Thermodynamic investigation of the MOCVD of copper films from bis(2,2,6,6-tetramethyl-3,5-heptadionato)copper(II)

Equilibrium concentrations of various condensed and gaseous phases have been thermodynamically calculated, using the free energy minimization criterion, for the metalorganic chemical vapour deposition (MOCVD) of copper films using bis(2,2,6,6-tetramethyl-3,5-heptadionato)copper(II) as the precursor material. From among the many chemical species that may possibly result from the CVD process, only those expected on the basis of mass spectrometric analysis and chemical reasoning to be present at equilibrium, under different CVD conditions, are used in the thermodynamic calculations. The study predicts the deposition of pure, carbon-free copper in the inert atmosphere of argon as well as in the reactive hydrogen atmosphere, over a wide range of substrate temperatures and total reactor pressures. Thin films of copper, grown on SiO2/Si(100) substrates from this metalorganic precursor by low pressure CVD have been characterized by XRD and AES. The experimentally determined composition of CVD-grown copper films is in reasonable agreement with that predicted by thermodynamic analysis.

Amino acid interaction preferences in helical membrane proteins

Membrane proteins are involved in a number of important biological functions. Yet, they are poorly understood from the structure and folding point of view. The external environment being drastically different from that of globular proteins, the intra-protein interactions in membrane proteins are also expected to be different. Hence, statistical potentials representing the features of inter-residue interactions based exclusively on the structures of membrane proteins are much needed. Currently, a reasonable number of structures are available, making it possible to undertake such an analysis on membrane proteins. In this study we have examined the inter-residue interaction propensities of amino acids in the membrane spanning regions of the alpha-helical membrane (HM) proteins. Recently we have shown that valuable information can be obtained on globular proteins by the evaluation of the pair-wise interactions of amino acids by classifying them into different structural environments, based on factors such as the secondary structure or the number of contacts that a residue can make. Here we have explored the possible ways of classifying the intra-protein environment of HM proteins and have developed scoring functions based on different classification schemes. On evaluation of different schemes, we find that the scheme which classifies amino acids to different intra-contact environment is the most promising one. Based on this classification scheme, we also redefine the hydrophobicity scale of amino acids in HM proteins.

Ab initio, DFT and transition state theory calculations on 1,2-HF, HCI and CIF elimination reactions from CH2F-CH2Cl

This paper reports ab intio, DFT and transition state theory (TST) calculations on HF, HCI and CIF elimination reactions from CH2Cl-CH2F molecule. Both the ground state and the transition state for HX elimination reactions have been optimized at HF, MP2 and DFT calculations with 6-31G*, 6-31G** and 6-311++G** basis sets. In addition, CCSD(T) single point calculations were carried out with MP2/6-311++G** optimized geometry for more accurate determination of the energies of the minima and transition state, compared to the other methods employed here. Classical barriers are converted to Arrhenius activation energy by TST calculations for comparisons with experimental results. The pre-exponential factors, A, calculated at all levels of theory are significantly larger than the experimental values. For activation energy, E-a DFT gives good results for HF elimination, within 4-8 W mol(-1) from experimental values. None of the methods employed, including CCSD(T), give comparable results for HCI elimination reactions. However, rate constants calculated by CCSD(T) method are in very good agreement with experiment for HCI elimination and they are in reasonable agreement for HF elimination reactions. Due to the strong correlation between A and E., the rate constants could be fit to a lower A and E-a (as given by experimental fitting, corresponding to a tight TS) or to larger A and E-a (as given by high level ab initio calculations, corresponding to a loose TS). The barrier for CIF elimination is determined to be 607 U mol(-1) at HF level and it is unlikely to be important for CH2FCH2Cl. Results for other CH2X-CH2Y (X,Y = F/Cl) are included for comparison.

An improved Monte Carlo scheme for simulation of synthesis of nanoparticles in reverse micelles

An improved Monte Carlo technique is presented in this work to simulate nanoparticle formation through a micellar route. The technique builds on the simulation technique proposed by Bandyopadhyaya et al. (Langmuir 2000, 16, 7139) which is general and rigorous but at the same time very computation intensive, so much so that nanoparticle formation in low occupancy systems cannot be simulated in reasonable time. In view of this, several strategies, rationalized by simple mathematical analyses, are proposed to accelerate Monte Carlo simulations. These are elimination of infructuous events, removal of excess reactant postreaction, and use of smaller micelle population a large number of times. Infructuous events include collision of an empty micelle with another empty one or with another one containing only one molecule or only a solid particle. These strategies are incorporated in a new simulation technique which divides the entire micelle population in four classes and shifts micelles from one class to other as the simulation proceeds. The simulation results, throughly tested using chi-square and other tests, show that the predictions of the improved technique remain unchanged, but with more than an order of magnitude decrease in computational effort for some of the simulations reported in the literature. A post priori validation scheme for the correctness of the simulation results has been utilized to propose a new simulation strategy to arrive at converged simulation results with near minimum computational effort.

The ‘bursting’ phenomenon in a turbulent boundary layer

Using a hot wire in a turbulent boundary layer in air, an experimental study has been made of the frequent periods of activity (to be called ‘bursts’) noticed in a turbulent signal that has been passed through a narrow band-pass filter. Although definitive identification of bursts presents difficulties, it is found that a reasonable characteristic value for the mean interval between such bursts is consistent, at the same Reynolds number, with the mean burst periods measured by Kline et al. (1967), using hydrogen-bubble techniques in water. However, data over the wider Reynolds number range covered here show that, even in the wall or inner layer, the mean burst period scales with outer rather than inner variables; and that the intervals are distributed according to the log normal law. It is suggested that these ‘bursts’ are to be identified with the ‘spottiness’ of Landau & Kolmogorov, and the high-frequency intermittency observed by Batchelor & Townsend. It is also concluded that the dynamics of the energy balance in a turbulent boundary layer can be understood only on the basis of a coupling between the inner and outer layers.

Full Sphere Axisymmetric Simulations of the Solar Dynamo

We explore a full sphere (2D axisymmetric) kinematic solar dynamo model based on the Babcock-Leighton idea that the poloidal field is generated in the surface layers from the decay of tilted bipolar solar active regions. This model incorporates the helioseismically deduced solar rotation profile and an algorithm for buoyancy motivated from simulations of flux tube dynamics. A prescribed deep meridional circulation plays an important role in the advection of magnetic flux. We specifically address the parity issue and show that – contrary to some recent claims – the Babcock-Leighton dynamo can reproduce solar-like dipolar parity if certain reasonable conditions are satisfied in the solar interior, the most important requirement being that the poloidal field of the two hemispheres be efficiently coupled across the equator.

Turbulent flow computations using upwind RANS technique for a flat plate and an airfoil

Reynolds Averaged Navier Stokes (RANS) equations are solved using third order upwind biased Roe's scheme for the inviscid fluxes and second order central difference scheme for the viscous fluxes. The Baldwin & Lomax turbulence model is employed for Reynolds stresses. The governing equations are solved using finite-volume implicit scheme in body fitted curvilinear coordinate O-grid system. Computations axe reported for a flat plate apart from RAE 2822 and NACA 0012 airfoils. Results for the flat plate at M = 0.3, R-c = 4.0 x 10(6) compare favourably with the analytical solution. Results for the two airfoils are compared with experiment. There is a good agreement in C-p distribution between experiment and computation for both the airfoils. Comparison of C-f distribution with experiment for RAE 2822 airfoil is reasonable.

Bounded Unpopularity Matchings

We investigate the following problem: given a set of jobs and a set of people with preferences over the jobs, what is the optimal way of matching people to jobs? Here we consider the notion of popularity. A matching M is popular if there is no matching M' such that more people prefer M' to M than the other way around. Determining whether a given instance admits a popular matching and, if so, finding one, was studied by Abraham et al. (SIAM J. Comput. 37(4):1030-1045, 2007). If there is no popular matching, a reasonable substitute is a matching whose unpopularity is bounded. We consider two measures of unpopularity-unpopularity factor denoted by u(M) and unpopularity margin denoted by g(M). McCutchen recently showed that computing a matching M with the minimum value of u(M) or g(M) is NP-hard, and that if G does not admit a popular matching, then we have u(M) >= 2 for all matchings M in G. Here we show that a matching M that achieves u(M) = 2 can be computed in O(m root n) time (where m is the number of edges in G and n is the number of nodes) provided a certain graph H admits a matching that matches all people. We also describe a sequence of graphs: H = H(2), H(3), ... , H(k) such that if H(k) admits a matching that matches all people, then we can compute in O(km root n) time a matching M such that u(M) <= k - 1 and g(M) <= n(1 - 2/k). Simulation results suggest that our algorithm finds a matching with low unpopularity in random instances.

Nitrogen and carbon flows through Belandur lake - Role of Bellandur lake as a natural wetland treating Bangalore wastewater

Much of the Bangalore sewage is treated in three streams namely Bellandur (K&C Valley),Vrishabhavati and Hebbal-Nagavara stream systems. Among these it is estimated that out of a total of about 500MLD of partially treated sewage is let into the Bellandur tank. We estimate that a total of about 77t N non-industrial anthropogenic nitrogen efflux (mainly urine and excreta) in Bangalore city. This is distributed between that handled by the three sewage streams, soak-pits and land deposition. About 17-24.5t N enters the Bellandur tank daily. This has been happening over few decades and our observations suggest that this approximately 380ha tank is functioning as a C and N removal system with reasonable efficiency. The ammoniacal and nitrate nitrogen content of the water at the discharge points were estimated and found that over 80% of the nitrogen influx and over 75% of the C influx is removed by this tank system. We observed that there are three nitrogen sinks namely bacterial, micro-algal and macrophytes. The micro-algal fraction is dominated by Microcystis and Euglenophyceae members and they appear to constitute a significant fraction. Water hyacinth represents the single largest representative of the macrophytes. This tank has been functioning in this manner for over three decades. We attempt to study this phenomenon from a material balance approach and show that it is functioning with a reasonable degree of satisfaction as a natural wetland. As the population served and concomitant influx into this wetland increases, there is a potential for the system to be overloaded and to collapse. Therefore a better understanding of its function and the need for maintenance is discussed in the paper.

Modeling Indian Ocean circulation: Bay of Bengal fresh water plume and the Arabian Sea Mini Warm Pool

The Indian subcontinent divides the north Indian Ocean into two tropical basins, namely the Arabian Sea and the Bay of Bengal. The Arabian Sea has high salinity whereas the salinity of the Bay of Bengal is much lower due to the contrast in freshwater forcing of the two basins. The freshwater received by the Bay in large amounts during the summer monsoon through river discharge is flushed out annually by ocean circulation. After the withdrawal of the summer monsoon, the Ganga – Brahmaputra river plume flows first along the Indian coast and then around Sri Lanka into the Arabian Sea creating a low salinity pool in the southeastern Arabian Sea (SEAS). In the same region, during the pre-monsoon months of February – April, a warm pool, known as the Arabian Sea Mini Warm Pool (ASMWP), which is distinctly warmer than the rest of the Indian Ocean, takes shape. In fact, this is the warmest region in the world oceans during this period. Simulation of the river plume and its movement as well as its implications to thermodynamics has been a challenging problem for models of Indian Ocean. Here we address these issues using an ocean general circulation model – first we show that the model is capable of reproducing fresh plumes in the Bay of Bengal as well as its movement and then we use the model to determine the processes that lead to formation of the ASMWP. Hydrographic observations from the western Bay of Bengal have shown the presence of a fresh plume along the northern part of the Indian coast during summer monsoon. The Indian Ocean model when forced by realistic winds and climatological river discharge reproduces the fresh plume with reasonable accuracy. The fresh plume does not advect along the Indian coast until the end of summer monsoon. The North Bay Monsoon Current, which flows eastward in the northern Bay, separates the low salinity water from the more saline southern parts of the bay and thus plays an important role in the fresh water budget of the Bay of Bengal. The model also reproduces the surge of the fresh-plume along the Indian coast, into the Arabian Sea during northeast monsoon. Mechanisms that lead to the formation of the Arabian Sea Mini Warm Pool are investigated using several numerical experiments. Contrary to the existing theories, we find that salinity effects are not necessary for the formation of the ASMWP. The orographic effects of the Sahyadris (Western Ghats) and resulting reduction in wind speed leads to the formation of the ASMWP. During November – April, the SEAS behave as a low-wind heatdominated regime where the evolution of sea surface temperature is solely determined by atmospheric forcing. In such regions the evolution of surface layer temperature is not dependent on the characteristics of the subsurface ocean such as the barrier layer and temperature inversion.

New Ventures’ influence on the Growth of SME Employment, Production and Exports in India: Does Institutional Credit matter?

New ventures are considered to be a major source of small firm growth. In Indian context the contribution of new ventures in terms of new employment, production and exports has largely remained unexplored. It is equally important and unexplored, the significance of the contribution of bank credit to the growth of new ventures in India. This paper is an attempt to throw light on these two aspects. The research is based on secondary data of the liberalized period provided by Ministry of Micro, Small and Medium Enterprises, Government of India and Reserve Bank of India. To analyze the influence of bank credit growth on new ventures and the influence of new ventures on growth of additional employment, additional production and additional exports, we used a Bi-Variate Vector Auto Regression. Based on the model generated, Granger causality tests are conducted to obtain the results. The study found that rate of growth of bank credit causes the number of new ventures, implying any increase in the rate of growth of bank credit will be beneficial to the growth of new ventures. The study also concluded that new ventures are not causing the growth of additional employment or additional production. However new ventures cause the growth of additional exports. This is reasonable as entrepreneurs start their new ventures with minimum possible employment and relatively low rate of capacity utilization and they come up to take advantage of the process of globalization by catering to the international market.

Rough Core Vector Clustering

Support Vector Clustering has gained reasonable attention from the researchers in exploratory data analysis due to firm theoretical foundation in statistical learning theory. Hard Partitioning of the data set achieved by support vector clustering may not be acceptable in real world scenarios. Rough Support Vector Clustering is an extension of Support Vector Clustering to attain a soft partitioning of the data set. But the Quadratic Programming Problem involved in Rough Support Vector Clustering makes it computationally expensive to handle large datasets. In this paper, we propose Rough Core Vector Clustering algorithm which is a computationally efficient realization of Rough Support Vector Clustering. Here Rough Support Vector Clustering problem is formulated using an approximate Minimum Enclosing Ball problem and is solved using an approximate Minimum Enclosing Ball finding algorithm. Experiments done with several Large Multi class datasets such as Forest cover type, and other Multi class datasets taken from LIBSVM page shows that the proposed strategy is efficient, finds meaningful soft cluster abstractions which provide a superior generalization performance than the SVM classifier.

Influence of working fluid on the performance of a standing-wave thermoacoustic prime mover

The thermoacoustic prime mover (TAPM) is an attractive alternative as a pressure wave generator to drive Pulse Tube Cryocoolers (PTCs), by the absence of moving parts, construction simplicity, reasonable efficiency, and environmental friendly. Decreasing the resonance frequency and improving the efficiency of the TAPM are important to drive the PTCs. These are controlled by the working gas parameters other than the dimensions of TAPM. In this technical note, the experimental studies carried out to evaluate the influence of different working fluids on the performances of a twin standing wave TAPM at various operating pressures have been compared with the simulation studies of the same system using DeltaEc wherever possible. The reasonably good agreement between them indicates the utility of DeltaEc for the optimal design of TAPM with the right working fluids for practical applications. (C) 2011 Elsevier Ltd. All rights reserved.

Real-time Computer Simulation of Three Dimensional Elastostatics using the Finite Point Method

Real-time simulation of deformable solids is essential for some applications such as biological organ simulations for surgical simulators. In this work, deformable solids are approximated to be linear elastic, and an easy and straight forward numerical technique, the Finite Point Method (FPM), is used to model three dimensional linear elastostatics. Graphics Processing Unit (GPU) is used to accelerate computations. Results show that the Finite Point Method, together with GPU, can compute three dimensional linear elastostatic responses of solids at rates suitable for real-time graphics, for solids represented by reasonable number of points.

Pseudo-time particle filtering for diffuse optical tomography

We recast the reconstruction problem of diffuse optical tomography (DOT) in a pseudo-dynamical framework and develop a method to recover the optical parameters using particle filters, i.e., stochastic filters based on Monte Carlo simulations. In particular, we have implemented two such filters, viz., the bootstrap (BS) filter and the Gaussian-sum (GS) filter and employed them to recover optical absorption coefficient distribution from both numerically simulated and experimentally generated photon fluence data. Using either indicator functions or compactly supported continuous kernels to represent the unknown property distribution within the inhomogeneous inclusions, we have drastically reduced the number of parameters to be recovered and thus brought the overall computation time to within reasonable limits. Even though the GS filter outperformed the BS filter in terms of accuracy of reconstruction, both gave fairly accurate recovery of the height, radius, and location of the inclusions. Since the present filtering algorithms do not use derivatives, we could demonstrate accurate contrast recovery even in the middle of the object where the usual deterministic algorithms perform poorly owing to the poor sensitivity of measurement of the parameters. Consistent with the fact that the DOT recovery, being ill posed, admits multiple solutions, both the filters gave solutions that were verified to be admissible by the closeness of the data computed through them to the data used in the filtering step (either numerically simulated or experimentally generated). (C) 2011 Optical Society of America