Diffusion ordered spectroscopy for resolution of double bonded cis, trans-isomers

NMR spectroscopic separation of double bonded cis- and trans-isomers, that have different molecular shapes but identical mass have been carried out using Diffusion Ordered Spectroscopy (DOSY). The mixtures of fumaric acid and maleic acid, that have similar hydrodynamic radii, have resolved been on the basis of their diffusion coefficients arising due to their different tendencies to associate with micelles or reverse micelles. Sodium dodecyl sulfate (SDS) and Dioctyl sulfosuccinate sodium salt (AOT) have been used as the media to mimic the chromatographic conditions, modify the average mobility and to achieve differential diffusion rates. The best separation of the components has been achieved by Dioctyl sulfosuccinate sodium salt (AOT) in D2O solution. (C) 2012 Elsevier B.V. All rights reserved.

Extracting Three Dimensional Surface Model of Human Kidney from the Visible Human Data Set using Free Software

Three dimensional digital model of a representative human kidney is needed for a surgical simulator that is capable of simulating a laparoscopic surgery involving kidney. Buying a three dimensional computer model of a representative human kidney, or reconstructing a human kidney from an image sequence using commercial software, both involve (sometimes significant amount of) money. In this paper, author has shown that one can obtain a three dimensional surface model of human kidney by making use of images from the Visible Human Data Set and a few free software packages (ImageJ, ITK-SNAP, and MeshLab in particular). Images from the Visible Human Data Set, and the software packages used here, both do not cost anything. Hence, the practice of extracting the geometry of a representative human kidney for free, as illustrated in the present work, could be a free alternative to the use of expensive commercial software or to the purchase of a digital model.

Molecular probe dynamics reveals suppression of ice-like regions in strongly confined supercooled water

The structure of the hydrogen bond network is a key element for understanding water's thermodynamic and kinetic anomalies. While ambient water is strongly believed to be a uniform, continuous hydrogen-bonded liquid, there is growing consensus that supercooled water is better described in terms of distinct domains with either a low-density ice-like structure or a high-density disordered one. We evidenced two distinct rotational mobilities of probe molecules in interstitial supercooled water of polycrystalline ice Banerjee D, et al. (2009) ESR evidence for 2 coexisting liquid phases in deeply supercooled bulk water. Proc Natl Acad Sci USA 106: 11448-11453]. Here we show that, by increasing the confinement of interstitial water, the mobility of probe molecules, surprisingly, increases. We argue that loose confinement allows the presence of ice-like regions in supercooled water, whereas a tighter confinement yields the suppression of this ordered fraction and leads to higher fluidity. Compelling evidence of the presence of ice-like regions is provided by the probe orientational entropy barrier which is set, through hydrogen bonding, by the configuration of the surrounding water molecules and yields a direct measure of the configurational entropy of the same. We find that, under loose confinement of supercooled water, the entropy barrier surmounted by the slower probe fraction exceeds that of equilibrium water by the melting entropy of ice, whereas no increase of the barrier is observed under stronger confinement. The lower limit of metastability of supercooled water is discussed.

Cyclodextrin and its complexation for resolution of isomers using diffusion ordered spectroscopy

Diffusion ordered spectroscopy (DOSY) generally fails to separate the peaks pertaining to isomeric species possessing identical molecular weights and similar hydrodynamic radii. The present study demonstrates the resolution of isomers using alpha/beta-cyclodextrin as a co-solute by Matrix Assisted Diffusion Ordered Spectroscopy. The resolution of isomers has been achieved by measuring the significant differences in the diffusion rates between the positional isomers of aminobenzoic acids, benzenedicarboxylic acids and between the cis, trans isomers, fumaric acid and maleic acid. (C) 2012 Elsevier B.V. All rights reserved.

Weakly ordered chiral alignment medium derived from 5 `-GMP: guanosine

A novel weakly ordered chiral lyotropic alignment medium, derived by the self-assembly of guanosine 5'-monophosphate (5'-GMP) : guanosine for scaling RDCs to desired strengths and for the discrimination of enantiomers, is reported. The preparation of this inexpensive mesophase is straightforward, requires less time (1 h), and is sustainable, reversible and tunable over a wide range of temperature (280-330 K) and concentration.

Automatic road extraction using high resolution satellite images based on Level Set and Mean Shift methods

Analysis of high resolution satellite images has been an important research topic for urban analysis. One of the important features of urban areas in urban analysis is the automatic road network extraction. Two approaches for road extraction based on Level Set and Mean Shift methods are proposed. From an original image it is difficult and computationally expensive to extract roads due to presences of other road-like features with straight edges. The image is preprocessed to improve the tolerance by reducing the noise (the buildings, parking lots, vegetation regions and other open spaces) and roads are first extracted as elongated regions, nonlinear noise segments are removed using a median filter (based on the fact that road networks constitute large number of small linear structures). Then road extraction is performed using Level Set and Mean Shift method. Finally the accuracy for the road extracted images is evaluated based on quality measures. The 1m resolution IKONOS data has been used for the experiment.

Determination of favorable inter-particle interactions for formation of substitutionally ordered solid phases from a binary mixture of oppositely charged colloidal suspensions

The solid phase formed by a binary mixture of oppositely charged colloidal particles can be either substitutionally ordered or substitutionally disordered depending on the nature and strength of interactions among the particles. In this work, we use Monte Carlo molecular simulations along with the Gibbs-Duhem integration technique to map out the favorable inter-particle interactions for the formation of substitutionally ordered crystalline phases from a fluid phase. The inter-particle interactions are modeled using the hard core Yukawa potential but the method can be easily extended to other systems of interest. The study obtains a map of interactions depicting regions indicating the type of the crystalline aggregate that forms upon phase transition.

An experimental set-up for carbon isotopic analysis of atmospheric CO2 and an example of ecosystem response during solar eclipse 2010

We present here, an experimental set-up developed for the first time in India for the determination of mixing ratio and carbon isotopic ratio of air-CO2. The set-up includes traps for collection and extraction of CO2 from air samples using cryogenic procedures, followed by the measurement of CO2 mixing ratio using an MKS Baratron gauge and analysis of isotopic ratios using the dual inlet peripheral of a high sensitivity isotope ratio mass spectrometer (IRMS) MAT 253. The internal reproducibility (precision) for the PC measurement is established based on repeat analyses of CO2 +/- 0.03 parts per thousand. The set-up is calibrated with international carbonate and air-CO2 standards. An in-house air-CO2 mixture, `OASIS AIRMIX' is prepared mixing CO2 from a high purity cylinder with O-2 and N-2 and an aliquot of this mixture is routinely analyzed together with the air samples. The external reproducibility for the measurement of the CO2 mixing ratio and carbon isotopic ratios are +/- 7 (n = 169) mu mol.mol(-1) and +/- 0.05 (n = 169) parts per thousand based on the mean of the difference between two aliquots of reference air mixture analyzed during daily operation carried out during November 2009-December 2011. The correction due to the isobaric interference of N2O on air-CO2 samples is determined separately by analyzing mixture of CO2 (of known isotopic composition) and N2O in varying proportions. A +0.2 parts per thousand correction in the delta C-13 value for a N2O concentration of 329 ppb is determined. As an application, we present results from an experiment conducted during solar eclipse of 2010. The isotopic ratio in CO2 and the carbon dioxide mixing ratio in the air samples collected during the event are different from neighbouring samples, suggesting the role of atmospheric inversion in trapping the emitted CO2 from the urban atmosphere during the eclipse.

On finding a set of healthy individuals from a large population

In this paper, we explore fundamental limits on the number of tests required to identify a given number of ``healthy'' items from a large population containing a small number of ``defective'' items, in a nonadaptive group testing framework. Specifically, we derive mutual information-based upper bounds on the number of tests required to identify the required number of healthy items. Our results show that an impressive reduction in the number of tests is achievable compared to the conventional approach of using classical group testing to first identify the defective items and then pick the required number of healthy items from the complement set. For example, to identify L healthy items out of a population of N items containing K defective items, when the tests are reliable, our results show that O(K(L - 1)/(N - K)) measurements are sufficient. In contrast, the conventional approach requires O(K log(N/K)) measurements. We derive our results in a general sparse signal setup, and hence, they are applicable to other sparse signal-based applications such as compressive sensing also.

A Hybrid Parallel Algorithm for Computing and Tracking Level Set Topology

The contour tree is a topological abstraction of a scalar field that captures evolution in level set connectivity. It is an effective representation for visual exploration and analysis of scientific data. We describe a work-efficient, output sensitive, and scalable parallel algorithm for computing the contour tree of a scalar field defined on a domain that is represented using either an unstructured mesh or a structured grid. A hybrid implementation of the algorithm using the GPU and multi-core CPU can compute the contour tree of an input containing 16 million vertices in less than ten seconds with a speedup factor of upto 13. Experiments based on an implementation in a multi-core CPU environment show near-linear speedup for large data sets.

Note: Effect of fluid phase compositions on the formation of substitutionally ordered solid phases from a binary mixture of oppositely charged colloidal suspensions

A binary mixture of oppositely charged colloidal particles can self-assemble into either a substitutionally ordered or substitutionally disordered crystalline phase depending on the nature and strength of interactions among the particles. An earlier study had mapped out favorable inter-particle interactions for the formation of substitutionally ordered crystalline phases from a fluid phase using Monte Carlo molecular simulations along with the Gibbs-Duhem integration technique. In this paper, those studies are extended to determine the effect of fluid phase composition on formation of substitutionally ordered solid phases.

Vorticity moments in four numerical simulations of the 3D Navier-Stokes equations

The issue of intermittency in numerical solutions of the 3D Navier-Stokes equations on a periodic box 0, L](3) is addressed through four sets of numerical simulations that calculate a new set of variables defined by D-m(t) = (pi(-1)(0) Omega(m))(alpha m) for 1 <= m <= infinity where alpha(m) = 2m/(4m - 3) and Omega(m)(t)](2m) = L-3 integral(v) vertical bar omega vertical bar(2m) dV with pi(0) = vL(-2). All four simulations unexpectedly show that the D-m are ordered for m = 1,..., 9 such that Dm+1 < D-m. Moreover, the D-m squeeze together such that Dm+1/D-m NE arrow 1 as m increases. The values of D-1 lie far above the values of the rest of the D-m, giving rise to a suggestion that a depletion of nonlinearity is occurring which could be the cause of Navier-Stokes regularity. The first simulation is of very anisotropic decaying turbulence; the second and third are of decaying isotropic turbulence from random initial conditions and forced isotropic turbulence at fixed Grashof number respectively; the fourth is of very-high-Reynolds-number forced, stationary, isotropic turbulence at up to resolutions of 4096(3).

Electrical switching, SET-RESET, and Raman scattering studies on Ge15Te80-xIn5Agx glasses

Bulk Ge15Te85-xIn5Agx glasses are shown to exhibit electrical switching with switching/threshold voltages in the range of 70-120V for a sample thickness of 0.3 mm. Further, the samples exhibit threshold or memory behavior depending on the ON state current. The compositional studies confirm the presence of an intermediate phase in the range 8 <= x <= 16, revealed earlier by thermal studies. Further, SET-RESET studies have been performed by these glasses using a triangular pulse of 6 mA amplitude (for SET) and 21 mA amplitude (for RESET). Raman studies of the samples after the SET and RESET operations reveal that the SET state is a crystalline phase which is obtained by thermal annealing and the RESET state is the glassy state, similar to the as-quenched samples. It is interesting to note that the samples in the intermediate phase, especially compositions at x = 10, 12, and 14 withstand more set-reset cycles. This indicates compositions in the intermediate phase are better suited for phase change memory applications. (C) 2014 AIP Publishing LLC.

Toward a Scalable Working Set Size Estimation Method and Its Application for Chip Multiprocessors

It is essential to accurately estimate the working set size (WSS) of an application for various optimizations such as to partition cache among virtual machines or reduce leakage power dissipated in an over-allocated cache by switching it OFF. However, the state-of-the-art heuristics such as average memory access latency (AMAL) or cache miss ratio (CMR) are poorly correlated to the WSS of an application due to 1) over-sized caches and 2) their dispersed nature. Past studies focus on estimating WSS of an application executing on a uniprocessor platform. Estimating the same for a chip multiprocessor (CMP) with a large dispersed cache is challenging due to the presence of concurrently executing threads/processes. Hence, we propose a scalable, highly accurate method to estimate WSS of an application. We call this method ``tagged WSS (TWSS)'' estimation method. We demonstrate the use of TWSS to switch-OFF the over-allocated cache ways in Static and Dynamic NonUniform Cache Architectures (SNUCA, DNUCA) on a tiled CMP. In our implementation of adaptable way SNUCA and DNUCA caches, decision of altering associativity is taken by each L2 controller. Hence, this approach scales better with the number of cores present on a CMP. It gives overall (geometric mean) 26% and 19% higher energy-delay product savings compared to AMAL and CMR heuristics on SNUCA, respectively.

An extended finite element model coupled with level set method for stable pitting corrosion

Mass balance between metal and electrolytic solution, separated by a moving interface, in stable pit growth results in a set of governing equations which are solved for concentration field and interface position (pit boundary evolution), which requires only three inputs, namely the solid metal concentration, saturation concentration of the dissolved metal ions and diffusion coefficient. A combined eXtended Finite Element Model (XFEM) and level set method is developed in this paper. The extended finite element model handles the jump discontinuity in the metal concentrations at the interface, by using discontinuous-derivative enrichment formulation for concentration discontinuity at the interface. This eliminates the requirement of using front conforming mesh and re-meshing after each time step as in conventional finite element method. A numerical technique known as level set method tracks the position of the moving interface and updates it over time. Numerical analysis for pitting corrosion of stainless steel 304 is presented. The above proposed method is validated by comparing the numerical results with experimental results, exact solutions and some other approximate solutions.