similar problems of interest.

Methodology for Pavement Design Reliability and Back Analysis Using Markov Chain Monte Carlo Simulation

Given the increasing cost of designing and building new highway pavements, reliability analysis has become vital to ensure that a given pavement performs as expected in the field. Recognizing the importance of failure analysis to safety, reliability, performance, and economy, back analysis has been employed in various engineering applications to evaluate the inherent uncertainties of the design and analysis. The probabilistic back analysis method formulated on Bayes' theorem and solved using the Markov chain Monte Carlo simulation method with a Metropolis-Hastings algorithm has proved to be highly efficient to address this issue. It is also quite flexible and is applicable to any type of prior information. In this paper, this method has been used to back-analyze the parameters that influence the pavement life and to consider the uncertainty of the mechanistic-empirical pavement design model. The load-induced pavement structural responses (e.g., stresses, strains, and deflections) used to predict the pavement life are estimated using the response surface methodology model developed based on the results of linear elastic analysis. The failure criteria adopted for the analysis were based on the factor of safety (FOS), and the study was carried out for different sample sizes and jumping distributions to estimate the most robust posterior statistics. From the posterior statistics of the case considered, it was observed that after approximately 150 million standard axle load repetitions, the mean values of the pavement properties decrease as expected, with a significant decrease in the values of the elastic moduli of the expected layers. An analysis of the posterior statistics indicated that the parameters that contribute significantly to the pavement failure were the moduli of the base and surface layer, which is consistent with the findings from other studies. After the back analysis, the base modulus parameters show a significant decrease of 15.8% and the surface layer modulus a decrease of 3.12% in the mean value. The usefulness of the back analysis methodology is further highlighted by estimating the design parameters for specified values of the factor of safety. The analysis revealed that for the pavement section considered, a reliability of 89% and 94% can be achieved by adopting FOS values of 1.5 and 2, respectively. The methodology proposed can therefore be effectively used to identify the parameters that are critical to pavement failure in the design of pavements for specified levels of reliability. DOI: 10.1061/(ASCE)TE.1943-5436.0000455. (C) 2013 American Society of Civil Engineers.

Eulerian two-phase flow simulation and experimental validation of semisolid slurry generation process using cooling slope

Experimental and numerical studies of slurry generation using a cooling slope are presented in the paper. The slope having stainless steel body has been designed and constructed to produce semisolid A356 Al alloy slurry. The pouring temperature of molten metal, slope angle of the cooling slope and slope wall temperature were varied during the experiment. A multiphase numerical model, considering liquid metal and air, has been developed to simulate the liquid metal flow along the cooling channel using an Eulerian two-phase flow approach. Solid fraction evolution of the solidifying melt is tracked at different locations of the cooling channel following Schiel's equation. The continuity, momentum and energy equations are solved considering thin wall boundary condition approach. During solidification of the melt, based on the liquid fraction and latent heat of the alloy, temperature of the alloy is modified continuously by introducing a modified temperature recovery method. Numerical simulations has been carried out for semisolid slurry formation by varying the process parameters such as angle of the cooling slope, cooling slope wall temperature and melt superheat temperature, to understand the effect of process variables on cooling slope semisolid slurry generation process such as temperature distribution, velocity distribution and solid fraction of the solidifying melt. Experimental validation performed for some chosen cases reveals good agreement with the numerical simulations.

Threshold voltage model for accumulation mode polycrystalline SOI MOSFETs and comparisons with experimental results

In this paper, a simple but accurate semi analytical charge sheet model is presented for threshold voltage of accumulation mode polycrystalline silicon on insulator (PSOI) MOSFETs. In this model, we define the threshold voltage (V-T) of the polysilicon accumulation mode MOSFET as the gate voltage required to raise the surface potential (phi(s)) to a value phi(sT) necessary to overcome the charge trapping in the grain boundary and to create channel accumulation charge that is equal to the channel accumulation charge available in the case of single crystal silicon accumulation mode MOSFET at that phi(sT). The correctness of the model is demonstrated by comparing the theoretically estimated values of threshold voltage with the experimentally measured threshold voltages on the accumulation mode PSOI MOSFETs fabricated in the laboratory using LPCVD polysilicon layers doped with boron to achieve dopant densities in the range 3.3 x 10(-15)-5 x 10(17)/cm(3). Further, it is shown that the threshold voltage values of accumulation mode PSOI MOSFETs predicted by the present model match very closely with the experimental results, better than those obtained with the models previously reported in the literature. (C) 2012 Elsevier B.V. All rights reserved.

COMPARATIVE EVALUATION OF THERMAL CONDUCTIVITY OF ZIRCONIA SOLID AND HONEYCOMB STRUCTURES

Porous zirconia ceramic monoliths have been extensively used in thermo-structural applications due to their inherent low thermal conductivity in combination with their adaptability to form complicated shapes through advanced ceramic processing techniques. However, extruded cellular honeycomb structures made from these materials have been less explored for thermal management applications. There exist large potential applications due to their unique configurations, resulting in better heat-management mechanisms. Some of the studies carried out on zirconia honeycombs are safeguarded through patents due to its technical importance, or the information is not in the public domain. In the present study, for the sake of comparison, honeycomb specimens with varying wall thicknesses and unit cell lengths maintaining almost same bulk density of around 90% theoretical and relative density of 0.34-0.37 were prepared and subjected to thermal conductivity evaluation along with the solid samples with relative density of 1.0 using monotonic heating regime methodology. In addition, the effect of channel shape was also evaluated using square and triangular channeled honeycombs with the same relative densities. The results obtained from these specimens were correlated with their configurations to bring out the advantages accrued by using the honeycomb with these configurations. It was observed that a significant decrease in thermal conductivity was achieved in honeycombs, which can be attributed to the behavior of various heat transfer mechanisms that are operative at high temperatures in combination with the considerable reduction in thermal mass and the consequent conduction through the solids.

AN EXPERIMENTAL STUDY ON EFFERVESCENT ATOMIZATION OF BIO-OIL FUELS

This paper presents the work on detailed characterization of effervescent spray of Jatropha and Pongamia pure plant oils. The spray characteristics of these biofuels are compared with those of diesel. Both macroscopic and microscopic spray characteristics at different injection pressures and gas-to-liquid ratio (GLR) have been studied. The particle/droplet imaging analysis (PDIA) technique along with direct imaging methods are used for the purpose of spray characterization. Due to their higher viscosity, pure plant oils showed poor atomization compared to diesel and a blend of diesel and pure plant oil at a given GLR. Pure plant oil sprays showed a lower spray cone angle when compared to diesel and blends at lower GLRs. However, the difference is not significant at higher GLRs. Droplet size measurements at 100 mm downstream of the exit orifice showed reduction in Sauter mean diameter (SMD) diameter with increase in GLR. A radial variation in the SMD is observed for the blend and pure plant oils. Pure oils showed a larger variation when compared to the blend. Spray unsteadiness has been characterized based on the image-to-image variation in the mean droplet diameter and fluctuations in the spray cone angle. Results showed that pure plant oil sprays are more unsteady at lower GLRs when compared to diesel and blend. A critical GLR is identified at which the spray becomes steady. The three regimes of spray operation, namely ``steady spray,'' ``pulsating spray,'' and ``spray and unbroken liquid jet'' are identified in the injection pressure-GLR parameter space for these pure plant oils. Two-phase flow imaging inside the exit orifice shows that for the pure plant oils, the flow is highly transient at low GLRs and the bubbly, slug, and annular two-phase flow regimes are all observed. However, at higher GLRs where the spray is steady, only the annular flow regime is observed.

A method for measurement of planar liquid volume fraction in dense sprays

A methodology for measurement of planar liquid volume fraction in dense sprays using a combination of Planar Laser-Induced Fluorescence (PLIF) and Particle/Droplet Imaging Analysis (PDIA) is presented in this work. The PLIF images are corrected for loss of signal intensity due to laser sheet scattering, absorption and auto-absorption. The key aspect of this work pertains to simultaneously solving the equations involving the corrected PLIF signal and liquid volume fraction. From this, a quantitative estimate of the planar liquid volume fraction is obtained. The corrected PLIF signal and the corrected planar Mie scattering can be also used together to obtain the Sauter Mean Diameter (SMD) distribution by using data from the PDIA technique at a particular location for calibration. This methodology is applied to non-evaporating sprays of diesel and a more viscous pure plant oil at an injection pressure of 1000 bar and a gas pressure of 30 bar in a high pressure chamber. These two fuels are selected since their viscosity values are very different with a consequently very different spray structure. The spatial distribution of liquid volume fraction and SMD is obtained for two fuels. The proposed method is validated by comparing liquid volume fraction obtained by the current method with data from PDIA technique. (C) 2012 Elsevier Inc. All rights reserved.

Damage identification of beam-like structures with contiguous and distributed damage

Structural health monitoring of existing infrastructure is currently an active field of research, where elaborate experimental programs and advanced analytical methods are used in identifying the current state of health of critical structures. Change of static deflection as the indicator of damage is the simplest tool in a structural health monitoring scenario of bridges that is least exploited in damage identification strategies. In this paper, some simple and elegant equations based on loss of symmetry due to damage are derived and presented for identification of damage in a bridge girder modeled as a simply supported beam using changes in static deflections and dynamic parameters. A single contiguous and distributed damage, typical of reinforced or prestressed concrete structures, is assumed for the structure. The methodology is extended for a base-line-free as well as base-line-inclusive measurement. Measurement strategy involves application of loads only at two symmetric points one at a time and deflection measurements at those symmetric points as well as at the midspan of the beam. A laboratory-based experiment is used to validate the approach. Copyright (c) 2012 John Wiley & Sons, Ltd.

Realistic minimum desorption temperatures and compressor sizing for activated carbon + HFC 134a adsorption coolers

A low thermal diffusivity of adsorption beds induces a large thermal gradient across cylindrical adsorbers used in adsorption cooling cycles. This reduces the concentration difference across which a thermal compressor operates. Slow adsorption kinetics in conjunction with the void volume effect further diminishes throughputs from those adsorption thermal compressors. The problem can be partially alleviated by increasing the desorption temperatures. The theme of this paper is the determination the minimum desorption temperature required for a given set of evaporating/condensing temperatures for an activated carbon + HFC 134a adsorption cooler. The calculation scheme is validated from experimental data. Results from a parametric analysis covering a range of evaporating/condensing/desorption temperatures are presented. It is found that the overall uptake efficiency and Carnot COP characterize these bounds. A design methodology for adsorber sizing is evolved. (c) 2012 Elsevier Ltd. All rights reserved.

Experimental investigation on switching characteristics of IGBTs for traction application

In traction application, inverters need to have high reliability on account of wide variation in operating conditions, extreme ambient conditions, thermal cycling and varying DC link voltage. Hence it is important to have a good knowledge of switching characteristics of the devices used. The focus of this paper is to investigate and compare switching characteristics and losses of IGBT modules for traction application. Dependence of device transition times and switching energy losses on dc link voltage, device current and operating temperature is studied experimentally.